Ab initio lattice dynamics of metal surfaces

International Nuclear Information System (INIS)

Heid, R.; Bohnen, K.-P.

2003-01-01

Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces

Dynamical speckles in watery surfaces

International Nuclear Information System (INIS)

Llovera-Gonzalez, J.J.; Moreno-Yeras, A.; Garcia-Diaz, M.; Alvarez-Salgado, Y.

2009-01-01

Recovery of watery surfaces with monolayer of surfactant substances is of interest in diverse technological applications. The format ion and study of molecular monolayer deposited in these surfaces require the application of measurements techniques that allow evaluating the recovery grade locally without modifying practically the studied surface. In this paper the preliminary results obtained by the authors it plows exposed applying the technique of dynamic speckle interferometry in watery surfaces and their consideration like to possible resource to measure the grade of local recovery of these surfaces on the it bases that the speckles pattern dog reveal the dynamics of evaporation that takes place in the same ones. (Author)

Molecular dynamics simulation of self-diffusion processes in titanium in bulk material, on grain junctions and on surface.

Science.gov (United States)

Sushko, Gennady B; Verkhovtsev, Alexey V; Yakubovich, Alexander V; Schramm, Stefan; Solov'yov, Andrey V

2014-08-21

The process of self-diffusion of titanium atoms in a bulk material, on grain junctions and on surface is explored numerically in a broad temperature range by means of classical molecular dynamics simulation. The analysis is carried out for a nanoscale cylindrical sample consisting of three adjacent sectors and various junctions between nanocrystals. The calculated diffusion coefficient varies by several orders of magnitude for different regions of the sample. The calculated values of the bulk diffusion coefficient correspond reasonably well to the experimental data obtained for solid and molten states of titanium. Investigation of diffusion in the nanocrystalline titanium is of a significant importance because of its numerous technological applications. This paper aims to reduce the lack of data on diffusion in titanium and describe the processes occurring in bulk, at different interfaces and on surface of the crystalline titanium.

Mapping Carrier Dynamics on Material Surfaces in Space and Time using Scanning Ultrafast Electron Microscopy

KAUST Repository

Sun, Jingya; Adhikari, Aniruddha; Shaheen, Basamat; Yang, Haoze; Mohammed, Omar F.

2016-01-01

Selectively capturing the ultrafast dynamics of charge carriers on materials surfaces and at interfaces is crucial to the design of solar cells and optoelectronic devices. Despite extensive research efforts over the past few decades, information and understanding about surface-dynamical processes, including carrier trapping and recombination remains extremely limited. A key challenge is to selectively map such dynamic processes, a capability that is hitherto impractical by time-resolved laser techniques, which are limited by the laser’s relatively large penetration depth and consequently they record mainly bulk information. Such surface dynamics can only be mapped in real space and time by applying four-dimensional (4D) scanning ultrafast electron microscopy (S-UEM), which records snapshots of materials surfaces with nanometer spatial and sub-picosecond temporal resolutions. In this method, the secondary electron (SE) signal emitted from the sample’s surface is extremely sensitive to the surface dynamics and is detected in real time. In several unique applications, we spatially and temporally visualize the SE energy gain and loss, the charge carrier dynamics on the surface of InGaN nanowires and CdSe single crystals and its powder film. We also provide the mechanisms for the observed dynamics, which will be the foundation for future potential applications of S-UEM to a wide range of studies on material surfaces and device interfaces.

Mapping Carrier Dynamics on Material Surfaces in Space and Time using Scanning Ultrafast Electron Microscopy

KAUST Repository

Sun, Jingya

2016-02-25

Selectively capturing the ultrafast dynamics of charge carriers on materials surfaces and at interfaces is crucial to the design of solar cells and optoelectronic devices. Despite extensive research efforts over the past few decades, information and understanding about surface-dynamical processes, including carrier trapping and recombination remains extremely limited. A key challenge is to selectively map such dynamic processes, a capability that is hitherto impractical by time-resolved laser techniques, which are limited by the laser’s relatively large penetration depth and consequently they record mainly bulk information. Such surface dynamics can only be mapped in real space and time by applying four-dimensional (4D) scanning ultrafast electron microscopy (S-UEM), which records snapshots of materials surfaces with nanometer spatial and sub-picosecond temporal resolutions. In this method, the secondary electron (SE) signal emitted from the sample’s surface is extremely sensitive to the surface dynamics and is detected in real time. In several unique applications, we spatially and temporally visualize the SE energy gain and loss, the charge carrier dynamics on the surface of InGaN nanowires and CdSe single crystals and its powder film. We also provide the mechanisms for the observed dynamics, which will be the foundation for future potential applications of S-UEM to a wide range of studies on material surfaces and device interfaces.

Dynamic Wetting Behavior of Vibrated Droplets on a Micropillared Surface

Directory of Open Access Journals (Sweden)

Zhi-hai Jia

2016-01-01

Full Text Available The dynamical wetting behavior has been observed under vertical vibration of a water droplet placed on a micropillared surface. The wetting transition takes place under the different processes. In compression process, the droplet is transited from Cassie state to Wenzel state. The droplet undergoes a Wenzel-Cassie wetting transition in restoring process and the droplet bounces off from the surface in bouncing process. Meanwhile, the wetting and dewetting models during vibration are proposed. The wetting transition is confirmed by the model calculation. This study has potential to be used to control the wetting state.

Non-equilibrium dynamics of single polymer adsorption to solid surfaces

International Nuclear Information System (INIS)

Panja, Debabrata; Barkema, Gerard T; Kolomeisky, Anatoly B

2009-01-01

The adsorption of polymers to surfaces is crucial for understanding many fundamental processes in nature. Recent experimental studies indicate that the adsorption dynamics is dominated by non-equilibrium effects. We investigate the adsorption of a single polymer of length N to a planar solid surface in the absence of hydrodynamic interactions. We find that for weak adsorption energies the adsorption timescales ∼N (1+2ν)/(1+ν) , where ν is the Flory exponent for the polymer. We argue that in this regime the single chain adsorption is closely related to a field-driven polymer translocation through narrow pores. Surprisingly, for high adsorption energies the adsorption time becomes longer, as it scales as ∼N 1+ν , which is explained by strong stretching of the unadsorbed part of the polymer close to the adsorbing surface. These two dynamic regimes are separated by an energy scale that is characterized by non-equilibrium contributions during the adsorption process. (fast track communication)

Upper Meter Processes: Short Wind Waves, Surface Flow, and Micro-Turbulence

National Research Council Canada - National Science Library

Jaehne, Bernd

2000-01-01

The primary goal of this project was to advance the knowledge of small-scale air-sea interaction processes at the ocean surface, focussing on the dynamics of short waves, the surface flow field and the micro-turbulence...

Nanoparticles dynamics on a surface: fractal pattern formation and fragmentation

DEFF Research Database (Denmark)

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

2010-01-01

In this paper we review our recent results on the formation and the post-growth relaxation processes of nanofractals on surface. For this study we developed a method which describes the internal dynamics of particles in a fractal and accounts for their diffusion and detachment. We demonstrate...... that these kinetic processes determine the final shape of the islands on surface after post-growth relaxation. We consider different scenarios of fractal relaxation and analyze the time evolution of the island's morphology....

The estimation of dynamic contact angle of ultra-hydrophobic surfaces using inclined surface and impinging droplet methods

Science.gov (United States)

Jasikova, Darina; Kotek, Michal

2014-03-01

The development of industrial technology also brings with optimized surface quality, particularly where there is contact with food. Application ultra-hydrophobic surface significantly reduces the growth of bacteria and facilitates cleaning processes. Testing and evaluation of surface quality are used two methods: impinging droplet and inclined surface method optimized with high speed shadowgraphy, which give information about dynamic contact angle. This article presents the results of research into new methods of measuring ultra-hydrophobic patented technology.

Dynamics of Wetting of Ultra Hydrophobic Surfaces

Science.gov (United States)

Mohammad Karim, Alireza; Kim, Jeong-Hyun; Rothstein, Jonathan; Kavehpour, Pirouz; Mechanical and Industrial Engineering, University of Massachusetts, Amherst Collaboration

2013-11-01

Controlling the surface wettability of hydrophobic and super hydrophobic surfaces has extensive industrial applications ranging from coating, painting and printing technology and waterproof clothing to efficiency increase in power and water plants. This requires enhancing the knowledge about the dynamics of wetting on these hydrophobic surfaces. We have done experimental investigation on the dynamics of wetting on hydrophobic surfaces by looking deeply in to the dependency of the dynamic contact angles both advancing and receding on the velocity of the three-phase boundary (Solid/Liquid/Gas interface) using the Wilhelmy plate method with different ultra-hydrophobic surfaces. Several fluids with different surface tension and viscosity are used to study the effect of physical properties of liquids on the governing laws.

Real-Space Imaging of Carrier Dynamics of Materials Surfaces by Second-Generation Four-Dimensional Scanning Ultrafast Electron Microscopy

KAUST Repository

Sun, Jingya

2015-09-14

In the fields of photocatalysis and photovoltaics, ultrafast dynamical processes, including carrier trapping and recombination on material surfaces, are among the key factors that determine the overall energy conversion efficiency. A precise knowledge of these dynamical events on the nanometer (nm) and femtosecond (fs) scales was not accessible until recently. The only way to access such fundamental processes fully is to map the surface dynamics selectively in real space and time. In this study, we establish a second generation of four-dimensional scanning ultrafast electron microscopy (4D S-UEM) and demonstrate the ability to record time-resolved images (snapshots) of material surfaces with 650 fs and ∼5 nm temporal and spatial resolutions, respectively. In this method, the surface of a specimen is excited by a clocking optical pulse and imaged using a pulsed primary electron beam as a probe pulse, generating secondary electrons (SEs), which are emitted from the surface of the specimen in a manner that is sensitive to the local electron/hole density. This method provides direct and controllable information regarding surface dynamics. We clearly demonstrate how the surface morphology, grains, defects, and nanostructured features can significantly impact the overall dynamical processes on the surface of photoactive-materials. In addition, the ability to access two regimes of dynamical probing in a single experiment and the energy loss of SEs in semiconductor-nanoscale materials will also be discussed.

Dynamical analysis of surface-insulated planar wire array Z-pinches

Science.gov (United States)

Li, Yang; Sheng, Liang; Hei, Dongwei; Li, Xingwen; Zhang, Jinhai; Li, Mo; Qiu, Aici

2018-05-01

The ablation and implosion dynamics of planar wire array Z-pinches with and without surface insulation are compared and discussed in this paper. This paper first presents a phenomenological model named the ablation and cascade snowplow implosion (ACSI) model, which accounts for the ablation and implosion phases of a planar wire array Z-pinch in a single simulation. The comparison between experimental data and simulation results shows that the ACSI model could give a fairly good description about the dynamical characteristics of planar wire array Z-pinches. Surface insulation introduces notable differences in the ablation phase of planar wire array Z-pinches. The ablation phase is divided into two stages: insulation layer ablation and tungsten wire ablation. The two-stage ablation process of insulated wires is simulated in the ACSI model by updating the formulas describing the ablation process.

Molecular dynamics simulation of annealed ZnO surfaces

Energy Technology Data Exchange (ETDEWEB)

Min, Tjun Kit; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

2015-04-24

The effect of thermally annealing a slab of wurtzite ZnO, terminated by two surfaces, (0001) (which is oxygen-terminated) and (0001{sup ¯}) (which is Zn-terminated), is investigated via molecular dynamics simulation by using reactive force field (ReaxFF). We found that upon heating beyond a threshold temperature of ∼700 K, surface oxygen atoms begin to sublimate from the (0001) surface. The ratio of oxygen leaving the surface at a given temperature increases as the heating temperature increases. A range of phenomena occurring at the atomic level on the (0001) surface has also been explored, such as formation of oxygen dimers on the surface and evolution of partial charge distribution in the slab during the annealing process. It was found that the partial charge distribution as a function of the depth from the surface undergoes a qualitative change when the annealing temperature is above the threshold temperature.

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

Science.gov (United States)

Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach

Science.gov (United States)

Prucker, V.; Bockstedte, M.; Thoss, M.; Coto, P. B.

2018-03-01

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Decay of surface nanostructures via long-time-scale dynamics

International Nuclear Information System (INIS)

Voter, A.F.; Stanciu, N.

1998-01-01

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors have developed a new approach for extending the time scale of molecular dynamics simulations. For infrequent-event systems, the category that includes most diffusive events in the solid phase, this hyperdynamics method can extend the simulation time by a few orders of magnitude compared to direct molecular dynamics. The trajectory is run on a potential surface that has been biased to raise the energy in the potential basins without affecting the transition state region. The method is described and applied to surface and bulk diffusion processes, achieving microsecond and millisecond simulation times. The authors have also developed a new parallel computing method that is efficient for small system sizes. The combination of the hyperdynamics with this parallel replica dynamics looks promising as a general materials simulation tool

Study on Dynamic Development of Three-dimensional Weld Pool Surface in Stationary GTAW

Science.gov (United States)

Huang, Jiankang; He, Jing; He, Xiaoying; Shi, Yu; Fan, Ding

2018-04-01

The weld pool contains abundant information about the welding process. In particular, the type of the weld pool surface shape, i. e., convex or concave, is determined by the weld penetration. To detect it, an innovative laser-vision-based sensing method is employed to observe the weld pool surface of the gas tungsten arc welding (GTAW). A low-power laser dots pattern is projected onto the entire weld pool surface. Its reflection is intercepted by a screen and captured by a camera. Then the dynamic development process of the weld pool surface can be detected. By observing and analyzing, the change of the reflected laser dots reflection pattern, for shape of the weld pool surface shape, was found to closely correlate to the penetration of weld pool in the welding process. A mathematical model was proposed to correlate the incident ray, reflected ray, screen and surface of weld pool based on structured laser specular reflection. The dynamic variation of the weld pool surface and its corresponding dots laser pattern were simulated and analyzed. By combining the experimental data and the mathematical analysis, the results show that the pattern of the reflected laser dots pattern is closely correlated to the development of weld pool, such as the weld penetration. The concavity of the pool surface was found to increase rapidly after the surface shape was changed from convex to concave during the stationary GTAW process.

Characterizing heterogeneous dynamics at hydrated electrode surfaces

Science.gov (United States)

Willard, Adam P.; Limmer, David T.; Madden, Paul A.; Chandler, David

2013-05-01

In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.

Characterizing heterogeneous dynamics at hydrated electrode surfaces.

Science.gov (United States)

Willard, Adam P; Limmer, David T; Madden, Paul A; Chandler, David

2013-05-14

In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.

He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth

International Nuclear Information System (INIS)

Safron, S.A.; Skofronick, J.G.

1994-01-01

This progress report describes work carried out in the study of surface structure and dynamics of ionic insulators, the microscopic interactions controlling epitaxial growth and the formation of overlayers, and energy exchange in multiphonon surface scattering. The approach used is to employ high resolution helium atom scattering to study the geometry and structural features of the surfaces. Experiments have been carried out on the surface dynamics of RbCl and preliminary studies done on CoO and NiO. Epitaxial growth and overlayer dynamics experiments on the systems NaCl/NaCl(001), KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been performed. They have collaborated with two theoretical groups to explore models of overlayer dynamics with which to compare and to interpret their experimental results. They have carried out extensive experiments on the multiphonon scattering of helium atoms from NaCl and, particularly, LiF. Work has begun on self-assembling organic films on gold and silver surfaces (alkyl thiols/Au(111) and Ag(111))

Observation of dynamic water microadsorption on Au surface

Energy Technology Data Exchange (ETDEWEB)

Huang, Xiaokang, E-mail: xiaokang.huang@tqs.com; Gupta, Gaurav; Gao, Weixiang; Tran, Van; Nguyen, Bang; McCormick, Eric; Cui, Yongjie; Yang, Yinbao; Hall, Craig; Isom, Harold [TriQuint Semiconductor, Inc., 500 W Renner Road, Richardson, Texas 75080 (United States)

2014-05-15

Experimental and theoretical research on water wettability, adsorption, and condensation on solid surfaces has been ongoing for many decades because of the availability of new materials, new detection and measurement techniques, novel applications, and different scales of dimensions. Au is a metal of special interest because it is chemically inert, has a high surface energy, is highly conductive, and has a relatively high melting point. It has wide applications in semiconductor integrated circuitry, microelectromechanical systems, microfluidics, biochips, jewelry, coinage, and even dental restoration. Therefore, its surface condition, wettability, wear resistance, lubrication, and friction attract a lot of attention from both scientists and engineers. In this paper, the authors experimentally investigated Au{sub 2}O{sub 3} growth, wettability, roughness, and adsorption utilizing atomic force microscopy, scanning electron microscopy, reflectance spectrometry, and contact angle measurement. Samples were made using a GaAs substrate. Utilizing a super-hydrophilic Au surface and the proper surface conditions of the surrounding GaAs, dynamic microadsorption of water on the Au surface was observed in a clean room environment. The Au surface area can be as small as 12 μm{sup 2}. The adsorbed water was collected by the GaAs groove structure and then redistributed around the structure. A model was developed to qualitatively describe the dynamic microadsorption process. The effective adsorption rate was estimated by modeling and experimental data. Devices for moisture collection and a liquid channel can be made by properly arranging the wettabilities or contact angles of different materials. These novel devices will be very useful in microfluid applications or biochips.

Study of Dynamic Features of Surface Plasma in High-Power Disk Laser Welding

International Nuclear Information System (INIS)

Wang Teng; Gao Xiangdong; Seiji, Katayama; Jin, Xiaoli

2012-01-01

High-speed photography was used to obtain the dynamic changes in the surface plasma during a high-power disk laser welding process. A color space clustering algorithm to extract the edge information of the surface plasma region was developed in order to improve the accuracy of image processing. With a comparative analysis of the plasma features, i.e., area and height, and the characteristics of the welded seam, the relationship between the surface plasma and the stability of the laser welding process was characterized, which provides a basic understanding for the real-time monitoring of laser welding.

Seasonal dynamics of surface chlorophyll concentration and sea surface temperature, as indicator of hydrological structure of the ocean (by satellite data)

Science.gov (United States)

Shevyrnogov, Anatoly; Vysotskaya, Galina

Continuous monitoring of phytopigment concentrations and sea surface temperature in the ocean by space-borne methods makes possible to estimate ecological condition of biocenoses in critical areas. Unlike land vegetation, hydrological processes largely determine phytoplank-ton dynamics, which may be either recurrent or random. The types of chlorophyll concentration dynamics and sea surface temperature can manifest as zones quasistationary by seasonal dynamics, quasistationary areas (QSA). In the papers of the authors (A. Shevyrnogov, G. Vysotskaya, E. Shevyrnogov, A study of the stationary and the anomalous in the ocean surface chlorophyll distribution by satellite data. International Journal of Remote Sensing, Vol. 25, No.7-8, pp. 1383-1387, April 2004 & A. P. Shevyrnogov, G. S. Vysotskaya, J. I. Gitelson, Quasistationary areas of chlorophyll concentra-tion in the world ocean as observed satellite data Advances in Space Research, Volume 18, Issue 7, Pages 129-132, 1996) existence of zones, which are quasi-stationary with similar seasonal dynamics of chlorophyll concentration at surface layer of ocean, was shown. Results were obtained on the base of processing of time series of satellite images SeaWiFS. It was shown that fronts and frontal zones coincide with dividing lines between quasi-stationary are-as, especially in areas of large oceanic streams. To study the dynamics of the ocean for the period from 1985 through 2012 we used data on the temperature of the surface layer of the ocean and chlorophyll concentration (AVHRR, SeaWiFS and MODIS). Biota of surface oceanic layer is more stable in comparison with quickly changing surface tem-perature. It gives a possibility to circumvent influence of high-frequency component (for exam-ple, a diurnal cycle) in investigation of dynamics of spatial distribution of surface streams. In addition, an analyses of nonstable ocean productivity phenomena, stood out time series of satellite images, showed existence of areas with

Pulsed laser stereophotography of plasmas and dynamically moving surfaces

International Nuclear Information System (INIS)

Paisley, D.L.

1987-01-01

A pulsed laser is used as a light source for illuminating the surface of a dynamic event of 3 mm//μs. At a predetermined time during the dynamic action, a stereo camera is used to record a pair of images of the dynamically moving surface. The stereoimage pair can be quantified for surface contour

Friction and Surface Dynamics of Polymers on the Nanoscale by AFM

NARCIS (Netherlands)

Schönherr, Holger; Schónherr, Holger; Samori, Paolo; Tocha, E.; Vancso, Gyula J.

2008-01-01

In this article the measurement and understanding of friction forces and surface dynamics of polymers on the one hand and the importance of molecular relaxation processes and viscoelasticity in polymers for advanced micro- and nanoscale applications on the other hand are discussed. Particular

H(D) → D(H) + Cu(111) collision system: molecular dynamics study of surface temperature effects.

Science.gov (United States)

Vurdu, Can D; Güvenç, Ziya B

2011-04-28

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and

Effect of water table dynamics on land surface hydrologic memory

Science.gov (United States)

Lo, Min-Hui; Famiglietti, James S.

2010-11-01

The representation of groundwater dynamics in land surface models has received considerable attention in recent years. Most studies have found that soil moisture increases after adding a groundwater component because of the additional supply of water to the root zone. However, the effect of groundwater on land surface hydrologic memory (persistence) has not been explored thoroughly. In this study we investigate the effect of water table dynamics on National Center for Atmospheric Research Community Land Model hydrologic simulations in terms of land surface hydrologic memory. Unlike soil water or evapotranspiration, results show that land surface hydrologic memory does not always increase after adding a groundwater component. In regions where the water table level is intermediate, land surface hydrologic memory can even decrease, which occurs when soil moisture and capillary rise from groundwater are not in phase with each other. Further, we explore the hypothesis that in addition to atmospheric forcing, groundwater variations may also play an important role in affecting land surface hydrologic memory. Analyses show that feedbacks of groundwater on land surface hydrologic memory can be positive, negative, or neutral, depending on water table dynamics. In regions where the water table is shallow, the damping process of soil moisture variations by groundwater is not significant, and soil moisture variations are mostly controlled by random noise from atmospheric forcing. In contrast, in regions where the water table is very deep, capillary fluxes from groundwater are small, having limited potential to affect soil moisture variations. Therefore, a positive feedback of groundwater to land surface hydrologic memory is observed in a transition zone between deep and shallow water tables, where capillary fluxes act as a buffer by reducing high-frequency soil moisture variations resulting in longer land surface hydrologic memory.

Probing Ultrafast Electron Dynamics at Surfaces Using Soft X-Ray Transient Reflectivity Spectroscopy

Science.gov (United States)

Baker, L. Robert; Husek, Jakub; Biswas, Somnath; Cirri, Anthony

The ability to probe electron dynamics with surface sensitivity on the ultrafast time scale is critical for understanding processes such as charge separation, injection, and surface trapping that mediate efficiency in catalytic and energy conversion materials. Toward this goal, we have developed a high harmonic generation (HHG) light source for femtosecond soft x-ray reflectivity. Using this light source we investigated the ultrafast carrier dynamics at the surface of single crystalline α-Fe2O3, polycrystalline α-Fe2O3, and the mixed metal oxide, CuFeO2. We have recently demonstrated that CuFeO2 in particular is a selective catalyst for photo-electrochemical CO2 reduction to acetate; however, the role of electronic structure and charge carrier dynamics in mediating catalytic selectivity has not been well understood. Soft x-ray reflectivity measurements probe the M2,3, edges of the 3d transition metals, which provide oxidation and spin state resolution with element specificity. In addition to chemical state specificity, these measurements are also surface sensitive, and by independently simulating the contributions of the real and imaginary components of the complex refractive index, we can differentiate between surface and sub-surface contributions to the excited state spectrum. Accordingly, this work demonstrates the ability to probe ultrafast carrier dynamics in catalytic materials with element and chemical state specificity and with surface sensitivity.

Incorporating human-water dynamics in a hyper-resolution land surface model

Science.gov (United States)

Vergopolan, N.; Chaney, N.; Wanders, N.; Sheffield, J.; Wood, E. F.

2017-12-01

The increasing demand for water, energy, and food is leading to unsustainable groundwater and surface water exploitation. As a result, the human interactions with the environment, through alteration of land and water resources dynamics, need to be reflected in hydrologic and land surface models (LSMs). Advancements in representing human-water dynamics still leave challenges related to the lack of water use data, water allocation algorithms, and modeling scales. This leads to an over-simplistic representation of human water use in large-scale models; this is in turn leads to an inability to capture extreme events signatures and to provide reliable information at stakeholder-level spatial scales. The emergence of hyper-resolution models allows one to address these challenges by simulating the hydrological processes and interactions with the human impacts at field scales. We integrated human-water dynamics into HydroBlocks - a hyper-resolution, field-scale resolving LSM. HydroBlocks explicitly solves the field-scale spatial heterogeneity of land surface processes through interacting hydrologic response units (HRUs); and its HRU-based model parallelization allows computationally efficient long-term simulations as well as ensemble predictions. The implemented human-water dynamics include groundwater and surface water abstraction to meet agricultural, domestic and industrial water demands. Furthermore, a supply-demand water allocation scheme based on relative costs helps to determine sectoral water use requirements and tradeoffs. A set of HydroBlocks simulations over the Midwest United States (daily, at 30-m spatial resolution for 30 years) are used to quantify the irrigation impacts on water availability. The model captures large reductions in total soil moisture and water table levels, as well as spatiotemporal changes in evapotranspiration and runoff peaks, with their intensity related to the adopted water management strategy. By incorporating human-water dynamics in

Theory of the reaction dynamics of small molecules on metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)

2016-09-09

The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H₂, H₂O and CH₄ on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).

Dynamics at Solid State Surfaces and Interfaces, Volume 1 Current Developments

CERN Document Server

Bovensiepen, Uwe; Wolf, Martin

2010-01-01

This two-volume work covers ultrafast structural and electronic dynamics of elementary processes at solid surfaces and interfaces, presenting the current status of photoinduced processes. Providing valuable introductory information for newcomers to this booming field of research, it investigates concepts and experiments, femtosecond and attosecond time-resolved methods, as well as frequency domain techniques. The whole is rounded off by a look at future developments.

Development of a dynamic model for cleaning ultra filtration membranes fouled by surface water

NARCIS (Netherlands)

Zondervan, Edwin; Betlem, Ben H.L.; Roffel, Brian

2007-01-01

In this paper, a dynamic model for cleaning ultra filtration membranes fouled by surface water is proposed. A model that captures the dynamics well is valuable for the optimization of the cleaning process. The proposed model is based on component balances and contains three parameters that can be

Impact of vegetation dynamics on hydrological processes in a semi-arid basin by using a land surface-hydrology coupled model

Energy Technology Data Exchange (ETDEWEB)

Jiao, Yang; Lei, Huimin; Yang, Dawen; Huang, Maoyi; Liu, Dengfeng; Yuan, Xing

2017-08-01

Land surface models (LSMs) are widely used to understand the interactions between hydrological processes and vegetation dynamics, which is important for the attribution and prediction of regional hydrological variations. However, most LSMs have large uncertainties in their representations of ecohydrological processes due to deficiencies in hydrological parameterizations. In this study, the Community Land Model version 4 (CLM4) LSM was modified with an advanced runoff generation and flow routing scheme, resulting in a new land surface-hydrology coupled model, CLM-GBHM. Both models were implemented in the Wudinghe River Basin (WRB), which is a semi-arid basin located in the middle reaches of the Yellow River, China. Compared with CLM, CLM-GBHM increased the Nash Sutcliffe efficiency for daily river discharge simulation (1965–1969) from 0.03 to 0.23 and reduced the relative bias in water table depth simulations (2010–2012) from 32.4% to 13.4%. The CLM-GBHM simulations with static, remotely sensed and model-predicted vegetation conditions showed that the vegetation in the WRB began to recover in the 2000s due to the Grain for Green Program but had not reached the same level of vegetation cover as regions in natural eco-hydrological equilibrium. Compared with a simulation using remotely sensed vegetation cover, the simulation with a dynamic vegetation model that considers only climate-induced change showed a 10.3% increase in evapotranspiration, a 47.8% decrease in runoff, and a 62.7% and 71.3% deceleration in changing trend of the outlet river discharge before and after the year 2000, respectively. This result suggests that both natural and anthropogenic factors should be incorporated in dynamic vegetation models to better simulate the eco-hydrological cycle.

Dynamic air layer on textured superhydrophobic surfaces

KAUST Repository

Vakarelski, Ivan Uriev

2013-09-03

We provide an experimental demonstration that a novel macroscopic, dynamic continuous air layer or plastron can be sustained indefinitely on textured superhydrophobic surfaces in air-supersaturated water by a natural gas influx mechanism. This type of plastron is an intermediate state between Leidenfrost vapor layers on superheated surfaces and the equilibrium Cassie-Baxter wetting state on textured superhydrophobic surfaces. We show that such a plastron can be sustained on the surface of a centimeter-sized superhydrophobic sphere immersed in heated water and variations of its dynamic behavior with air saturation of the water can be regulated by rapid changes of the water temperature. The simple experimental setup allows for quantification of the air flux into the plastron and identification of the air transport model of the plastron growth. Both the observed growth dynamics of such plastrons and millimeter-sized air bubbles seeded on the hydrophilic surface under identical air-supersaturated solution conditions are consistent with the predictions of a well-mixed gas transport model. © 2013 American Chemical Society.

Self-diffusion dynamics processes relevant to 2D homoepitaxy growth of Ni adatom on Ni(111) surface

Energy Technology Data Exchange (ETDEWEB)

Liu, Fusheng [College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007 (China); Chen, Yifeng, E-mail: yefengc63@sina.com [College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007 (China); Wang, Yufei, E-mail: yejin802@126.com [College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007 (China); Liu, Zhulin; Hu, Zhongliang [College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007 (China); Yang, Xiyuan [Department of Physics, Hunan University of Arts and Science, Changde 415000 (China); Luo, Wenhua [Department of Physics and Electronic Information Science, Hunan Institute of Science and Technology, Yueyang 414006 (China)

2014-07-01

Using molecular dynamics and modified analytic embedded atom methods, the atomic self-diffusion dynamics behaviors relevant to 2D crystal growth on Ni(111) surface have been studied between 150 and 600 K. On perfect Ni(111) surface, the activation energy and prefactor are 0.058±0.001 eV and 4.2×10{sup −4} cm{sup 2}/s between 150 and 350 K, and 0.082±0.003 eV and 7.8×10{sup −4} cm{sup 2}/s from 400 to 600 K. Ni adatom just hops along the directions of close-packed steps on stepped Ni(111) surface, the corresponding activation energies and prefactors are 0.188±0.002 eV and (3.8–4.4)×10{sup −3} cm{sup 2}/s along the direction of A-type step, 0.140±0.001 eV and (1.1–1.2)×10{sup −3} cm{sup 2}/s along the direction of B-type step, and both fitting lines of Arrhenius law intersect at T{sub c}=420–440 K. Our results show that the atomic growth dynamics under nonequilibrium conditions is gradually dominated by the prefactor with increasing temperature. In addition, the shape-change of the 2D nanometer-size island has been discussed on stepped Ni(111) surface in different temperature range.

Improving the effectiveness of detailed processing by dynamic control of processing with high sports range

Directory of Open Access Journals (Sweden)

Yu.V. Shapoval

2017-12-01

Full Text Available In this article the possibility of increasing the efficiency of the processing of parts with a diameter of up to 20 mm is analyzed, namely: vibration resistance of the cutting process at pinching due to cutting speed control in the processing, forecasting and selection of rotational frequencies, which ensure the stability of the processing system, controlling the dynamics of the process of displacement of the additional mass. The method of investigation of vibration processes during the sharpening is developed. As a result of the processing of experimental data, it was found that when an oscillatory motion is applied to the spindle rotation, the overall level of oscillation decreases, which is reflected on the quality of the treated surface. The choice of a previously known spindle rotation frequency range at which the lowest value of the oscillation amplitude of the instrument is observed in the radial direction to the detail part, allows you to increase the processing efficiency while maintaining the drawing requirements for roughness by increasing the spindle rotational speed. The combination of the node of the own forms of oscillation and the cutting zone, by dynamically controlling the fluctuations of the lathe armature due to the increase of the inertia characteristics of the machine and the reduction of the oscillation amplitude of the tool, can improve the accuracy of machining and roughness of the processed surface of the component at higher spindle speeds.

A process-level attribution of the annual cycle of surface temperature over the Maritime Continent

Science.gov (United States)

Li, Yana; Yang, Song; Deng, Yi; Hu, Xiaoming; Cai, Ming

2017-12-01

The annual cycle of the surface temperature over the Maritime Continent (MC) is characterized by two periods of rapid warming in March-April and September-October, respectively, and a period of rapid cooling in June-July. Based upon an analysis of energy balance within individual atmosphere-surface columns, the seasonal variations of surface temperature in the MC are partitioned into partial temperature changes associated with various radiative and non-radiative (dynamical) processes. The seasonal variations in direct solar forcing and surface latent heat flux show the largest positive contributions to the annual cycle of MC surface temperature while the changes in oceanic dynamics (including ocean heat content change) work against the temperature changes related to the annual cycle. The rapid warming in March-April is mainly a result of the changes in atmospheric quick processes and ocean-atmosphere coupling such as water vapor, surface latent heat flux, clouds, and atmospheric dynamics while the contributions from direct solar forcing and oceanic dynamics are negative. This feature is in contrast to that associated with the warming in September-October, which is driven mainly by the changes in solar forcing with a certain amount of contributions from water vapor and latent heat flux change. More contribution from atmospheric quick processes and ocean-atmosphere coupling in March-April coincides with the sudden northward movement of deep convection belt, while less contribution from these quick processes and coupling is accompanied with the convection belt slowly moving southward. The main contributors to the rapid cooling in June-July are the same as those to the rapid warming in March-April, and the cooling is also negatively contributed by direct solar forcing and oceanic dynamics. The changes in water vapor in all three periods contribute positively to the change in total temperature and they are associated with the change in the location of the center of

Electrostatic cloaking of surface structure for dynamic wetting

Science.gov (United States)

Shiomi, Junichiro; Nita, Satoshi; Do-Quang, Minh; Wang, Jiayu; Chen, Yu-Chung; Suzuki, Yuji; Amberg, Gustav

2017-11-01

Dynamic wetting problems are fundamental to the understanding of the interaction between liquids and solids. Even in a superficially simple experimental situation, such as a droplet spreading over a dry surface, the result may depend not only on the liquid properties but also strongly on the substrate-surface properties; even for macroscopically smooth surfaces, the microscopic geometrical roughness can be important. In addition, as surfaces may often be naturally charged, or electric fields are used to manipulate fluids, electric effects are crucial components that influence wetting phenomena. Here we investigate the interplay between electric forces and surface structures in dynamic wetting. While surface microstructures can significantly hinder the spreading, we find that the electrostatics can ``cloak'' the microstructures, i.e. deactivate the hindering. We identify the physics in terms of reduction in contact-line friction, which makes the dynamic wetting inertial force dominant and insensitive to the substrate properties. This work was financially supported in part by, the Japan Society for the Promotion of Science, Swedish Governmental Agency for Innovation Systems, and the Japan Science and Technology Agency.

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

International Nuclear Information System (INIS)

Cao, Haining; Kim, Seungchul; Lee, Kwang-Ryeol; Srivastava, Pooja; Choi, Keunsu

2016-01-01

Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

Energy Technology Data Exchange (ETDEWEB)

Cao, Haining; Kim, Seungchul; Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr [Computational Science Research Center, Korea Institute of Science and Technology, 5, Hwarangno 14-gil, Seongbuk-gu, Seoul 02792 (Korea, Republic of); Department of Nanomaterial Science and Technology, Korea University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of); Srivastava, Pooja; Choi, Keunsu [Computational Science Research Center, Korea Institute of Science and Technology, 5, Hwarangno 14-gil, Seongbuk-gu, Seoul 02792 (Korea, Republic of)

2016-03-28

Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.

Functional dynamics of cell surface membrane proteins.

Science.gov (United States)

Nishida, Noritaka; Osawa, Masanori; Takeuchi, Koh; Imai, Shunsuke; Stampoulis, Pavlos; Kofuku, Yutaka; Ueda, Takumi; Shimada, Ichio

2014-04-01

Cell surface receptors are integral membrane proteins that receive external stimuli, and transmit signals across plasma membranes. In the conventional view of receptor activation, ligand binding to the extracellular side of the receptor induces conformational changes, which convert the structure of the receptor into an active conformation. However, recent NMR studies of cell surface membrane proteins have revealed that their structures are more dynamic than previously envisioned, and they fluctuate between multiple conformations in an equilibrium on various timescales. In addition, NMR analyses, along with biochemical and cell biological experiments indicated that such dynamical properties are critical for the proper functions of the receptors. In this review, we will describe several NMR studies that revealed direct linkage between the structural dynamics and the functions of the cell surface membrane proteins, such as G-protein coupled receptors (GPCRs), ion channels, membrane transporters, and cell adhesion molecules. Copyright © 2013 Elsevier Inc. All rights reserved.

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

Science.gov (United States)

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

2012-09-05

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

Dynamic modeling of manipulation of micro/nanoparticles on rough surfaces

International Nuclear Information System (INIS)

Korayem, M.H.; Zakeri, M.

2011-01-01

In this paper, the dynamic behavior of spherical micro/nanoparticles, while being pushed on rough substrates, is studied by means of an Atomic Force Microscope (AFM). For this purpose, first, the contact adhesion force, and the areas and penetration depths of rough surfaces are derived based on the Johnson-Kendall-Roberts (JKR) theory, the Schwarz method, and the Rumpf/Rabinovich models. Then, the dynamic model of particle manipulation on rough substrates is revised using the specified contact theory for rough surfaces. And finally, the pushing of spherical particles with 50, 100, 200, 500, and 10000 nm radii is simulated. The results show that the critical force and the critical time of manipulation decrease when the particles are pushed on the rough surfaces as compared to the smooth ones. It is also observed that the critical force for a rough substrate containing asperities of low height and large radius approaches a comparable critical force magnitude to the smooth substrate, as is expected. Also, when the asperity radius in the substrate is within the range of 0.5 < r < 5 nm, the critical force of pushing decreases; however, as the asperity radius becomes larger than 5 nm, the critical force begins to increase again. Furthermore, the critical values are generally more sensitive to the changes of the asperity radius than the height. It is also found that the difference between the critical values based on the Rumpf and Rabinovich models is negligible. However, the estimation of particles' dynamic behavior using the Rumpf model could be wrong for the rough substrates with small radius asperities, which is considerable in the manipulation and assembly practices. Moreover, the dynamic behavior of particles of small radius (r < 500 nm) change during the pushing process on rough surfaces, and the rolling behavior could be possible on the surfaces that have small radius asperities. The probability of this occurrence is increased in the pushing of larger particles on

Ultrafast surface carrier dynamics in the topological insulator Bi₂Te₃.

Science.gov (United States)

Hajlaoui, M; Papalazarou, E; Mauchain, J; Lantz, G; Moisan, N; Boschetto, D; Jiang, Z; Miotkowski, I; Chen, Y P; Taleb-Ibrahimi, A; Perfetti, L; Marsi, M

2012-07-11

We discuss the ultrafast evolution of the surface electronic structure of the topological insulator Bi(2)Te(3) following a femtosecond laser excitation. Using time and angle-resolved photoelectron spectroscopy, we provide a direct real-time visualization of the transient carrier population of both the surface states and the bulk conduction band. We find that the thermalization of the surface states is initially determined by interband scattering from the bulk conduction band, lasting for about 0.5 ps; subsequently, few picoseconds are necessary for the Dirac cone nonequilibrium electrons to recover a Fermi-Dirac distribution, while their relaxation extends over more than 10 ps. The surface sensitivity of our measurements makes it possible to estimate the range of the bulk-surface interband scattering channel, indicating that the process is effective over a distance of 5 nm or less. This establishes a correlation between the nanoscale thickness of the bulk charge reservoir and the evolution of the ultrafast carrier dynamics in the surface Dirac cone.

Dynamic Corneal Surface Mapping with Electronic Speckle Pattern Interferometry

Science.gov (United States)

Iqbal, S.; Gualini, M. M. S.

2013-06-01

In view of the fast advancement in ophthalmic technology and corneal surgery, there is a strong need for the comprehensive mapping and characterization techniques for corneal surface. Optical methods with precision non-contact approaches have been found to be very useful for such bio measurements. Along with the normal mapping approaches, elasticity of corneal surface has an important role in its characterization and needs to be appropriately measured or estimated for broader diagnostics and better prospective surgical results, as it has important role in the post-op corneal surface reconstruction process. Use of normal corneal topographic devices is insufficient for any intricate analysis since these devices operate at relatively moderate resolution. In the given experiment, Pulsed Electronic Speckle Pattern Interferometry has been utilized along with an excitation mechanism to measure the dynamic response of the sample cornea. A Pulsed ESPI device has been chosen for the study because of its micron-level resolution and other advantages in real-time deformation analysis. A bovine cornea has been used as a sample in the subject experiment. The dynamic response has been taken on a chart recorder and it is observed that it does show a marked deformation at a specific excitation frequency, which may be taken as a characteristic elasticity parameter for the surface of that corneal sample. It was seen that outside resonance conditions the bovine cornea was not that much deformed. Through this study, the resonance frequency and the corresponding corneal deformations are mapped and plotted in real time. In these experiments, data was acquired and processed by FRAMES plus computer analysis system. With some analysis of the results, this technique can help us to refine a more detailed corneal surface mathematical model and some preliminary work was done on this. Such modelling enhancements may be useful for finer ablative surgery planning. After further experimentation

Influence of chemistry on wetting dynamics of nanotextured hydrophobic surfaces.

Science.gov (United States)

Di Mundo, Rosa; Palumbo, Fabio; d'Agostino, Riccardo

2010-04-06

In this work, the role of a chemical parameter, such as the degree of fluorination, on the wetting behavior of nanotextured hydrophobic surfaces is investigated. Texture and chemistry tuning of the surfaces has been accomplished with single batch radiofrequency low-pressure plasma processes. Polystyrene substrates have been textured by CF(4) plasma etching and subsequently covered by thin films with a tunable F-to-C ratio, obtained in discharges fed with C(4)F(8)-C(2)H(4). Measurements of wetting dynamics reveal a regime transition from adhesive-hydrophobic to slippery-superhydrophobic, i.e., from wet to non wet states, as the F-to-C rises at constant topography. Such achievements are strengthened by calculation of the solid fraction of surface water contact area applying Cassie-Baxter advancing and receding equations to water contact angle data of textured and flat reference surfaces.

Evaporation phase change processes of water/methanol mixtures on superhydrophobic nanostructured surfaces

Science.gov (United States)

Chiang, Cheng-Kun; Lu, Yen-Wen

2011-07-01

Evaporation phenomena are a critical and frequently seen phase change process in many heat transfer applications. In this paper, we study the evaporation process of a sessile droplet on two topologically different surfaces, including smooth and nanostructured surfaces. The nanostructured surface has an array of high-aspect-ratio nanowires (height/diameter ~ 125) and is implemented by using a simple template-based nanofabrication method. It possesses superhydrophobicity (>140°) and low contact angle hysteresis (1.2-2.1°), allowing the liquid droplets to remain in the 'fakir' state throughout the evaporation processes. Sessile droplets of deionized (DI) water and water/methanol binary mixture test liquids with their contact angles and base diameters are monitored. The results show that the nanostructures play a critical role in the droplet dynamics during evaporation.

Evaporation phase change processes of water/methanol mixtures on superhydrophobic nanostructured surfaces

International Nuclear Information System (INIS)

Chiang, Cheng-Kun; Lu, Yen-Wen

2011-01-01

Evaporation phenomena are a critical and frequently seen phase change process in many heat transfer applications. In this paper, we study the evaporation process of a sessile droplet on two topologically different surfaces, including smooth and nanostructured surfaces. The nanostructured surface has an array of high-aspect-ratio nanowires (height/diameter ∼ 125) and is implemented by using a simple template-based nanofabrication method. It possesses superhydrophobicity (>140°) and low contact angle hysteresis (1.2–2.1°), allowing the liquid droplets to remain in the 'fakir' state throughout the evaporation processes. Sessile droplets of deionized (DI) water and water/methanol binary mixture test liquids with their contact angles and base diameters are monitored. The results show that the nanostructures play a critical role in the droplet dynamics during evaporation

Dynamic Defrosting on Scalable Superhydrophobic Surfaces

International Nuclear Information System (INIS)

Murphy, Kevin R.; McClintic, William T.; Lester, Kevin C.; Collier, C. Patrick; Boreyko, Jonathan B.

2017-01-01

Recent studies have shown that frost can grow in a suspended Cassie state on nanostructured superhydrophobic surfaces. During defrosting, the melting sheet of Cassie frost spontaneously dewets into quasi-spherical slush droplets that are highly mobile. Promoting Cassie frost would therefore seem advantageous from a defrosting standpoint; however, nobody has systematically compared the efficiency of defrosting Cassie ice versus defrosting conventional surfaces. Here, we characterize the defrosting of an aluminum plate, one-half of which exhibits a superhydrophobic nanostructure while the other half is smooth and hydrophobic. For thick frost sheets (>1 mm), the superhydrophobic surface was able to dynamically shed the meltwater, even at very low tilt angles. In contrast, the hydrophobic surface was unable to shed any appreciable meltwater even at a 90° tilt angle. For thin frost layers (≲1 mm), not even the superhydrophobic surface could mobilize the meltwater. We attribute this to the large apparent contact angle of the meltwater, which for small amounts of frost serves to minimize coalescence events and prevent droplets from approaching the capillary length. Finally, we demonstrate a new mode of dynamic defrosting using an upside-down surface orientation, where the melting frost was able to uniformly detach from the superhydrophobic side and subsequently pull the frost from the hydrophobic side in a chain reaction. Treating surfaces to enable Cassie frost is therefore very desirable for enabling rapid and low-energy thermal defrosting, but only for frost sheets that are sufficiently thick.

Surface activation of cyclo olefin polymer by oxygen plasma discharge: a molecular dynamics study

International Nuclear Information System (INIS)

Soberon, Felipe

2014-01-01

Thermoplastic substrates made of cyclo olefin polymer (COP) are treated with oxygen plasma discharges to introduce polar groups at the surface. This is the first step in the process of surface functionalization of COP substrates used in biosensor devices. A molecular dynamics model of basic COP structure is implemented using the second-generation reactive empirical bond order (REBO) potentials for hydrocarbon–oxygen interactions. The model includes covalent bond and Van der Waals interactions. The bombardment of a COP surface with mono-energetic atomic oxygen ions, energy in the range 1-35 eV, is simulated and reported here. The dynamics of the substrate modification reveals that the substrate top layer is de-hydrogenated and subsequently builds up an oxygen–carbon matrix layer, ∼10 Å thick. Analysis of the modified substrates indicates that surface yield is predominantly peroxide groups. (paper)

Dynamic Optimization of UV Flash Processes

DEFF Research Database (Denmark)

Ritschel, Tobias Kasper Skovborg; Capolei, Andrea; Jørgensen, John Bagterp

2017-01-01

UV ash processes, also referred to as isoenergetic-isochoric ash processes, occur for dynamic simulation and optimization of vapor-liquid equilibrium processes. Dynamic optimization and nonlinear model predictive control of distillation columns, certain two-phase ow problems, as well as oil reser...... that the optimization solver, the compiler, and high-performance linear algebra software are all important for e_cient dynamic optimization of UV ash processes....

Nonlinear dynamics in the perceptual grouping of connected surfaces.

Science.gov (United States)

Hock, Howard S; Schöner, Gregor

2016-09-01

Evidence obtained using the dynamic grouping method has shown that the grouping of an object's connected surfaces has properties characteristic of a nonlinear dynamical system. When a surface's luminance changes, one of its boundaries is perceived moving across the surface. The direction of this dynamic grouping (DG) motion indicates which of two flanking surfaces has been grouped with the changing surface. A quantitative measure of overall grouping strength (affinity) for adjacent surfaces is provided by the frequency of DG motion perception in directions promoted by the grouping variables. It was found that: (1) variables affecting surface grouping for three-surface objects evolve over time, settling at stable levels within a single fixation, (2) how often DG motion is perceived when a surface's luminance is perturbed (changed) depends on the pre-perturbation affinity state of the surface grouping, (3) grouping variables promoting the same surface grouping combine cooperatively and nonlinearly (super-additively) in determining the surface grouping's affinity, (4) different DG motion directions during different trials indicate that surface grouping can be bistable, which implies that inhibitory interactions have stabilized one of two alternative surface groupings, and (5) when alternative surface groupings have identical affinity, stochastic fluctuations can break the symmetry and inhibitory interactions can then stabilize one of the surface groupings, providing affinity levels are not too high (which results in bidirectional DG motion). A surface-grouping network is proposed within which boundaries vary in salience. Low salience or suppressed boundaries instantiate surface grouping, and DG motion results from changes in boundary salience. Copyright © 2015 Elsevier Ltd. All rights reserved.

Modeling surface energy fluxes and thermal dynamics of a seasonally ice-covered hydroelectric reservoir.

Science.gov (United States)

Wang, Weifeng; Roulet, Nigel T; Strachan, Ian B; Tremblay, Alain

2016-04-15

The thermal dynamics of human created northern reservoirs (e.g., water temperatures and ice cover dynamics) influence carbon processing and air-water gas exchange. Here, we developed a process-based one-dimensional model (Snow, Ice, WAater, and Sediment: SIWAS) to simulate a full year's surface energy fluxes and thermal dynamics for a moderately large (>500km(2)) boreal hydroelectric reservoir in northern Quebec, Canada. There is a lack of climate and weather data for most of the Canadian boreal so we designed SIWAS with a minimum of inputs and with a daily time step. The modeled surface energy fluxes were consistent with six years of observations from eddy covariance measurements taken in the middle of the reservoir. The simulated water temperature profiles agreed well with observations from over 100 sites across the reservoir. The model successfully captured the observed annual trend of ice cover timing, although the model overestimated the length of ice cover period (15days). Sensitivity analysis revealed that air temperature significantly affects the ice cover duration, water and sediment temperatures, but that dissolved organic carbon concentrations have little effect on the heat fluxes, and water and sediment temperatures. We conclude that the SIWAS model is capable of simulating surface energy fluxes and thermal dynamics for boreal reservoirs in regions where high temporal resolution climate data are not available. SIWAS is suitable for integration into biogeochemical models for simulating a reservoir's carbon cycle. Copyright © 2016 Elsevier B.V. All rights reserved.

Dynamic Factor Models for the Volatility Surface

DEFF Research Database (Denmark)

van der Wel, Michel; Ozturk, Sait R.; Dijk, Dick van

The implied volatility surface is the collection of volatilities implied by option contracts for different strike prices and time-to-maturity. We study factor models to capture the dynamics of this three-dimensional implied volatility surface. Three model types are considered to examine desirable...

Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

International Nuclear Information System (INIS)

Wang Xiaojing; Wang Wei; Han Peilin; Kubo, Momoji; Miyamoto, Akira

2008-01-01

An accelerated quantum chemical molecular dynamical code 'Colors-Excite' was used to investigate the photolysis of alkyl nitrites series, RONO (R=CH 3 and C(CH 3 ) 3 ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R=CH 3 , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R=C(CH 3 ) 3 , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code 'Colors-Excite' is proved to be highly applicable to the photo-dissociations on metal surfaces

Modelling and investigation of partial wetting surfaces for drop dynamics using lattice Boltzmann method

Energy Technology Data Exchange (ETDEWEB)

Pravinraj, T., E-mail: pravinraj1711@gmail.com; Patrikar, Rajendra

2017-07-01

Highlights: • A LBM model on partial wetting surface for droplet dynamics is presented by introducing a simple initial partial wetting boundary condition in SC model. • With our approach one can tune the splitting volume and time by carefully choosing strip width and position. • It is shown that the droplet spreading on chemically heterogeneous surfaces can be controlled not only by Weber number but also by tuning strip width ratio. • The directional transportation of a droplet due to chemical wetting gradient is simulated and analyzed using hybrid thermodynamic-image processing technique. • Microstructure surface and its influence on the directional wetting based transportation of droplet are demonstrated. - Abstract: Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains

Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling

NARCIS (Netherlands)

Wolthers, M.; Di Tommaso, D.; Du, Zhimei; de Leeuw, Nora H.

2013-01-01

It is generally accepted that cation dehydration is the rate-limiting step to crystal growth from aqueous solution. Here we employ classical molecular dynamics simulations to show that the water exchange frequency at structurally distinct calcium sites in the calcite surface varies by about two

Surface dynamics of micellar diblock copolymer films

Science.gov (United States)

Song, Sanghoon; Cha, Wonsuk; Kim, Hyunjung; Jiang, Zhang; Narayanan, Suresh

2011-03-01

We studied the structure and surface dynamics of poly(styrene)-b-poly(dimethylsiloxane) (PS-b-PDMS) diblock copolymer films with micellar PDMS surrounded by PS shells. By `in-situ' high resolution synchrotron x-ray reflectivity and diffuse scattering, we obtained exact thickness, electron density and surface tension. A segregation layer near the top surface was appeared with increasing temperature Surface dynamics were measured as a function of film thickness and temperature by x-ray photon correlation spectroscopy. The best fit to relaxation time constants as a function of in-plane wavevectors were analyzed with a theory based on capillary waves with hydrodynamics with bilayer model Finally the viscosities for the top segregated layer as well as for the bottom layer are obtained at given temperatures This work was supported by National Research Foundation of Korea (R15-2008-006-01001-0), Seoul Research and Business Development Program (10816), and Sogang University Research Grant (2010).

Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters

International Nuclear Information System (INIS)

Imran, Muhammad; Hussain, Fayyaz; Ullah, Hafeez; Ahmad, Ejaz; Rashid, Muhammad; Ismail, Muhammad; Cai, Yongqing; Javid, M Arshad; Ahmad, S A

2016-01-01

Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters (hexamer and above), the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster, vacancy formation, filling, and shifting can be observed from the results. (paper)

Surface Modification and Surface - Subsurface Exchange Processes on Europa

Science.gov (United States)

Phillips, C. B.; Molaro, J.; Hand, K. P.

2017-12-01

The surface of Jupiter's moon Europa is modified by exogenic processes such as sputtering, gardening, radiolysis, sulfur ion implantation, and thermal processing, as well as endogenic processes including tidal shaking, mass wasting, and the effects of subsurface tectonic and perhaps cryovolcanic activity. New materials are created or deposited on the surface (radiolysis, micrometeorite impacts, sulfur ion implantation, cryovolcanic plume deposits), modified in place (thermal segregation, sintering), transported either vertically or horizontally (sputtering, gardening, mass wasting, tectonic and cryovolcanic activity), or lost from Europa completely (sputtering, plumes, larger impacts). Some of these processes vary spatially, as visible in Europa's leading-trailing hemisphere brightness asymmetry. Endogenic geologic processes also vary spatially, depending on terrain type. The surface can be classified into general landform categories that include tectonic features (ridges, bands, cracks); disrupted "chaos-type" terrain (chaos blocks, matrix, domes, pits, spots); and impact craters (simple, complex, multi-ring). The spatial distribution of these terrain types is relatively random, with some differences in apex-antiapex cratering rates and latitudinal variation in chaos vs. tectonic features. In this work, we extrapolate surface processes and rates from the top meter of the surface in conjunction with global estimates of transport and resurfacing rates. We combine near-surface modification with an estimate of surface-subsurface (and vice versa) transport rates for various geologic terrains based on an average of proposed formation mechanisms, and a spatial distribution of each landform type over Europa's surface area. Understanding the rates and mass balance for each of these processes, as well as their spatial and temporal variability, allows us to estimate surface - subsurface exchange rates over the average surface age ( 50myr) of Europa. Quantifying the timescale

Long-term dynamics of chlorophyll concentration in the ocean surface layer (by space data)

Science.gov (United States)

Shevyrnogov, A.; Vysotskaya, G.

To preserve the biosphere and to use it efficiently, it is necessary to gain a deep insight into the dynamics of the primary production process on our planet. Variability of chlorophyll concentration in the ocean is one of the most important components of this process. These investigations are, however, very labor-consuming, because of the difficulties related to the accessibility of the water surface and its large size. In this work long-term changes in chlorophyll concentration in the surface layer of the ocean have been analyzed on the basis of the CZCS data for 7.5 years from 1979 to 1986 and the SeaWiFS data from 1997 to 2004. It has been shown that the average chlorophyll concentration calculated in all investigated areas varies moderately. However, when analyzing spatially local trends, the areas have been detected that have significant rise and fall of chlorophyll concentrations. Some interesting features of the long-term dynamics of chlorophyll concentration have been found. The opposite directions of long-term trends (essential increase or decrease) cannot be explained only by large-scale hydrological phenomena in the ocean (currents, upwellings, etc.). The measured chlorophyll concentration results from the balance between production and destruction processes. Which process dominates is determined by various hydrophysical, hydrobiological, and climatic processes, leading to sharp rises or falls of the concentration. It is important to estimate the scale of the areas in which this or that process dominates. Therefore, the study addresses not only the dynamics of the mean value but also the dynamics of the areas in which the dominance of certain factors has led to a sharp fall or rise in chlorophyll concentration. Thus, the obtained results can be used to estimate long-term changes in the ocean biota.

Commons problems, common ground: Earth-surface dynamics and the social-physical interdisciplinary frontier

Science.gov (United States)

Lazarus, E.

2015-12-01

In the archetypal "tragedy of the commons" narrative, local farmers pasture their cows on the town common. Soon the common becomes crowded with cows, who graze it bare, and the arrangement of open access to a shared resource ultimately fails. The "tragedy" involves social and physical processes, but the denouement depends on who is telling the story. An economist might argue that the system collapses because each farmer always has a rational incentive to graze one more cow. An ecologist might remark that the rate of grass growth is an inherent control on the common's carrying capacity. And a geomorphologist might point out that processes of soil degradation almost always outstrip processes of soil production. Interdisciplinary research into human-environmental systems still tends to favor disciplinary vantages. In the context of Anthropocene grand challenges - including fundamental insight into dynamics of landscape resilience, and what the dominance of human activities means for processes of change and evolution on the Earth's surface - two disciplines in particular have more to talk about than they might think. Here, I use three examples - (1) beach nourishment, (2) upstream/downstream fluvial asymmetry, and (3) current and historical "land grabbing" - to illustrate a range of interconnections between physical Earth-surface science and common-pool resource economics. In many systems, decision-making and social complexity exert stronger controls on landscape expression than do physical geomorphological processes. Conversely, human-environmental research keeps encountering multi-scale, emergent problems of resource use made 'common-pool' by water, nutrient and sediment transport dynamics. Just as Earth-surface research can benefit from decades of work on common-pool resource systems, quantitative Earth-surface science can make essential contributions to efforts addressing complex problems in environmental sustainability.

Description of two-process surface topography

International Nuclear Information System (INIS)

Grabon, W; Pawlus, P

2014-01-01

After two machining processes, a large number of surface topography measurements were made using Talyscan 150 stylus measuring equipment. The measured samples were divided into two groups. The first group contained two-process surfaces of random nature, while the second group used random-deterministic textures of random plateau parts and portions of deterministic valleys. For comparison, one-process surfaces were also analysed. Correlation and regression analysis was used to study the dependencies among surface texture parameters in 2D and 3D systems. As the result of this study, sets of parameters describing multi-process surface topography were obtained for two-process surfaces of random and of random-deterministic types. (papers)

From point process observations to collective neural dynamics: Nonlinear Hawkes process GLMs, low-dimensional dynamics and coarse graining.

Science.gov (United States)

Truccolo, Wilson

2016-11-01

This review presents a perspective on capturing collective dynamics in recorded neuronal ensembles based on multivariate point process models, inference of low-dimensional dynamics and coarse graining of spatiotemporal measurements. A general probabilistic framework for continuous time point processes reviewed, with an emphasis on multivariate nonlinear Hawkes processes with exogenous inputs. A point process generalized linear model (PP-GLM) framework for the estimation of discrete time multivariate nonlinear Hawkes processes is described. The approach is illustrated with the modeling of collective dynamics in neocortical neuronal ensembles recorded in human and non-human primates, and prediction of single-neuron spiking. A complementary approach to capture collective dynamics based on low-dimensional dynamics ("order parameters") inferred via latent state-space models with point process observations is presented. The approach is illustrated by inferring and decoding low-dimensional dynamics in primate motor cortex during naturalistic reach and grasp movements. Finally, we briefly review hypothesis tests based on conditional inference and spatiotemporal coarse graining for assessing collective dynamics in recorded neuronal ensembles. Published by Elsevier Ltd.

Bayesian inversion analysis of nonlinear dynamics in surface heterogeneous reactions.

Science.gov (United States)

Omori, Toshiaki; Kuwatani, Tatsu; Okamoto, Atsushi; Hukushima, Koji

2016-09-01

It is essential to extract nonlinear dynamics from time-series data as an inverse problem in natural sciences. We propose a Bayesian statistical framework for extracting nonlinear dynamics of surface heterogeneous reactions from sparse and noisy observable data. Surface heterogeneous reactions are chemical reactions with conjugation of multiple phases, and they have the intrinsic nonlinearity of their dynamics caused by the effect of surface-area between different phases. We adapt a belief propagation method and an expectation-maximization (EM) algorithm to partial observation problem, in order to simultaneously estimate the time course of hidden variables and the kinetic parameters underlying dynamics. The proposed belief propagation method is performed by using sequential Monte Carlo algorithm in order to estimate nonlinear dynamical system. Using our proposed method, we show that the rate constants of dissolution and precipitation reactions, which are typical examples of surface heterogeneous reactions, as well as the temporal changes of solid reactants and products, were successfully estimated only from the observable temporal changes in the concentration of the dissolved intermediate product.

A laboratory investigation of mixing dynamics between biofuels and surface waters

Science.gov (United States)

Wang, Xiaoxiang; Cotel, Aline

2017-11-01

Recently, production and usage of ethanol-blend fuels or biofuels have increased dramatically along with increasing risk of spilling into surface waters. Lack of understanding of the environmental impacts and absence of standard clean-up procedures make it crucial to study the mixing behavior between biofuels and water. Biofuels are represented by a solution of ethanol and glycol. A Plexiglas tank in conjunction with a wave generator is used to simulate the mixing of surface waters and biofuels under different natural conditions. In our previous experiments, two distinct mixing regimes were observed. One regime was driven by turbulence and the other by interfacial instabilities. However, under more realistic situations, without wind driven waves, only the first mixing regime was found. After one minute of rapid turbulent mixing, biofuels and water were fully mixed and no interface was formed. During the mixing process, chemical reactions happened simultaneously and influenced mixing dynamics. Current experiments are investigating the effect of waves on the mixing dynamics. Support from NSF CBET 1335878.

Tapping mode AFM study on the surface dynamics of a single glucose oxidase molecule on a Au(1 1 1) surface in water with implication for a surface-induced unfolding pathway

International Nuclear Information System (INIS)

Otsuka, Ichiro; Yaoita, Masashi; Higano, Michi; Nagashima, Seiiichi; Kataoka, Ryoichi

2004-01-01

We have investigated a surface-induced unfolding dynamics of a single glucose oxidase (GO) molecule on Au(1 1 1) in air-saturated water, using tapping mode atomic force microscopy (TMAFM). We followed the unfolding process by measuring the maximum height of a well-isolated GO molecule on a terrace near a step-edge of the surface as a function of contact time. We find three linear portions with two intersections in a power-law fit to the selected values of the observed heights. The kinetic TMAFM result implies that there exist at least two distinct dynamic regimes in the unfolding

Formal analysis of design process dynamics

NARCIS (Netherlands)

Bosse, T.; Jonker, C.M.; Treur, J.

2010-01-01

This paper presents a formal analysis of design process dynamics. Such a formal analysis is a prerequisite to come to a formal theory of design and for the development of automated support for the dynamics of design processes. The analysis was geared toward the identification of dynamic design

Formal Analysis of Design Process Dynamics

NARCIS (Netherlands)

Bosse, T.; Jonker, C.M.; Treur, J.

2010-01-01

This paper presents a formal analysis of design process dynamics. Such a formal analysis is a prerequisite to come to a formal theory of design and for the development of automated support for the dynamics of design processes. The analysis was geared toward the identification of dynamic design

Supramolecular assembly/reassembly processes: molecular motors and dynamers operating at surfaces.

Science.gov (United States)

Ciesielski, Artur; Samorì, Paolo

2011-04-01

Among the many significant advances within the field of supramolecular chemistry over the past decades, the development of the so-called "dynamers" features a direct relevance to materials science. Defined as "combinatorial dynamic polymers", dynamers are constitutional dynamic systems and materials resulting from the application of the principles of supramolecular chemistry to polymer science. Like supramolecular materials in general, dynamers are reversible dynamic multifunctional architectures, capable of modifying their constitution by exchanging, recombining, incorporating components. They may exhibit a variety of novel properties and behave as adaptive materials. In this review we focus on the design of responsive switchable monolayers, i.e. monolayers capable to undergo significant changes in their physical or chemical properties as a result of external stimuli. Scanning tunneling microscopy studies provide direct evidence with a sub-nanometre resolution, on the formation and dynamic response of these self-assembled systems featuring controlled geometries and properties.

Experimental studies of photon-surface interaction dynamics in the alkali halides

International Nuclear Information System (INIS)

Haglund, R.F. Jr.; Tolk, N.H.

1986-01-01

We describe recent measurements which have provided, in unprecedented detail, insights into the electronic mechanisms through which energy carried into a material by photon irradiation is absorbed, localized and rechanneled to produce desorption, surface modification, erosion and damage. The specific object of these studies has been desorption induced by electronic transition in alkali halide crystals, with particular emphasis on the dynamics of changes in the surface and near-surface regions. In our experiments, the irradiating ultraviolet photons are provided by a synchrotron storage ring, and the dynamical information about desorption products is obtained from optical measurements of the quantum states, yields and velocity distributions of neutral ground-state and excited-state atoms ejected from the surface of the irradiating material. These studies have shown that the dominant exit channels in photon-induced particle emission are those producing ground-state and excited-state neutral atoms. Using dynamical information about these desorbing neutral species, obtained, for example, by laser-induced fluorescence and laser Doppler spectroscopy, we are generating an increasingly comprehensive picture of the dynamics of electronic energy flow into and out of pure crystalline surfaces in these prototypical dielectrics. We are also beginning to be able to relate desorption dynamics to specific materials properties, and to discriminate between pure surface and near-surface effects in these materials. Applications of these techniques to the problem of photon-induced surface damage and to analysis of surface dynamics in dielectric materials are discussed, and the relationships between these nearly ideal model materials and the non-crystalline, covalently bonded materials more typical of real optical elements are pointed out. 19 refs., 13 figs

Sub-nanometer glass surface dynamics induced by illumination

International Nuclear Information System (INIS)

Nguyen, Duc; Nienhaus, Lea; Haasch, Richard T.; Lyding, Joseph; Gruebele, Martin

2015-01-01

Illumination is known to induce stress and morphology changes in opaque glasses. Amorphous silicon carbide (a-SiC) has a smaller bandgap than the crystal. Thus, we were able to excite with 532 nm light a 1 μm amorphous surface layer on a SiC crystal while recording time-lapse movies of glass surface dynamics by scanning tunneling microscopy (STM). Photoexcitation of the a-SiC surface layer through the transparent crystal avoids heating the STM tip. Up to 6 × 10 4 s, long movies of surface dynamics with 40 s time resolution and sub-nanometer spatial resolution were obtained. Clusters of ca. 3-5 glass forming units diameter are seen to cooperatively hop between two states at the surface. Photoexcitation with green laser light recruits immobile clusters to hop, rather than increasing the rate at which already mobile clusters hop. No significant laser heating was observed. Thus, we favor an athermal mechanism whereby electronic excitation of a-SiC directly controls glassy surface dynamics. This mechanism is supported by an exciton migration-relaxation-thermal diffusion model. Individual clusters take ∼1 h to populate states differently after the light intensity has changed. We believe the surrounding matrix rearranges slowly when it is stressed by a change in laser intensity, and clusters serve as a diagnostic. Such cluster hopping and matrix rearrangement could underlie the microscopic mechanism of photoinduced aging of opaque glasses

Dynamic surface properties of poly(methylalkyldiallylammonium chloride) solutions

Czech Academy of Sciences Publication Activity Database

Novikova, A. A.; Vlasov, P. S.; Lin, S.-Y.; Sedláková, Zdeňka; Noskov, B. A.

2017-01-01

Roč. 80, November (2017), s. 122-127 ISSN 1876-1070 Institutional support: RVO:61389013 Keywords : polymer solutions * dynamic surface tension * dilational surface rheology Subject RIV: CD - Macromolecular Chemistry OBOR OECD: Polymer science Impact factor: 4.217, year: 2016

Gas-surface dynamics and charging effects during plasma processing of semiconductors

Science.gov (United States)

Hwang, Gyeong Soon

This thesis work attempts to elucidate the fundamentals of gas-surface interactions that occur during plasma etching. Controlled experiments using hyperthermal fluorine beams have enabled us to uncover the scattering dynamics at complex surfaces similar to those encountered in etching. By analyzing energy and angular distributions of inelastically scattered F atoms, we were able to distinguish single- and multiple-bounce scattering and to develop models to describe these exit channels. Furthermore, we found that hard-sphere collision kinematics can capture well the energy transfer of the hyperthermal F atoms onto fluorinated silicon surfaces. Based on the fundamental scattering information, we have developed a kinetic model that is described by two parameters: (1) direct inelastic scattering probability and (2) sticking (reaction) probability. These parameters are formulated as a function of the incident energy and angle of F atoms. By incorporating the empirical kinetic model into Monte Carlo based profile evolution simulations, we have unraveled the origin of many etch profile peculiarities which appear during hyperthermal F-beam etching, such as microtrenching, inverse microloading, and undercutting. The kinetic model has been used to describe successfully etching in Cl2-plasmas. For the study of pattern-dependent charging, we have developed a numerical model that combines plasma, sheath, and charging dynamics. The charging simulations illustrate that the directionality difference between ions and electrons arriving at the wafer, brought about by the sheath, causes differential charging on patterned areas even when the plasma is uniform. Using the newly developed charging model, we have investigated gate oxide damage. The results show that a potential drop across the thin gate oxide caused by differential microstructure charging is primarily responsible for gate oxide degradation by driving Fowler-Nordheim stress currents. In general, increasing the flux of low

Parallel processing for fluid dynamics applications

International Nuclear Information System (INIS)

Johnson, G.M.

1989-01-01

The impact of parallel processing on computational science and, in particular, on computational fluid dynamics is growing rapidly. In this paper, particular emphasis is given to developments which have occurred within the past two years. Parallel processing is defined and the reasons for its importance in high-performance computing are reviewed. Parallel computer architectures are classified according to the number and power of their processing units, their memory, and the nature of their connection scheme. Architectures which show promise for fluid dynamics applications are emphasized. Fluid dynamics problems are examined for parallelism inherent at the physical level. CFD algorithms and their mappings onto parallel architectures are discussed. Several example are presented to document the performance of fluid dynamics applications on present-generation parallel processing devices

Dynamical modeling of surface tension

International Nuclear Information System (INIS)

Brackbill, J.U.; Kothe, D.B.

1996-01-01

In a recent review it is said that free-surface flows ''represent some of the difficult remaining challenges in computational fluid dynamics''. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin. This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin are discussed

Self-assembly, Dynamics and Chirality of Conformational Switches on Metal Surfaces Studied by UHV-STM

DEFF Research Database (Denmark)

Nuermaimaiti, Ajiguli

2013-01-01

structures formed by the conformational switches and statistical analysis of conformational states, a detailed study of dynamic processes is performed by acquiring time-resolved STM data. Furthermore, one of the possible applications of conformational switches towards inducing chirality in surface assemblies...

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.

Science.gov (United States)

Du, Likai; Lan, Zhenggang

2015-04-14

Nonadiabatic dynamics simulations have rapidly become an indispensable tool for understanding ultrafast photochemical processes in complex systems. Here, we present our recently developed on-the-fly nonadiabatic dynamics package, JADE, which allows researchers to perform nonadiabatic excited-state dynamics simulations of polyatomic systems at an all-atomic level. The nonadiabatic dynamics is based on Tully's surface-hopping approach. Currently, several electronic structure methods (CIS, TDHF, TDDFT(RPA/TDA), and ADC(2)) are supported, especially TDDFT, aiming at performing nonadiabatic dynamics on medium- to large-sized molecules. The JADE package has been interfaced with several quantum chemistry codes, including Turbomole, Gaussian, and Gamess (US). To consider environmental effects, the Langevin dynamics was introduced as an easy-to-use scheme into the standard surface-hopping dynamics. The JADE package is mainly written in Fortran for greater numerical performance and Python for flexible interface construction, with the intent of providing open-source, easy-to-use, well-modularized, and intuitive software in the field of simulations of photochemical and photophysical processes. To illustrate the possible applications of the JADE package, we present a few applications of excited-state dynamics for various polyatomic systems, such as the methaniminium cation, fullerene (C20), p-dimethylaminobenzonitrile (DMABN) and its primary amino derivative aminobenzonitrile (ABN), and 10-hydroxybenzo[h]quinoline (10-HBQ).

Application of computer picture processing to dynamic strain measurement under electromagnetic field

International Nuclear Information System (INIS)

Yagawa, G.; Soneda, N.

1987-01-01

For the structural design of fusion reactors, it is very important to ensure the structural integrity of components under various dynamic loading conditions due to a solid-electromagnetic field interaction, an earthquake, MHD effects and so on. As one of the experimental approaches to assess the dynamic fracture, we consider the strain measurement near a crack tip under a transient electromagnetic field, which in general involves several experimental difficulties. The authors have developed a strain measurement method using a picture processing technique. In this method, locations of marks printed on a surface of specimen are determined by the picture processing. The displacement field is interpolated using the mark displacements and finite elements. Finally the strain distribution is calculated by differentiating the displacement field. In the present study, the method is improved and automated apply to the measurement of dynamic strain distribution under an electromagnetic field. Then the effects of dynamic loading on the strain distribution are investigated by comparing the dynamic results with the static ones. (orig./GL)

Dynamic placement of plasmonic hotspots for super-resolution surface-enhanced Raman scattering.

Science.gov (United States)

Ertsgaard, Christopher T; McKoskey, Rachel M; Rich, Isabel S; Lindquist, Nathan C

2014-10-28

In this paper, we demonstrate dynamic placement of locally enhanced plasmonic fields using holographic laser illumination of a silver nanohole array. To visualize these focused "hotspots", the silver surface was coated with various biological samples for surface-enhanced Raman spectroscopy (SERS) imaging. Due to the large field enhancements, blinking behavior of the SERS hotspots was observed and processed using a stochastic optical reconstruction microscopy algorithm enabling super-resolution localization of the hotspots to within 10 nm. These hotspots were then shifted across the surface in subwavelength (hotspots. Using this technique, we also show that such subwavelength shifting and localization of plasmonic hotspots has potential for imaging applications. Interestingly, illuminating the surface with randomly shifting SERS hotspots was sufficient to completely fill in a wide field of view for super-resolution chemical imaging.

Sensor-based monitoring and inspection of surface morphology in ultraprecision manufacturing processes

Science.gov (United States)

Rao, Prahalad Krishna

This research proposes approaches for monitoring and inspection of surface morphology with respect to two ultraprecision/nanomanufacturing processes, namely, ultraprecision machining (UPM) and chemical mechanical planarization (CMP). The methods illustrated in this dissertation are motivated from the compelling need for in situ process monitoring in nanomanufacturing and invoke concepts from diverse scientific backgrounds, such as artificial neural networks, Bayesian learning, and algebraic graph theory. From an engineering perspective, this work has the following contributions: 1. A combined neural network and Bayesian learning approach for early detection of UPM process anomalies by integrating data from multiple heterogeneous in situ sensors (force, vibration, and acoustic emission) is developed. The approach captures process drifts in UPM of aluminum 6061 discs within 15 milliseconds of their inception and is therefore valuable for minimizing yield losses. 2. CMP process dynamics are mathematically represented using a deterministic multi-scale hierarchical nonlinear differential equation model. This process-machine inter-action (PMI) model is evocative of the various physio-mechanical aspects in CMP and closely emulates experimentally acquired vibration signal patterns, including complex nonlinear dynamics manifest in the process. By combining the PMI model predictions with features gathered from wirelessly acquired CMP vibration signal patterns, CMP process anomalies, such as pad wear, and drifts in polishing were identified in their nascent stage with high fidelity (R2 ~ 75%). 3. An algebraic graph theoretic approach for quantifying nano-surface morphology from optical micrograph images is developed. The approach enables a parsimonious representation of the topological relationships between heterogeneous nano-surface fea-tures, which are enshrined in graph theoretic entities, namely, the similarity, degree, and Laplacian matrices. Topological invariant

Dynamic surface tension measurements of ionic surfactants using maximum bubble pressure tensiometry

Science.gov (United States)

Ortiz, Camilla U.; Moreno, Norman; Sharma, Vivek

Dynamic surface tension refers to the time dependent variation in surface tension, and is intimately linked with the rate of mass transfer of a surfactant from liquid sub-phase to the interface. The diffusion- or adsorption-limited kinetics of mass transfer to interfaces is said to impact the so-called foamability and the Gibbs-Marangoni elasticity of surfaces. Dynamic surface tension measurements carried out with conventional methods like pendant drop analysis, Wilhelmy plate, etc. are limited in their temporal resolution (>50 ms). In this study, we describe design and application of maximum bubble pressure tensiometry for the measurement of dynamic surface tension effects at extremely short (1-50 ms) timescales. Using experiments and theory, we discuss the overall adsorption kinetics of charged surfactants, paying special attention to the influence of added salt on dynamic surface tension.

Dynamically slow processes in supercooled water confined between hydrophobic plates

Energy Technology Data Exchange (ETDEWEB)

Franzese, Giancarlo [Departamento de Fisica Fundamental, Universidad de Barcelona, Diagonal 647, Barcelona 08028 (Spain); Santos, Francisco de los, E-mail: gfranzese@ub.ed, E-mail: fdlsant@ugr.e [Departamento de Electromagnetismo y Fisica de la Materia, Universidad de Granada, Fuentenueva s/n, 18071 Granada (Spain)

2009-12-16

We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bond dynamics. At high pressure, the formation of the open structure of the hydrogen bond network is inhibited and the surfaces can be rapidly dried (dewetted) by formation of a large cavity with decreasing temperature. At lower pressure we observe strong non-exponential behavior of the correlation function, but with no strong increase of the correlation time. This behavior can be associated, on the one hand, to the rapid ordering of the hydrogen bonds that generates heterogeneities and, on the other hand, to the lack of a single timescale as a consequence of the cooperativity in the vicinity of the liquid-liquid critical point that characterizes the phase diagram at low temperature of the water model considered here. At very low pressures, the gradual formation of the hydrogen bond network is responsible for the large increase of the correlation time and, eventually, the dynamical arrest of the system, with a strikingly different dewetting process, characterized by the formation of many small cavities.

Dynamically slow processes in supercooled water confined between hydrophobic plates

International Nuclear Information System (INIS)

Franzese, Giancarlo; Santos, Francisco de los

2009-01-01

We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bond dynamics. At high pressure, the formation of the open structure of the hydrogen bond network is inhibited and the surfaces can be rapidly dried (dewetted) by formation of a large cavity with decreasing temperature. At lower pressure we observe strong non-exponential behavior of the correlation function, but with no strong increase of the correlation time. This behavior can be associated, on the one hand, to the rapid ordering of the hydrogen bonds that generates heterogeneities and, on the other hand, to the lack of a single timescale as a consequence of the cooperativity in the vicinity of the liquid-liquid critical point that characterizes the phase diagram at low temperature of the water model considered here. At very low pressures, the gradual formation of the hydrogen bond network is responsible for the large increase of the correlation time and, eventually, the dynamical arrest of the system, with a strikingly different dewetting process, characterized by the formation of many small cavities.

Flat Milling Process Simulation Taking into Consideration a Dependence of Dynamic Characteristics of the Machine

Directory of Open Access Journals (Sweden)

D. A. Zavarzin

2016-01-01

Full Text Available The milling process inherently is on/off, and therefore inevitably there is vibration excitation in the Machine/Fixture/Tool/Part (MFTP system, which results in a different quality of the treated surface, depending on the machining conditions. The objective is to identify effective operation conditions to cut a part on the 3-way easy class machines when there is no unwanted regenerative self-oscillation, leading to a significant deterioration in the quality of the surface machined. The paper describes vibrations arising during a milling process and their effect on the surface shape and the working tool. To solve this problem we apply a numerical simulation method of cutting dynamics, which consist of 4 modules. The main module is an algorithm of the geometric simulation. The second module is a phenomenological model of the cutting forces. Two remaining modules are responsible for dynamics simulation of the part machined and the cutting tool under time-varying cutting forces. The calculated values are transferred back to the geometric modelling algorithm at each step in time. Thus, the model is closed and allows us to take into account an effect of delay in a dynamic system. A finite element machine model to perform calculation in 3DCUT software has been a selected and compiled. The paper presents geometrical mapping of the machining process and natural frequencies and shapes found for the finite element model. Conducting multivariate calculations allowed us to analyse the dependences of a dynamic behaviour of the system on changing spindle speed. The multivariate modelling results are presented as the Poincare maps for a moving free end of the tool. These Poincare maps allow us to select the operation conditions domains coming both with forced vibration and with self-excited oscillations. On the Poincaré map for two operation conditions of different domains there are graphics of the cutting forces, a thickness of the cutting layer, tool

Modelling and investigation of partial wetting surfaces for drop dynamics using lattice Boltzmann method

Science.gov (United States)

Pravinraj, T.; Patrikar, Rajendra

2017-07-01

Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains the temporal behaviour of droplet during the spreading, recoiling and translation along with tracking of contact angle hysteresis phenomenon.

Bioinspired superhydrophobic surfaces, fabricated through simple and scalable roll-to-roll processing.

Science.gov (United States)

Park, Sung-Hoon; Lee, Sangeui; Moreira, David; Bandaru, Prabhakar R; Han, InTaek; Yun, Dong-Jin

2015-10-22

A simple, scalable, non-lithographic, technique for fabricating durable superhydrophobic (SH) surfaces, based on the fingering instabilities associated with non-Newtonian flow and shear tearing, has been developed. The high viscosity of the nanotube/elastomer paste has been exploited for the fabrication. The fabricated SH surfaces had the appearance of bristled shark skin and were robust with respect to mechanical forces. While flow instability is regarded as adverse to roll-coating processes for fabricating uniform films, we especially use the effect to create the SH surface. Along with their durability and self-cleaning capabilities, we have demonstrated drag reduction effects of the fabricated films through dynamic flow measurements.

Dynamic interactions of Leidenfrost droplets on liquid metal surface

Science.gov (United States)

Ding, Yujie; Liu, Jing

2016-09-01

Leidenfrost dynamic interaction effects of the isopentane droplets on the surface of heated liquid metal were disclosed. Unlike conventional rigid metal, such conductive and deformable liquid metal surface enables the levitating droplets to demonstrate rather abundant and complex dynamics. The Leidenfrost droplets at different diameters present diverse morphologies and behaviors like rotation and oscillation. Depending on the distance between the evaporating droplets, they attract and repulse each other through the curved surfaces beneath them and their vapor flows. With high boiling point up to 2000 °C, liquid metal offers a unique platform for testing the evaporating properties of a wide variety of liquid even solid.

He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth

International Nuclear Information System (INIS)

1992-01-01

Investigations in this laboratory have focused on the surface structure and dynamics of ionic insulators and on epitaxial growth onto alkali halide crystals. In the later the homoepitaxial growth of NaCl/NaCl(001) and the heteroepitaxial growth of KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been studied by monitoring the specular He scattering as a function of the coverage and by measuring the angular and energy distributions of the scattered He atoms. These data provide information on the surface structure, defect densities, island sizes and surface strain during the layer-by-layer growth. The temperature dependence of these measurements also provides information on the mobilities of the admolecules. He atom scattering is unique among surface probes because the low-energy, inert atoms are sensitive only to the electronic structure of the topmost surface layer and are equally applicable to all crystalline materials. It is proposed for the next year to exploit further the variety of combinations possible with the alkali halides in order to carry out a definitive study of epitaxial growth in the ionic insulators. The work completed so far, including measurements of the Bragg diffraction and surface dispersion at various stages of growth, appears to be exceptionally rich in detail, which is particularly promising for theoretical modeling. In addition, because epitaxial growth conditions over a wide range of lattice mismatches is possible with these materials, size effects in growth processes can be explored in great depth. Further, as some of the alkali halides have the CsCl structure instead of the NaCl structure, we can investigate the effects of the heteroepitaxy with materials having different lattice preferences. Finally, by using co-deposition of different alkali halides, one can investigate the formation and stability of alloys and even alkali halide superlattices

Boostream: a dynamic fluid flow process to assemble nanoparticles at liquid interface

Science.gov (United States)

Delléa, Olivier; Lebaigue, Olivier

2017-12-01

CEA-LITEN develops an original process called Boostream® to manipulate, assemble and connect micro- or nanoparticles of various materials, sizes, shapes and functions to obtain monolayer colloidal crystals (MCCs). This process uses the upper surface of a liquid film flowing down a ramp to assemble particles in a manner that is close to the horizontal situation of a Langmuir-Blodgett film construction. In presence of particles at the liquid interface, the film down-flow configuration exhibits an unusual hydraulic jump which results from the fluid flow accommodation to the particle monolayer. In order to master our process, the fluid flow has been modeled and experimentally characterized by optical means, such as with the moiré technique that consists in observing the reflection of a succession of periodic black-and-red fringes on the liquid surface mirror. The fringe images are deformed when reflected by the curved liquid surface associated with the hydraulic jump, the fringe deformation being proportional to the local slope of the surface. This original experimental setup allowed us to get the surface profile in the jump region and to measure it along with the main process parameters (liquid flow rate, slope angle, temperature sensitive fluid properties such as dynamic viscosity or surface tension, particle sizes). This work presents the experimental setup and its simple model, the different experimental characterization techniques used and will focus on the way the hydraulic jump relies on the process parameters.

Reaction dynamics of molecular hydrogen on silicon surfaces

DEFF Research Database (Denmark)

Bratu, P.; Brenig, W.; Gross, A.

1996-01-01

of the preexponential factor by about one order of magnitude per lateral degree of freedom. Molecular vibrations have practically no effect on the adsorption/desorption dynamics itself, but lead to vibrational heating in desorption with a strong isotope effect. Ab initio calculations for the H-2 interaction...... between the two surfaces. These results indicate that tunneling, molecular vibrations, and the structural details of the surface play only a minor role for the adsorption dynamics. Instead, they appear to be governed by the localized H-Si bonding and Si-Si lattice vibrations. Theoretically, an effective......Experimental and theoretical results on the dynamics of dissociative adsorption and recombinative desorption of hydrogen on silicon are presented. Using optical second-harmonic generation, extremely small sticking probabilities in the range 10(-9)-10(-5) could be measured for H-2 and D-2 on Si(111...

Selection of Activities in Dynamic Business Process Simulation

Directory of Open Access Journals (Sweden)

Toma Rusinaitė

2016-06-01

Full Text Available Maintaining dynamicity of business processes is one of the core issues of today's business as it enables businesses to adapt to constantly changing environment. Upon changing the processes, it is vital to assess possible impact, which is achieved by using simulation of dynamic processes. In order to implement dynamicity in business processes, it is necessary to have an ability to change components of the process (a set of activities, a content of activity, a set of activity sequences, a set of rules, performers and resources or dynamically select them during execution. This problem attracted attention of researches over the past few years; however, there is no proposed solution, which ensures the business process (BP dynamicity. This paper proposes and specifies dynamic business process (DBP simulation model, which satisfies all of the formulated DBP requirements.

Atomic probes of surface structure and dynamics

International Nuclear Information System (INIS)

Heller, E.J.; Jonsson, H.

1992-01-01

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

Charge Dynamics in near-Surface, Variable-Density Ensembles of Nitrogen-Vacancy Centers in Diamond.

Science.gov (United States)

Dhomkar, Siddharth; Jayakumar, Harishankar; Zangara, Pablo R; Meriles, Carlos A

2018-06-13

Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond surface. Using multicolor confocal microscopy, here we show that near-surface point defects arising from high-density ion implantation dramatically increase the ionization and recombination rates of shallow NVs compared to those in bulk diamond. Further, we find that these rates grow linearly, not quadratically, with laser intensity, indicative of single-photon processes enabled by NV state mixing with other defect states. Accompanying these findings, we observe NV ionization and recombination in the dark, likely the result of charge transfer to neighboring traps. Despite the altered charge dynamics, we show that one can imprint rewritable, long-lasting patterns of charged-initialized, near-surface NVs over large areas, an ability that could be exploited for electrochemical biosensing or to optically store digital data sets with subdiffraction resolution.

Optodynamics: dynamic aspects of laser beam-surface interaction

International Nuclear Information System (INIS)

Možina, J; Diaci, J

2012-01-01

This paper presents a synthesis of the results of our original research in the area of laser-material interaction and pulsed laser material processing with a special emphasis on the dynamic aspects of laser beam-surface interaction, which include the links between the laser material removal and the resulting material motion. In view of laser material processing, a laser beam is not only considered as a tool but also as a generator of information about the material transformation. The information is retained and conveyed by different kinds of optically induced mechanical waves. Several generation/detection schemes have been developed to extract this information, especially in the field of non-destructive material evaluation. Blast and acoustic waves, which propagate in the air surrounding the work-piece, have been studied using microphone detection as well as various setups of the laser beam deflection probe. Stress waves propagating through the work-piece have been studied using piezoelectric transducers and laser interferometers.

Structure and dynamics at the liquid surface of benzyl alcohol

International Nuclear Information System (INIS)

Dietter, J.; Morgner, H.

1999-01-01

A molecular dynamics simulation of a liquid layer of benzyl alcohol has been performed in order to compare the results with those obtained in experimental studies of our group. The main result of the experimental work was a strong orientational ordering of the benzyl alcohol molecules in the surface as well as an exceptionally large surface potential of ca. 0.6 V. According to the experiments the surface molecules orientate in such a way that the benzene ring points toward the vapor phase while the CH 2 group and the OH group are directed towards the bulk of the liquid. The simulation confirms this orientation of the surface molecules. The surface potential resulting from the simulation is 350 mV. The simulation reveals that the rather large surface potential can be understood as a consequence of the mean orientation of the molecular dipole moment in the surface region. The mean orientation of the molecules themselves in the surface is due to the tendency of the system to maintain the hydrogen bonding structure of the bulk in the surface region as well. The preferential orientation of the surface molecules causes a change of the dynamics of the individual components of the molecules when switching from bulk to surface which depends on the separation of these components from the polar group. This becomes most obvious in case of the reorientation dynamics of the molecular axes, e.g. the reorientation of the benzene ring is faster than the reorientation of the OH group. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

Classical molecular dynamics simulation of electronically non-adiabatic processes.

Science.gov (United States)

Miller, William H; Cotton, Stephen J

2016-12-22

Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

Energy Technology Data Exchange (ETDEWEB)

Tully, John C. [Yale Univ., New Haven, CT (United States)

2017-06-10

Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations

International Nuclear Information System (INIS)

Barros de Oliveira, Alan; Fortini, Andrea; Buldyrev, Sergey V.; Srolovitz, David

2011-01-01

We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface. The results of such simulations suggest that contact behavior is highly variable. The goal of this study is to investigate the source and degree of this variability. We find that during compression, the behavior of the contact force displacement curves is reproducible, while during contact separation, the behavior is highly variable. Examination of the contact surfaces suggests that two separation mechanisms are in operation and give rise to this variability. One mechanism corresponds to the formation of a bridge between the two surfaces that plastically stretches as the surfaces are drawn apart and eventually separate in shear. This leads to a morphology after separation in which there are opposing asperities on the two surfaces. This plastic separation/bridge formation mechanism leads to a large work of separation. The other mechanism is a more brittle-like mode in which a crack propagates across the base of the asperity (slightly below the asperity/substrate junction) leading to most of the asperity on one surface or the other after separation and a slight depression facing this asperity on the opposing surface. This failure mode corresponds to a smaller work of separation. This failure mode corresponds to a smaller work of separation. Furthermore, contacts made from materials that exhibit predominantly brittle-like behavior will tend to require lower work of separation than those made from ductile-like contact materials.

Validation of a laboratory method for evaluating dynamic properties of reconstructed equine racetrack surfaces.

Directory of Open Access Journals (Sweden)

Jacob J Setterbo

Full Text Available Racetrack surface is a risk factor for racehorse injuries and fatalities. Current research indicates that race surface mechanical properties may be influenced by material composition, moisture content, temperature, and maintenance. Race surface mechanical testing in a controlled laboratory setting would allow for objective evaluation of dynamic properties of surface and factors that affect surface behavior.To develop a method for reconstruction of race surfaces in the laboratory and validate the method by comparison with racetrack measurements of dynamic surface properties.Track-testing device (TTD impact tests were conducted to simulate equine hoof impact on dirt and synthetic race surfaces; tests were performed both in situ (racetrack and using laboratory reconstructions of harvested surface materials. Clegg Hammer in situ measurements were used to guide surface reconstruction in the laboratory. Dynamic surface properties were compared between in situ and laboratory settings. Relationships between racetrack TTD and Clegg Hammer measurements were analyzed using stepwise multiple linear regression.Most dynamic surface property setting differences (racetrack-laboratory were small relative to surface material type differences (dirt-synthetic. Clegg Hammer measurements were more strongly correlated with TTD measurements on the synthetic surface than the dirt surface. On the dirt surface, Clegg Hammer decelerations were negatively correlated with TTD forces.Laboratory reconstruction of racetrack surfaces guided by Clegg Hammer measurements yielded TTD impact measurements similar to in situ values. The negative correlation between TTD and Clegg Hammer measurements confirms the importance of instrument mass when drawing conclusions from testing results. Lighter impact devices may be less appropriate for assessing dynamic surface properties compared to testing equipment designed to simulate hoof impact (TTD.Dynamic impact properties of race surfaces

Fuzzy control of pressurizer dynamic process

International Nuclear Information System (INIS)

Ming Zhedong; Zhao Fuyu

2006-01-01

Considering the characteristics of pressurizer dynamic process, the fuzzy control system that takes the advantages of both fuzzy controller and PID controller is designed for the dynamic process in pressurizer. The simulation results illustrate this type of composite control system is with better qualities than those of single fuzzy controller and single PID controller. (authors)

Effect of Surface Tension Anisotropy and Welding Parameters on Initial Instability Dynamics During Solidification: A Phase-Field Study

Science.gov (United States)

Yu, Fengyi; Wei, Yanhong

2018-05-01

The effects of surface tension anisotropy and welding parameters on initial instability dynamics during gas tungsten arc welding of an Al-alloy are investigated by a quantitative phase-field model. The results show that the surface tension anisotropy and welding parameters affect the initial instability dynamics in different ways during welding. The surface tension anisotropy does not influence the solute diffusion process but does affect the stability of the solid/liquid interface during solidification. The welding parameters affect the initial instability dynamics by varying the growth rate and thermal gradient. The incubation time decreases, and the initial wavelength remains stable as the welding speed increases. When welding power increases, the incubation time increases and the initial wavelength slightly increases. Experiments were performed for the same set of welding parameters used in modeling, and the results of the experiments and simulations were in good agreement.

Probing Interfacial Processes on Graphene Surface by Mass Detection

Science.gov (United States)

Kakenov, Nurbek; Kocabas, Coskun

2013-03-01

In this work we studied the mass density of graphene, probed interfacial processes on graphene surface and examined the formation of graphene oxide by mass detection. The graphene layers were synthesized by chemical vapor deposition method on copper foils and transfer-printed on a quartz crystal microbalance (QCM). The mass density of single layer graphene was measured by investigating the mechanical resonance of the QCM. Moreover, we extended the developed technique to probe the binding dynamics of proteins on the surface of graphene, were able to obtain nonspecific binding constant of BSA protein of graphene surface in aqueous solution. The time trace of resonance signal showed that the BSA molecules rapidly saturated by filling the available binding sites on graphene surface. Furthermore, we monitored oxidation of graphene surface under oxygen plasma by tracing the changes of interfacial mass of the graphene controlled by the shifts in Raman spectra. Three regimes were observed the formation of graphene oxide which increases the interfacial mass, the release of carbon dioxide and the removal of small graphene/graphene oxide flakes. Scientific and Technological Research Council of Turkey (TUBITAK) grant no. 110T304, 109T209, Marie Curie International Reintegration Grant (IRG) grant no 256458, Turkish Academy of Science (TUBA-Gebip).

Dynamics and diffusive-conformational coupling in polymer bulk samples and surfaces: a molecular dynamics study

International Nuclear Information System (INIS)

Vree, C; Mayr, S G

2010-01-01

The impact of free surfaces on the mobility and conformational fluctuations of model polymer chains is investigated with the help of classical molecular dynamics simulations over a broad temperature range. Below a critical temperature, T*, similar to the critical temperature of the mode coupling theory, the center-of-mass displacements and temporal fluctuations of the radius of gyration of individual chains-as a fingerprint of structural reconfigurations-reveal a strong enhancement close to surfaces, while this effect diminishes with increasing temperature and observation time. Interpreting conformational fluctuations as a random walk in conformational space, identical activation enthalpies for structural reconfigurations and diffusion are obtained within the error bars in the bulk and at the surfaces, thus indicating a coupling of diffusive and conformational dynamics.

Structural and dynamical properties of water confined between two hydrophilic surfaces

Energy Technology Data Exchange (ETDEWEB)

Di Napoli, Solange, E-mail: dinapoli@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Gamba, Zulema, E-mail: gamba@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina)

2009-10-01

The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n{sub W}). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.

Structural and dynamical properties of water confined between two hydrophilic surfaces

International Nuclear Information System (INIS)

Di Napoli, Solange; Gamba, Zulema

2009-01-01

The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n W ). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.

Modeling capillary bridge dynamics and crack healing between surfaces of nanoscale roughness

Science.gov (United States)

Soylemez, Emrecan; de Boer, Maarten P.

2017-12-01

Capillary bridge formation between adjacent surfaces in humid environments is a ubiquitous phenomenon. It strongly influences tribological performance with respect to adhesion, friction and wear. Only a few studies, however, assess effects due to capillary dynamics. Here we focus on how capillary bridge evolution influences crack healing rates. Experimental results indicated a logarithmic decrease in average crack healing velocity as the energy release rate increases. Our objective is to model that trend. We assume that capillary dynamics involve two mechanisms: capillary bridge growth and subsequently nucleation followed by growth. We show that by incorporating interface roughness details and the presence of an adsorbed water layer, the behavior of capillary force dynamics can be understood quantitatively. We identify three important regimes that control the healing process, namely bridge growth, combined bridge growth and nucleation, and finally bridge nucleation. To fully capture the results, however, the theoretical model for nucleation time required an empirical modification. Our model enables significant insight into capillary bridge dynamics, with a goal of attaining a predictive capability for this important microelectromechanical systems (MEMS) reliability failure mechanism.

THE INFLUENCE OF AEROSOL GAS-DYNAMIC SUSPENSION CLEANING ON SURFACE OF THE AIRCRAFT PARTS

Directory of Open Access Journals (Sweden)

Vitaly D. Hizhko

2008-02-01

Full Text Available  The specificity of the surface microgeometry formation under the influence of aerosol gas-dynamic suspension flow was considered. The composition and character of metallic surface layer formation of aircraft parts was investigated. The possibility of surface material composition and properties adjustment changing aerosol gas-dynamic suspension flow parameters was determined. The hypothesis about the possibility of using aerosol gas-dynamic suspension flow to form corrosion-resistant coating on the detail metallic surfaces was set up.

Elasto-dynamic analysis of spinning nanodisks via a surface energy-based model

Science.gov (United States)

Kiani, Keivan

2016-07-01

Using the surface elasticity theory of Gurtin and Murdoch, in-plane vibrations of annular nanodisks due to their rotary motion are explored. By the imposition of non-classical boundary conditions on the innermost and outermost surfaces and employing Hamilton’s principle, the unknown elasto-dynamic fields of the bulk zone are determined via the finite element method. The roles of both nanodisk geometry and surface effect on the natural frequencies are addressed. Subsequently, forced vibrations of spinning nanodisks with fixed-free and free-free boundary conditions are comprehensively examined. The obtained results show that the maximum dynamic elastic fields grow in a parabolic manner as the steady angular velocity increases. By increasing the outermost radius, the maximum dynamic elastic field is magnified and the influence of the surface effect on the results reduced. This work can be considered as a pivotal step towards optimal design and dynamic analysis of nanorotors with disk-like parts, which are one of the basic building blocks of the upcoming advanced nanotechnologies.

Effect of surface modification and hybridization on dynamic ...

Indian Academy of Sciences (India)

Epoxy; Roystonea regia; glass; surface modification; hybridization; dynamic mechanical ... other advantages such as light weight, low cost, high specific ... ful technique to study the mechanical behaviour of mate- ... The test reveals response.

Dynamical and hamiltonian dilations of stochastic processes

International Nuclear Information System (INIS)

Baumgartner, B.; Gruemm, H.-R.

1982-01-01

This is a study of the problem, which stochastic processes could arise from dynamical systems by loss of information. The notions of ''dilation'' and ''approximate dilation'' of a stochastic process are introduced to give exact definitions of this particular relationship. It is shown that every generalized stochastic process is approximately dilatable by a sequence of dynamical systems, but for stochastic processes in full generality one needs nets. (Author)

Seismic constraints on dynamic links between geomorphic processes and routing of sediment in a steep mountain catchment

Science.gov (United States)

Burtin, A.; Hovius, N.; McArdell, B. W.; Turowski, J. M.; Vergne, J.

2014-01-01

Landscape dynamics are determined by interactions amongst geomorphic processes. These interactions allow the effects of tectonic, climatic and seismic perturbations to propagate across topographic domains, and permit the impacts of geomorphic process events to radiate from their point of origin. Visual remote sensing and in situ observations do not fully resolve the spatiotemporal patterns of surface processes in a landscape. As a result, the mechanisms and scales of geomorphic connectivity are poorly understood. Because many surface processes emit seismic signals, seismology can determine their type, location and timing with a resolution that reveals the operation of integral landscapes. Using seismic records, we show how hillslopes and channels in an Alpine catchment are interconnected to produce evolving, sediment-laden flows. This is done for a convective storm, which triggered a sequence of hillslope processes and debris flows. We observe the evolution of these process events and explore the operation of two-way links between mass wasting and channel processes, which are fundamental to the dynamics of most erosional landscapes. We also track the characteristics and propagation of flows along the debris flow channel, relating changes of observed energy to the deposition/mobilization of sediments, and using the spectral content of debris flow seismic signals to qualitatively infer sediment characteristics and channel abrasion potential. This seismological approach can help to test theoretical concepts of landscape dynamics and yield understanding of the nature and efficiency of links between individual geomorphic processes, which is required to accurately model landscape dynamics under changing tectonic or climatic conditions and to anticipate the natural hazard risk associated with specific meteorological events.

Advancing the Assessment of Dynamic Psychological Processes.

Science.gov (United States)

Wright, Aidan G C; Hopwood, Christopher J

2016-08-01

Most commonly used clinical assessment tools cannot fully capture the dynamic psychological processes often hypothesized as core mechanisms of psychopathology and psychotherapy. There is therefore a gap between our theories of problems and interventions for those problems and the tools we use to understand clients. The purpose of this special issue is to connect theory about clinical dynamics to practice by focusing on methods for collecting dynamic data, statistical models for analyzing dynamic data, and conceptual schemes for implementing dynamic data in applied settings. In this introductory article, we argue for the importance of assessing dynamic processes, highlight recent advances in assessment science that enable their measurement, review challenges in using these advances in applied practice, and adumbrate the articles in this issue.

Molecular dynamics simulations study of nano bubble attachment at hydrophobic surfaces

Energy Technology Data Exchange (ETDEWEB)

Jin, Jiaqi; Dang, Liem X.; Miller, Jan D.

2018-01-01

Bubble attachment phenomena are examined using Molecular Dynamics Simulations (MDS) for the first time. The simulation involves a nitrogen nano bubble containing 906 nitrogen molecules in a water phase with 74,000 water molecules at molybdenite surfaces. During a simulation period of 1 ns, film rupture and displacement occurs. The attached nanobubble at the hydrophobic molybdenite face surface results in a contact angle of about 90º. This spontaneous attachment is due to a “water exclusion zone” at the molybdenite face surface and can be explained by a van der Waals (vdW) attractive force, as discussed in the literature. In contrast, the film is stable at the hydrophilic quartz (001) surface and the bubble does not attach. Contact angles determined from MD simulations are reported, and these results agree well with experimental and MDS sessile drop results. In this way, film stability and bubble attachment are described with respect to interfacial water structure for surfaces of different polarity. Interfacial water molecules at the hydrophobic molybdenite face surface have relatively weak interactions with the surface when compared to the hydrophilic quartz (001) surface, as revealed by the presence of a 3 Å “water exclusion zone” at the molybdenite/water interface. The molybdenite armchair-edge and zigzag-edge surfaces show a comparably slow process for film rupture and displacement when compared to the molybdenite face surface, which is consistent with their relatively weak hydrophobic character.

Surface Energy and Setting Process of Contacting Surfaces

Directory of Open Access Journals (Sweden)

M. V. Musokhranov

2014-01-01

Full Text Available The paper deals with a challenge in terms of ensuring an accuracy of the relative position of the conjugated surfaces that is to determine a coefficient of friction. To solve it, there is a proposal to use the surface energy, as a tool that influences the contacting parts nature. Presently, energy of the surface layers at best is only stated, but not used in practice.Analysis of the conditions of interaction between two contacting surfaces, such as seizing and setting cannot be explained only from the position of the roughness parameters. It is found that these phenomena are explained by the appearing gripe (setting bridges, which result from the energy of interaction between two or more adjacent surfaces. The emerging phenomenon such as micro welding, i.e. occurring bonds, is caused by the overflow of energy, according to the theory of physics, from the surface with a high level of energy to the surface with the smaller one to balance the system as a whole.The paper shows that through the use of process, controlling the depth of the surface layer and creating a certain structure, the energy level of the material as a whole can be specified. And this will allow us to provide the necessary performance and mechanical properties. It means to create as many gripe bridges as possible to ensure continuous positioning i.e. a fixed connection of the contacting surfaces.It was determined that to increase a value of the friction coefficient, the physical and mechanical properties of the surface layer of the parts material must be taken into account, namely, in the part body accumulate the energy to be consumed for forming the surface.The paper gives recommendations for including the parts of the surface energy in the qualitative indicators of characteristics. This will make a technologist, when routing a process, to choose such operations and modes to provide the designer-specified parameters not only of the accuracy and surface finish, but also of the

The hydrophobic effect: Molecular dynamics simulations of water confined between extended hydrophobic and hydrophilic surfaces

DEFF Research Database (Denmark)

Jensen, Morten Østergaard; Mouritsen, Ole G.; Peters, Günther H.J.

2004-01-01

Structural and dynamic properties of water confined between two parallel, extended, either hydrophobic or hydrophilic crystalline surfaces of n-alkane C36H74 or n-alcohol C35H71OH, are studied by molecular dynamics simulations. Electron density profiles, directly compared with corresponding......-correlation functions reveal that water molecules have characteristic diffusive behavior and orientational ordering due to the lack of hydrogen bonding interactions with the surface. These observations suggest that the altered dynamical properties of water in contact with extended hydrophobic surfaces together...... at both surfaces. The ordering is characteristically different between the surfaces and of longer range at the hydrophilic surface. Furthermore, the dynamic properties of water are different at the two surfaces and different from the bulk behavior. In particular, at the hydrophobic surface, time...

Atmospheric stability analysis over statically and dynamically rough surfaces

Science.gov (United States)

Maric, Emina; Metzger, Meredith; Singha, Arindam; Sadr, Reza

2011-11-01

The ratio of buoyancy flux to turbulent kinetic energy production in the atmospheric surface layer is investigated experimentally for air flow over two types of surfaces characterized by static and dynamic roughness. In this study, ``static'' refers to the time-invariant nature of naturally-occurring roughness over a mud/salt playa; while, ``dynamic'' refers to the behavior of water waves along an air-water interface. In both cases, time-resolved measurements of the momentum and heat fluxes were acquired from synchronized 3D sonic anemometers mounted on a vertical tower. Field campaigns were conducted at two sites, representing the ``statically'' and ``dynamically'' rough surfaces, respectively: (1) the SLTEST facility in Utah's western desert, and (2) the new Doha airport in Qatar under construction along the coast of the Persian Gulf. Note, at site 2, anemometers were located directly above the water by extension from a tower secured to the end of a 1 km-long pier. Comparisons of the Monin-Obukhov length, flux Richardson number, and gradient Richardson number are presented, and discussed in the context of the observed evolution of the turbulent spectra in response to diurnal variations of atmospheric stability. Supported by the Qatar National Research Fund.

Earth Surface Processes, Landforms and Sediment Deposits

Science.gov (United States)

Bridge, John; Demicco, Robert

Earth surface processes, landforms and sediment deposits are intimately related - involving erosion of rocks, generation of sediment, and transport and deposition of sediment through various Earth surface environments. These processes, and the landforms and deposits that they generate, have a fundamental bearing on engineering, environmental and public safety issues; on recovery of economic resources; and on our understanding of Earth history. This unique textbook brings together the traditional disciplines of sedimentology and geomorphology to explain Earth surface processes, landforms and sediment deposits in a comprehensive and integrated way. It is the ideal resource for a two-semester course in sedimentology, stratigraphy, geomorphology, and Earth surface processes from the intermediate undergraduate to beginning graduate level. The book is also accompanied by a website hosting illustrations and material on field and laboratory methods for measuring, describing and analyzing Earth surface processes, landforms and sediments.

Thermal effect of laser ablation on the surface of carbon fiber reinforced plastic during laser processing

Science.gov (United States)

Ohkubo, Tomomasa; Sato, Yuji; Matsunaga, Ei-ichi; Tsukamoto, Masahiro

2018-02-01

Although laser processing is widely used for many applications, the cutting quality of carbon fiber reinforced plastic (CFRP) decreases around the heat-affected zone (HAZ) during laser processing. Carbon fibers are exposed around the HAZ, and tensile strength decreases with increasing length of the HAZ. Some theoretical studies of thermal conductions that do not consider fluid dynamics have been performed; however, theoretical considerations that include the dynamics of laser ablation are scarce. Using removed mass and depth observed from experiments, the dynamics of laser ablation of CFRP with high-temperature and high-pressure of compressive gas is simulated herein. In this calculation, the mushroom-like shape of laser ablation is qualitatively simulated compared with experiments using a high-speed camera. Considering the removal temperature of the resin and the temperature distribution at each point on the surface, the simulation results suggest that a wide area of the resin is removed when the processing depth is shallow, and a rounded kerf is generated as the processing depth increases.

Dynamic contact angle cycling homogenizes heterogeneous surfaces.

Science.gov (United States)

Belibel, R; Barbaud, C; Mora, L

2016-12-01

In order to reduce restenosis, the necessity to develop the appropriate coating material of metallic stent is a challenge for biomedicine and scientific research over the past decade. Therefore, biodegradable copolymers of poly((R,S)-3,3 dimethylmalic acid) (PDMMLA) were prepared in order to develop a new coating exhibiting different custom groups in its side chain and being able to carry a drug. This material will be in direct contact with cells and blood. It consists of carboxylic acid and hexylic groups used for hydrophilic and hydrophobic character, respectively. The study of this material wettability and dynamic surface properties is of importance due to the influence of the chemistry and the potential motility of these chemical groups on cell adhesion and polymer kinetic hydrolysis. Cassie theory was used for the theoretical correction of contact angles of these chemical heterogeneous surfaces coatings. Dynamic Surface Analysis was used as practical homogenizer of chemical heterogeneous surfaces by cycling during many cycles in water. In this work, we confirmed that, unlike receding contact angle, advancing contact angle is influenced by the difference of only 10% of acidic groups (%A) in side-chain of polymers. It linearly decreases with increasing acidity percentage. Hysteresis (H) is also a sensitive parameter which is discussed in this paper. Finally, we conclude that cycling provides real information, thus avoiding theoretical Cassie correction. H(10)is the most sensible parameter to %A. Copyright © 2016 Elsevier B.V. All rights reserved.

Dynamic similarity in erosional processes

Science.gov (United States)

Scheidegger, A.E.

1963-01-01

A study is made of the dynamic similarity conditions obtaining in a variety of erosional processes. The pertinent equations for each type of process are written in dimensionless form; the similarity conditions can then easily be deduced. The processes treated are: raindrop action, slope evolution and river erosion. ?? 1963 Istituto Geofisico Italiano.

Surface studies of plasma processed Nb samples

International Nuclear Information System (INIS)

Tyagi, Puneet V.; Doleans, Marc; Hannah, Brian S.; Afanador, Ralph; Stewart, Stephen; Mammosser, John; Howell, Matthew P; Saunders, Jeffrey W; Degraff, Brian D; Kim, Sang-Ho

2015-01-01

Contaminants present at top surface of superconducting radio frequency (SRF) cavities can act as field emitters and restrict the cavity accelerating gradient. A room temperature in-situ plasma processing technology for SRF cavities aiming to clean hydrocarbons from inner surface of cavities has been recently developed at the Spallation Neutron Source (SNS). Surface studies of the plasma-processed Nb samples by Secondary ion mass spectrometry (SIMS) and Scanning Kelvin Probe (SKP) showed that the NeO_2 plasma processing is very effective to remove carbonaceous contaminants from top surface and improves the surface work function by 0.5 to 1.0 eV.

DYNAMIC SURFACE BOUNDARY-CONDITIONS - A SIMPLE BOUNDARY MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

JUFFER, AH; BERENDSEN, HJC

1993-01-01

A simple model for the treatment of boundaries in molecular dynamics simulations is presented. The method involves the positioning of boundary atoms on a surface that surrounds a system of interest. The boundary atoms interact with the inner region and represent the effect of atoms outside the

Superhydrophobic surfaces by electrochemical processes.

Science.gov (United States)

Darmanin, Thierry; Taffin de Givenchy, Elisabeth; Amigoni, Sonia; Guittard, Frederic

2013-03-13

This review is an exhaustive representation of the electrochemical processes reported in the literature to produce superhydrophobic surfaces. Due to the intensive demand in the elaboration of superhydrophobic materials using low-cost, reproducible and fast methods, the use of strategies based on electrochemical processes have exponentially grown these last five years. These strategies are separated in two parts: the oxidation processes, such as oxidation of metals in solution, the anodization of metals or the electrodeposition of conducting polymers, and the reduction processed such as the electrodeposition of metals or the galvanic deposition. One of the main advantages of the electrochemical processes is the relative easiness to produce various surface morphologies and a precise control of the structures at a micro- or a nanoscale. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Managing of the baking bread process based on mathematical model of change crust color dynamics

Directory of Open Access Journals (Sweden)

V. K. Bitjukov

2013-01-01

Full Text Available In this article a support system of making decision about control of baking process of bread on the basis of estimating the quality ( the colors of the product surface and the mathematical model of the dynamics of change in this indicator is offered.

Dynamic modeling method of the bolted joint with uneven distribution of joint surface pressure

Science.gov (United States)

Li, Shichao; Gao, Hongli; Liu, Qi; Liu, Bokai

2018-03-01

The dynamic characteristics of the bolted joints have a significant influence on the dynamic characteristics of the machine tool. Therefore, establishing a reasonable bolted joint dynamics model is helpful to improve the accuracy of machine tool dynamics model. Because the pressure distribution on the joint surface is uneven under the concentrated force of bolts, a dynamic modeling method based on the uneven pressure distribution of the joint surface is presented in this paper to improve the dynamic modeling accuracy of the machine tool. The analytic formulas between the normal, tangential stiffness per unit area and the surface pressure on the joint surface can be deduced based on the Hertz contact theory, and the pressure distribution on the joint surface can be obtained by the finite element software. Futhermore, the normal and tangential stiffness distribution on the joint surface can be obtained by the analytic formula and the pressure distribution on the joint surface, and assigning it into the finite element model of the joint. Qualitatively compared the theoretical mode shapes and the experimental mode shapes, as well as quantitatively compared the theoretical modal frequencies and the experimental modal frequencies. The comparison results show that the relative error between the first four-order theoretical modal frequencies and the first four-order experimental modal frequencies is 0.2% to 4.2%. Besides, the first four-order theoretical mode shapes and the first four-order experimental mode shapes are similar and one-to-one correspondence. Therefore, the validity of the theoretical model is verified. The dynamic modeling method proposed in this paper can provide a theoretical basis for the accurate dynamic modeling of the bolted joint in machine tools.

He atom surface scattering: Surface dynamics of insulators, overlayers and crystal growth

International Nuclear Information System (INIS)

1992-01-01

Investigations have focused primarily on surface structure and dynamics of ionic insulators, epitaxial growth onto alkali halide crystals and multiphoton studies. The surface dynamics of RbCl has been re-examined. We have developed a simple force constant model which provides insight into the dynamics of KBr overlayers on NaCl(001), a system with a large lattice mismatch. The KBr/NaCl(001) results are compared to Na/Cu(001) and NaCl/Ge(001). We have completed epitaxial growth experiments for KBr onto RbCl(001). Slab dynamics calculations using a shell model for this system with very small lattice mismatch are being carried out in collaboration with Professor Manson of Clemson University and with Professor Schroeder in Regensburg, Germany. Extensive experiments on multiphoton scattering of helium atoms onto NaCl and, particularly, LiF have been carried out and the theory has been developed to a rather advanced stage by Professor Manson. This work will permit the extraction of more information from time-of-flight spectra. It is shown that the theoretical model provides a very good description of the multiphoton scattering from organic films. Work has started on self-assembling organic films on gold (alkyl thiols/Au(111)). We have begun to prepare and characterize the gold crystal; one of the group members has spent two weeks at the Oak Ridge National Laboratory learning the proper Au(111) preparation techniques. One of our students has carried out neutron scattering experiments on NiO, measuring both bulk phonon and magnon dispersion curves

Coupled Monitoring and Inverse Modeling to Investigate Surface - Subsurface Hydrological and Thermal Dynamics in the Arctic Tundra

Science.gov (United States)

Tran, A. P.; Dafflon, B.; Hubbard, S. S.; Bisht, G.; Peterson, J.; Ulrich, C.; Romanovsky, V. E.; Kneafsey, T. J.; Wu, Y.

2015-12-01

Quantitative characterization of the soil surface-subsurface hydrological and thermal processes is essential as they are primary factors that control the biogeochemical processes, ecological landscapes and greenhouse gas fluxes. In the Artic region, the surface-subsurface hydrological and thermal regimes co-interact and are both largely influenced by soil texture and soil organic content. In this study, we present a coupled inversion scheme that jointly inverts hydrological, thermal and geophysical data to estimate the vertical profiles of clay, sand and organic contents. Within this inversion scheme, the Community Land Model (CLM4.5) serves as a forward model to simulate the land-surface energy balance and subsurface hydrological-thermal processes. Soil electrical conductivity (from electrical resistivity tomography), temperature and water content are linked together via petrophysical and geophysical models. Particularly, the inversion scheme accounts for the influences of the soil organic and mineral content on both of the hydrological-thermal dynamics and the petrophysical relationship. We applied the inversion scheme to the Next Generation Ecosystem Experiments (NGEE) intensive site in Barrow, AK, which is characterized by polygonal-shaped arctic tundra. The monitoring system autonomously provides a suite of above-ground measurements (e.g., precipitation, air temperature, wind speed, short-long wave radiation, canopy greenness and eddy covariance) as well as below-ground measurements (soil moisture, soil temperature, thaw layer thickness, snow thickness and soil electrical conductivity), which complement other periodic, manually collected measurements. The preliminary results indicate that the model can well reproduce the spatiotemporal dynamics of the soil temperature, and therefore, accurately predict the active layer thickness. The hydrological and thermal dynamics are closely linked to the polygon types and polygon features. The results also enable the

Impacts of Ambient and Ablation Plasmas on Short- and Ultrashort-Pulse Laser Processing of Surfaces

Directory of Open Access Journals (Sweden)

Nadezhda M. Bulgakova

2014-12-01

Full Text Available In spite of the fact that more than five decades have passed since the invention of laser, some topics of laser-matter interaction still remain incompletely studied. One of such topics is plasma impact on the overall phenomenon of the interaction and its particular features, including influence of the laser-excited plasma re-radiation, back flux of energetic plasma species, and massive material redeposition, on the surface quality and processing efficiency. In this paper, we analyze different plasma aspects, which go beyond a simple consideration of the well-known effect of plasma shielding of laser radiation. The following effects are considered: ambient gas ionization above the target on material processing with formation of a “plasma pipe”; back heating of the target by both laser-driven ambient and ablation plasmas through conductive and radiative heat transfer; plasma chemical effects on surface processing including microstructure growth on liquid metals; complicated dynamics of the ablation plasma flow interacting with an ambient gas that can result in substantial redeposition of material around the ablation spot. Together with a review summarizing our main to-date achievements and outlining research directions, we present new results underlining importance of laser plasma dynamics and photoionization of the gas environment upon laser processing of materials.

Ti and Zr surfaces studied by molecular dynamics

International Nuclear Information System (INIS)

Pascuet, Maria I.; Passianot, Roberto C.; Monti, Ana M.

2003-01-01

The interaction between point defects technique and the (0001), (1-210), (10-10) surfaces in Ti and Zr is studied by the molecular dynamics technique. Both of metals are in the hexagonal structure and within a temperature range of 100 to 900 K. The atomic interactions are modeled by EAM-type many-body potentials, that were used previously in static simulations. New migration mechanisms are unraveled and others are verified with respect to those already proposed in the static studies. Also included is an analysis of the vacancy stability in the sub-surface layers of the prismatic surfaces. (author)

Dynamic Impacts of Water Droplets onto Icephobic Soft Surfaces at High Weber Numbers

Science.gov (United States)

Ma, Liqun; Liu, Yang; Hu, Hui; Wang, Wei; Kota, Arun

2017-11-01

An experimental investigation was performed to examine the effects of the stiffness of icephobic soft PDMS materials on the impact dynamics of water drops at high weber numbers pertinent to aircraft icing phenomena. The experimental study was performed in the Icing Research Tunnel available at Iowa State University (ISU-IRT). During the experiments, both the shear modulus of the soft PDMS surface and the Weber numbers of the impinging water droplets are controlled for the comparative study. While the shear modulus of the soft PDMS surface was changed by tuning the recipes to make the PDMS materials, the Weber number of the impinging water droplets was altered by adjusting the airflow speed in the wind tunnel. A suite of advanced flow diagnostic techniques, which include high-speed photographic imaging, digital image projection (DIP), and infrared (IR) imaging thermometry, were used to quantify the transient behavior of water droplet impingement, unsteady heat transfer and dynamic ice accreting process over the icephobic soft airfoil surfaces. The findings derived from the icing physics studies can be used to improve current icing accretion models for more accurate prediction of ice formation and accretion on aircraft wings and to develop effective anti-/deicing strategies for safer and more efficient operation of aircraft in cold weather.

Carrier dynamics and surface vibration-assisted Auger recombination in porous silicon

Science.gov (United States)

Zakar, Ammar; Wu, Rihan; Chekulaev, Dimitri; Zerova, Vera; He, Wei; Canham, Leigh; Kaplan, Andrey

2018-04-01

Excitation and recombination dynamics of the photoexcited charge carriers in porous silicon membranes were studied using a femtosecond pump-probe technique. Near-infrared pulses (800 nm, 60 fs) were used for the pump while, for the probe, we employed different wavelengths in the range between 3.4 and 5 μ m covering the medium wavelength infrared range. The data acquired in these experiments consist of simultaneous measurements of the transmittance and reflectance as a function of the delay time between the pump and probe for different pump fluences and probe wavelengths. To evaluate the results, we developed an optical model based on the two-dimensional Maxwell-Garnett formula, incorporating the free-carrier Drude contribution and nonuniformity of the excitation by the Wentzel-Kramers-Brillouin model. This model allowed the retrieval of information about the carrier density as a function of the pump fluence, time, and wavelength. The carrier density data were analyzed to reveal that the recombination dynamics is governed by Shockley-Read-Hall and Auger processes, whereas the diffusion has an insignificant contribution. We show that, in porous silicon samples, the Auger recombination process is greatly enhanced at the wavelength corresponding to the infrared-active vibrational modes of the molecular impurities on the surface of the pores. This observation of surface-vibration-assisted Auger recombination is not only for porous silicon in particular, but for low-dimension and bulk semiconductors in general. We estimate the time constants of Shockley-Read-Hall and Auger processes, and demonstrate their wavelength dependence for the excited carrier density in the range of 1018-10191 /cm3 . We demonstrate that both processes are enhanced by up to three orders of magnitude with respect to the bulk counterpart. In addition, we provide a plethora of the physical parameters evaluated from the experimental data, such as the dielectric function and its dependence on the

Biofilm attachment reduction on bioinspired, dynamic, micro-wrinkling surfaces

International Nuclear Information System (INIS)

Epstein, Alexander K; Hong, Donggyoon; Kim, Philseok; Aizenberg, Joanna

2013-01-01

Most bacteria live in multicellular communities known as biofilms that are adherent to surfaces in our environment, from sea beds to plumbing systems. Biofilms are often associated with clinical infections, nosocomial deaths and industrial damage such as bio-corrosion and clogging of pipes. As mature biofilms are extremely challenging to eradicate once formed, prevention is advantageous over treatment. However, conventional surface chemistry strategies are either generally transient, due to chemical masking, or toxic, as in the case of leaching marine antifouling paints. Inspired by the nonfouling skins of echinoderms and other marine organisms, which possess highly dynamic surface structures that mechanically frustrate bio-attachment, we have developed and tested a synthetic platform based on both uniaxial mechanical strain and buckling-induced elastomer microtopography. Bacterial biofilm attachment to the dynamic substrates was studied under an array of parameters, including strain amplitude and timescale (1–100 mm s −1 ), surface wrinkle length scale, bacterial species and cell geometry, and growth time. The optimal conditions for achieving up to ∼ 80% Pseudomonas aeruginosa biofilm reduction after 24 h growth and ∼ 60% reduction after 48 h were combinatorially elucidated to occur at 20% strain amplitude, a timescale of less than ∼ 5 min between strain cycles and a topography length scale corresponding to the cell dimension of ∼ 1 μm. Divergent effects on the attachment of P. aeruginosa, Staphylococcus aureus and Escherichia coli biofilms showed that the dynamic substrate also provides a new means of species-specific biofilm inhibition, or inversely, selection for a desired type of bacteria, without reliance on any toxic or transient surface chemical treatments. (paper)

Biofilm attachment reduction on bioinspired, dynamic, micro-wrinkling surfaces

Science.gov (United States)

Epstein, Alexander K.; Hong, Donggyoon; Kim, Philseok; Aizenberg, Joanna

2013-09-01

Most bacteria live in multicellular communities known as biofilms that are adherent to surfaces in our environment, from sea beds to plumbing systems. Biofilms are often associated with clinical infections, nosocomial deaths and industrial damage such as bio-corrosion and clogging of pipes. As mature biofilms are extremely challenging to eradicate once formed, prevention is advantageous over treatment. However, conventional surface chemistry strategies are either generally transient, due to chemical masking, or toxic, as in the case of leaching marine antifouling paints. Inspired by the nonfouling skins of echinoderms and other marine organisms, which possess highly dynamic surface structures that mechanically frustrate bio-attachment, we have developed and tested a synthetic platform based on both uniaxial mechanical strain and buckling-induced elastomer microtopography. Bacterial biofilm attachment to the dynamic substrates was studied under an array of parameters, including strain amplitude and timescale (1-100 mm s-1), surface wrinkle length scale, bacterial species and cell geometry, and growth time. The optimal conditions for achieving up to ˜ 80% Pseudomonas aeruginosa biofilm reduction after 24 h growth and ˜ 60% reduction after 48 h were combinatorially elucidated to occur at 20% strain amplitude, a timescale of less than ˜ 5 min between strain cycles and a topography length scale corresponding to the cell dimension of ˜ 1 μm. Divergent effects on the attachment of P. aeruginosa, Staphylococcus aureus and Escherichia coli biofilms showed that the dynamic substrate also provides a new means of species-specific biofilm inhibition, or inversely, selection for a desired type of bacteria, without reliance on any toxic or transient surface chemical treatments.

Information Processing Capacity of Dynamical Systems

Science.gov (United States)

Dambre, Joni; Verstraeten, David; Schrauwen, Benjamin; Massar, Serge

2012-07-01

Many dynamical systems, both natural and artificial, are stimulated by time dependent external signals, somehow processing the information contained therein. We demonstrate how to quantify the different modes in which information can be processed by such systems and combine them to define the computational capacity of a dynamical system. This is bounded by the number of linearly independent state variables of the dynamical system, equaling it if the system obeys the fading memory condition. It can be interpreted as the total number of linearly independent functions of its stimuli the system can compute. Our theory combines concepts from machine learning (reservoir computing), system modeling, stochastic processes, and functional analysis. We illustrate our theory by numerical simulations for the logistic map, a recurrent neural network, and a two-dimensional reaction diffusion system, uncovering universal trade-offs between the non-linearity of the computation and the system's short-term memory.

Information Processing Capacity of Dynamical Systems

Science.gov (United States)

Dambre, Joni; Verstraeten, David; Schrauwen, Benjamin; Massar, Serge

2012-01-01

Many dynamical systems, both natural and artificial, are stimulated by time dependent external signals, somehow processing the information contained therein. We demonstrate how to quantify the different modes in which information can be processed by such systems and combine them to define the computational capacity of a dynamical system. This is bounded by the number of linearly independent state variables of the dynamical system, equaling it if the system obeys the fading memory condition. It can be interpreted as the total number of linearly independent functions of its stimuli the system can compute. Our theory combines concepts from machine learning (reservoir computing), system modeling, stochastic processes, and functional analysis. We illustrate our theory by numerical simulations for the logistic map, a recurrent neural network, and a two-dimensional reaction diffusion system, uncovering universal trade-offs between the non-linearity of the computation and the system's short-term memory. PMID:22816038

Inferring Ice Thickness from a Glacier Dynamics Model and Multiple Surface Datasets.

Science.gov (United States)

Guan, Y.; Haran, M.; Pollard, D.

2017-12-01

The future behavior of the West Antarctic Ice Sheet (WAIS) may have a major impact on future climate. For instance, ice sheet melt may contribute significantly to global sea level rise. Understanding the current state of WAIS is therefore of great interest. WAIS is drained by fast-flowing glaciers which are major contributors to ice loss. Hence, understanding the stability and dynamics of glaciers is critical for predicting the future of the ice sheet. Glacier dynamics are driven by the interplay between the topography, temperature and basal conditions beneath the ice. A glacier dynamics model describes the interactions between these processes. We develop a hierarchical Bayesian model that integrates multiple ice sheet surface data sets with a glacier dynamics model. Our approach allows us to (1) infer important parameters describing the glacier dynamics, (2) learn about ice sheet thickness, and (3) account for errors in the observations and the model. Because we have relatively dense and accurate ice thickness data from the Thwaites Glacier in West Antarctica, we use these data to validate the proposed approach. The long-term goal of this work is to have a general model that may be used to study multiple glaciers in the Antarctic.

Increased Wear Resistance of Surfaces of Rotation Bearings Methods Strengthening-Smoothing Processing

Directory of Open Access Journals (Sweden)

A.A. Tkachuk

2016-05-01

Full Text Available Trends of modern engineering put forward higher requirements for quality bearings. This is especially true on production of bearings for special purposes with high speeds of rotation and resource. Much more opportunities in the technology management quality surface layers appear in the application of smoothing-strengthening methods, based on superficial plastic deformation. Working models of cutting lathes, grinders and tool smoothing sequence revealed the formation of operational parameters in the technological cycle of roller rings. The model of the dynamics of elastic deformation of the work piece tool helps identify actions radial force in the contact “surface – indenter.” Using mathematical modelling resolved a number of issues relevant process.

In-process, non-destructive, dynamic testing of high-speed polymer composite rotors

Science.gov (United States)

Kuschmierz, Robert; Filippatos, Angelos; Günther, Philipp; Langkamp, Albert; Hufenbach, Werner; Czarske, Jürgen; Fischer, Andreas

2015-03-01

Polymer composite rotors are lightweight and offer great perspectives in high-speed applications such as turbo machinery. Currently, novel rotor structures and materials are investigated for the purpose of increasing machine efficiency and lifetime, as well as allowing for higher dynamic loads. However, due to the complexity of the composite materials an in-process measurement system is required. This allows for monitoring the evolution of damages under dynamic loads, for testing and predicting the structural integrity of composite rotors in process. In rotor design, it can be used for calibrating and improving models, simulating the dynamic behaviour of polymer composite rotors. The measurement system is to work non-invasive, offer micron uncertainty, as well as a high measurement rate of several tens of kHz. Furthermore, it must be applicable at high surface speeds and under technical vacuum. In order to fulfil these demands a novel laser distance measurement system was developed. It provides the angle resolved measurement of the biaxial deformation of a fibre-reinforced polymer composite rotor with micron uncertainty at surface speeds of more than 300 m/s. Furthermore, a simulation procedure combining a finite element model and a damage mechanics model is applied. A comparison of the measured data and the numerically calculated data is performed to validate the simulation towards rotor expansion. This validating procedure can be used for a model calibration in the future. The simulation procedure could be used to investigate different damage-test cases of the rotor, in order to define its structural behaviour without further experiments.

Dynamic bioactive stimuli-responsive polymeric surfaces

Science.gov (United States)

Pearson, Heather Marie

This dissertation focuses on the design, synthesis, and development of antimicrobial and anticoagulant surfaces of polyethylene (PE), polypropylene (PP), and poly(tetrafluoroethylene) (PTFE) polymers. Aliphatic polymeric surfaces of PE and PP polymers functionalized using click chemistry reactions by the attachment of --COOH groups via microwave plasma reactions followed by functionalization with alkyne moieties. Azide containing ampicillin (AMP) was synthesized and subsequently clicked into the alkyne prepared PE and PP surfaces. Compared to non-functionalized PP and PE surfaces, the AMP clicked surfaces exhibited substantially enhanced antimicrobial activity against Staphylococcus aureus bacteria. To expand the biocompatibility of polymeric surface anticoagulant attributes, PE and PTFE surfaces were functionalized with pH-responsive poly(2-vinyl pyridine) (P2VP) and poly(acrylic acid) (PAA) polyelectrolyte tethers terminated with NH2 and COOH groups. The goal of these studies was to develop switchable stimuli-responsive polymeric surfaces that interact with biological environments and display simultaneous antimicrobial and anticoagulant properties. Antimicrobial AMP was covalently attached to --COOH terminal ends of protected PAA, while anticoagulant heparin (HEP) was attached to terminal --NH2 groups of P2VP. When pH 5.5, they collapse while the PAA segments extend. Such surfaces, when exposed to Staphylococcus aureus, inhibit bacterial growth due to the presence of AMP, as well as are effective anticoagulants due to the presence of covalently attached HEP. Comparison of these "dynamic" pH responsive surfaces with "static" surfaces terminated with AMP entities show significant enhancement of longevity and surface activity against microbial film formation. The last portion of this dissertation focuses on the covalent attachment of living T1 and Φ11 bacteriophages (phages) on PE and PTFE surface. This was accomplished by carbodiimide coupling between --COOH

A dynamic balanced scorecard for identification internal process factor

Directory of Open Access Journals (Sweden)

Javad sofiyabadi

2012-08-01

Full Text Available We present a dynamic balanced score card (BSC to investigate the strategic internal process management factors. The proposed dynamic BSC emphasizes on internal processes aspect, and using VIKOR and Shannon Entropy, determinants the internal processes, process management and improvement and all important factors are ranked. The current study first introduces dynamic BSC and examines effective factors on the process. The proposed model focuses on internal processes perspective of BSC and determines importance degree of each factor is used using VIKOR decision-making techniques.

Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.

Science.gov (United States)

Mones, Letif; Bernstein, Noam; Csányi, Gábor

2016-10-11

Practical free energy reconstruction algorithms involve three separate tasks: biasing, measuring some observable, and finally reconstructing the free energy surface from those measurements. In more than one dimension, adaptive schemes make it possible to explore only relatively low lying regions of the landscape by progressively building up the bias toward the negative of the free energy surface so that free energy barriers are eliminated. Most schemes use the final bias as their best estimate of the free energy surface. We show that large gains in computational efficiency, as measured by the reduction of time to solution, can be obtained by separating the bias used for dynamics from the final free energy reconstruction itself. We find that biasing with metadynamics, measuring a free energy gradient estimator, and reconstructing using Gaussian process regression can give an order of magnitude reduction in computational cost.

Computer Modelling of Dynamic Processes

Directory of Open Access Journals (Sweden)

B. Rybakin

2000-10-01

Full Text Available Results of numerical modeling of dynamic problems are summed in the article up. These problems are characteristic for various areas of human activity, in particular for problem solving in ecology. The following problems are considered in the present work: computer modeling of dynamic effects on elastic-plastic bodies, calculation and determination of performances of gas streams in gas cleaning equipment, modeling of biogas formation processes.

Making waves: Kinetic processes controlling surface evolution during low energy ion sputtering

International Nuclear Information System (INIS)

Chan, W.L.; Chason, Eric

2007-01-01

When collimated beams of low energy ions are used to bombard materials, the surface often develops a periodic pattern or ''ripple'' structure. Different types of patterns are observed to develop under different conditions, with characteristic features that depend on the substrate material, the ion beam parameters, and the processing conditions. Because the patterns develop spontaneously, without applying any external mask or template, their formation is the expression of a dynamic balance among fundamental surface kinetic processes, e.g., erosion of material from the surface, ion-induced defect creation, and defect-mediated evolution of the surface morphology. In recent years, a comprehensive picture of the different kinetic mechanisms that control the different types of patterns that form has begun to emerge. In this article, we provide a review of different mechanisms that have been proposed and how they fit together in terms of the kinetic regimes in which they dominate. These are grouped into regions of behavior dominated by the directionality of the ion beam, the crystallinity of the surface, the barriers to surface roughening, and nonlinear effects. In sections devoted to each type of behavior, we relate experimental observations of patterning in these regimes to predictions of continuum models and to computer simulations. A comparison between theory and experiment is used to highlight strengths and weaknesses in our understanding. We also discuss the patterning behavior that falls outside the scope of the current understanding and opportunities for advancement

Forest succession and climate change: Coupling land-surface processes and ecological dynamics

International Nuclear Information System (INIS)

Martin, P.

1990-01-01

Growing evidence supports the hypothesis that humans are in the process of inadvertently modifying the Earth's climate by increasing the atmospheric concentrations of carbon dioxide and other radiatively active trace gas. The present man-induced climate change, often referred to as the greenhouse effect, is different from natural changes because of its unprecedented pace and the incomplete knowledge of its consequences. As some scientists put it, humanity is performing on itself a 'global experiment' which may entail a number of surprises. The potential changes in the behavior of atmosphere/biosphere interactions are of particular importance. Such changes could affect atmospheric dynamics, the local and regional hydrology, the global bio-geochemistry, and therefore, human societies. Five distinct aspects of climate/vegetation interactions are examined. First, the climatically and physiologically mediated impacts of increases in the concentration of carbon dioxide on the evaporation from agricultural crops, grassland, and forests are investigated using the Penman-Monteith combination equation. Second, the degree of coupling between the vegetation and the atmosphere, as defined by Jarvis and McNaughton, is reexamined taking radiative losses from the vegetation to the atmosphere into account. Third, the effects of changes in the mean vs. the variance of climatic variables are investigated using a modified version of the forest dynamics model developed by Pastor and Post, LINK-AGES. Fourth, using the same model, changes in the production of non-methane hydrocarbons are estimated as climate and/or vegetation change. Finally, the main focus is on the response of forests to climatic changes using a model treating the physics of energy and water exchange in detail

Dynamic Eigenvalue Problem of Concrete Slab Road Surface

Science.gov (United States)

Pawlak, Urszula; Szczecina, Michał

2017-10-01

The paper presents an analysis of the dynamic eigenvalue problem of concrete slab road surface. A sample concrete slab was modelled using Autodesk Robot Structural Analysis software and calculated with Finite Element Method. The slab was set on a one-parameter elastic subsoil, for which the modulus of elasticity was separately calculated. The eigen frequencies and eigenvectors (as maximal vertical nodal displacements) were presented. On the basis of the results of calculations, some basic recommendations for designers of concrete road surfaces were offered.

Dynamically triangulated surfaces - some analytical results

International Nuclear Information System (INIS)

Kostov, I.K.

1987-01-01

We give a brief review of the analytical results concerning the model of dynamically triangulated surfaces. We will discuss the possible types of critical behaviour (depending on the dimension D of the embedding space) and the exact solutions obtained for D=0 and D=-2. The latter are important as a check of the Monte Carlo simulations applyed to study the model in more physical dimensions. They give also some general insight of its critical properties

Structure, biomimetics, and fluid dynamics of fish skin surfaces*

Science.gov (United States)

Lauder, George V.; Wainwright, Dylan K.; Domel, August G.; Weaver, James C.; Wen, Li; Bertoldi, Katia

2016-10-01

The interface between the fluid environment and the surface of the body in swimming fishes is critical for both physiological and hydrodynamic functions. The skin surface in most species of fishes is covered with bony scales or toothlike denticles (in sharks). Despite the apparent importance of fish surfaces for understanding aquatic locomotion and near-surface boundary layer flows, relatively little attention has been paid to either the nature of surface textures in fishes or possible hydrodynamic effects of variation in roughness around the body surface within an individual and among species. Fish surfaces are remarkably diverse and in many bony fishes scales can have an intricate surface texture with projections, ridges, and comblike extensions. Shark denticles (or scales) are toothlike and project out of the skin to form a complexly textured surface that interacts with free-stream flow. Manufacturing biomimetic foils with fishlike surfaces allows hydrodynamic testing and we emphasize here the importance of dynamic test conditions where the effect of surface textures is assessed under conditions of self-propulsion. We show that simple two-dimensional foils with patterned cuts do not perform as well as a smooth control surface, but that biomimetic shark skin foils can swim at higher self-propelled speeds than smooth controls. When the arrangement of denticles on the foil surface is altered, we find that a staggered-overlapped pattern outperforms other arrangements. Flexible foils made of real shark skin outperform sanded controls when foils are moved with a biologically realistic motion program. We suggest that focus on the mechanisms of drag reduction by fish surfaces has been too limiting and an additional role of fish surface textures may be to alter leading edge vortices and flow patterns on moving surfaces in a way that enhances thrust. Analysis of water flow over an artificial shark skin foil under both static and dynamic conditions shows that a shear layer

Dynamic process management for engineering environments

NARCIS (Netherlands)

Mentink, R.J.; van Houten, Frederikus J.A.M.; Kals, H.J.J.

2003-01-01

The research presented in this paper proposes a concept for dynamic process management as part of an integrated approach to engineering process support. The theory of information management is the starting point for the development of a process management system based on evolution of information

Atomic probes of surface structure and dynamics

International Nuclear Information System (INIS)

Heller, E.J.; Jonsson, H.

1992-01-01

The following were studied: New semiclassical method for scattering calculations, He atom scattering from defective Pt surfaces, He atom scattering from Xe overlayers, thermal dissociation of H 2 on Cu(110), spin flip scattering of atoms from surfaces, and Car-Parrinello simulations of surface processes

Spatiotemporal neural network dynamics for the processing of dynamic facial expressions

Science.gov (United States)

Sato, Wataru; Kochiyama, Takanori; Uono, Shota

2015-01-01

The dynamic facial expressions of emotion automatically elicit multifaceted psychological activities; however, the temporal profiles and dynamic interaction patterns of brain activities remain unknown. We investigated these issues using magnetoencephalography. Participants passively observed dynamic facial expressions of fear and happiness, or dynamic mosaics. Source-reconstruction analyses utilizing functional magnetic-resonance imaging data revealed higher activation in broad regions of the bilateral occipital and temporal cortices in response to dynamic facial expressions than in response to dynamic mosaics at 150–200 ms and some later time points. The right inferior frontal gyrus exhibited higher activity for dynamic faces versus mosaics at 300–350 ms. Dynamic causal-modeling analyses revealed that dynamic faces activated the dual visual routes and visual–motor route. Superior influences of feedforward and feedback connections were identified before and after 200 ms, respectively. These results indicate that hierarchical, bidirectional neural network dynamics within a few hundred milliseconds implement the processing of dynamic facial expressions. PMID:26206708

Spatiotemporal neural network dynamics for the processing of dynamic facial expressions.

Science.gov (United States)

Sato, Wataru; Kochiyama, Takanori; Uono, Shota

2015-07-24

The dynamic facial expressions of emotion automatically elicit multifaceted psychological activities; however, the temporal profiles and dynamic interaction patterns of brain activities remain unknown. We investigated these issues using magnetoencephalography. Participants passively observed dynamic facial expressions of fear and happiness, or dynamic mosaics. Source-reconstruction analyses utilizing functional magnetic-resonance imaging data revealed higher activation in broad regions of the bilateral occipital and temporal cortices in response to dynamic facial expressions than in response to dynamic mosaics at 150-200 ms and some later time points. The right inferior frontal gyrus exhibited higher activity for dynamic faces versus mosaics at 300-350 ms. Dynamic causal-modeling analyses revealed that dynamic faces activated the dual visual routes and visual-motor route. Superior influences of feedforward and feedback connections were identified before and after 200 ms, respectively. These results indicate that hierarchical, bidirectional neural network dynamics within a few hundred milliseconds implement the processing of dynamic facial expressions.

Initial stages of Pt(111) electrooxidation: dynamic and structural studies by surface X-ray diffraction

International Nuclear Information System (INIS)

Drnec, Jakub; Ruge, Martin; Reikowski, Finn; Rahn, Björn; Carlà, Francesco; Felici, Roberto; Stettner, Jochim; Magnussen, Olaf M.; Harrington, David A.

2017-01-01

In-situ surface X-ray diffraction is used to characterize the surface oxides on a Pt(111) surface in 0.1 M HClO 4 . Detailed analysis at two potentials confirms that the surface restructuring in the initial oxidation stages is consistent with a place exchange process between Pt and O atoms, and the exchanged Pt atoms are located above their original positions in the Pt(111) lattice. The (1,1,1.5) reflection is used to dynamically study the surface during cyclic voltammetry. The restructuring associated with the place exchange initiates with the CV peak at 1.05 V, even though multiple cycles to 1.17 V lead to no changes in the CV. The restructuring is reversible below a critical coverage of place exchanged Pt atoms, which we estimate to be between 0.07 and 0.15 ML. Extensive cycling to potentials higher or equal to 1.17 V leads to progressive disordering of the surface.

Computer processing of dynamic scintigraphic studies

International Nuclear Information System (INIS)

Ullmann, V.

1985-01-01

The methods are discussed of the computer processing of dynamic scintigraphic studies which were developed, studied or implemented by the authors within research task no. 30-02-03 in nuclear medicine within the five year plan 1981 to 85. This was mainly the method of computer processing radionuclide angiography, phase radioventriculography, regional lung ventilation, dynamic sequential scintigraphy of kidneys and radionuclide uroflowmetry. The problems are discussed of the automatic definition of fields of interest, the methodology of absolute volumes of the heart chamber in radionuclide cardiology, the design and uses are described of the multipurpose dynamic phantom of heart activity for radionuclide angiocardiography and ventriculography developed within the said research task. All methods are documented with many figures showing typical clinical (normal and pathological) and phantom measurements. (V.U.)

Condensation and Wetting Dynamics on Micro/Nano-Structured Surfaces

Science.gov (United States)

Olceroglu, Emre

-condensable gases (NCGs), a novel characterization technique has been developed based on image tracking of droplet growth rates. The full-field dynamic characterization of superhydrophobic surfaces during condensation has been achieved using high-speed microscopy coupled with image-processing algorithms. This method is able to resolve heat fluxes as low as 20 W/m 2 and heat transfer coefficients of up to 1000 kW/m2, across an array of 1000's of microscale droplets simultaneously. Nanostructured surfaces with mixed wettability have been used to demonstrate delayed flooding during superhydrophobic condensation. These surfaces have been optimized and characterized using optical and electron microscopy, leading to the observation of self-organizing microscale droplets. The self-organization of small droplets effectively delays the onset of surface flooding, allowing the superhydrophobic surfaces to operate at higher supersaturations. Additionally, hierarchical surfaces have been fabricated and characterized showing enhanced droplet growth rates as compared to existing models. This enhancement has been shown to be derived from the presence of small feeder droplets nucleating within the microscale unit cells of the hierarchical surfaces. Based on the experimental observations, a mechanistic model for growth rates has been developed for superhydrophobic hierarchical surfaces. While superhydrophobic surfaces exhibit high heat transfer rates they are inherently unstable due to the necessity to maintain a non-wetted state in a condensing environment. As an alternative condensation surface, a novel design is introduced here using ambiphilic structures to promote the formation of a thin continuous liquid film across the surface which can still provide the benefits of superhydrophobic condensation. Preliminary results show that the ambiphilic structures restrain the film thickness, thus maintaining a low thermal resistance while simultaneously maximizing the liquid-vapor interface available for

Quantitative Modeling of Earth Surface Processes

Science.gov (United States)

Pelletier, Jon D.

This textbook describes some of the most effective and straightforward quantitative techniques for modeling Earth surface processes. By emphasizing a core set of equations and solution techniques, the book presents state-of-the-art models currently employed in Earth surface process research, as well as a set of simple but practical research tools. Detailed case studies demonstrate application of the methods to a wide variety of processes including hillslope, fluvial, aeolian, glacial, tectonic, and climatic systems. Exercises at the end of each chapter begin with simple calculations and then progress to more sophisticated problems that require computer programming. All the necessary computer codes are available online at www.cambridge.org/9780521855976. Assuming some knowledge of calculus and basic programming experience, this quantitative textbook is designed for advanced geomorphology courses and as a reference book for professional researchers in Earth and planetary science looking for a quantitative approach to Earth surface processes. More details...

Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.

Science.gov (United States)

Röhr, Merle I S; Petersen, Jens; Wohlgemuth, Matthias; Bonačić-Koutecký, Vlasta; Mitrić, Roland

2013-05-10

We wish to present the application of our field-induced surface-hopping (FISH) method to simulate nonlinear absorption dynamics induced by strong nonresonant laser fields. We provide a systematic comparison of the FISH approach with exact quantum dynamics simulations on a multistate model system and demonstrate that FISH allows for accurate simulations of nonlinear excitation processes including multiphoton electronic transitions. In particular, two different approaches for simulating two-photon transitions are compared. The first approach is essentially exact and involves the solution of the time-dependent Schrödinger equation in an extended manifold of excited states, while in the second one only transiently populated nonessential states are replaced by an effective quadratic coupling term, and dynamics is performed in a considerably smaller manifold of states. We illustrate the applicability of our method to complex molecular systems by simulating the linear and nonlinear laser-driven dynamics in zinc (Zn) porphyrin in the gas phase and in water. For this purpose, the FISH approach is connected with the quantum mechanical-molecular mechanical approach (QM/MM) which is generally applicable to large classes of complex systems. Our findings that multiphoton absorption and dynamics increase the population of higher excited states of Zn porphyrin in the nonlinear regime, in particular in solution, provides a means for manipulating excited-state properties, such as transient absorption dynamics and electronic relaxation. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Toward understanding dynamic annealing processes in irradiated ceramics

Energy Technology Data Exchange (ETDEWEB)

Myers, Michael Thomas [Texas A & M Univ., College Station, TX (United States)

2013-05-01

High energy particle irradiation inevitably generates defects in solids. The ballistic formation and thermalization of the defect creation process occur rapidly, and are believed to be reasonably well understood. However, knowledge of the evolution of defects after damage cascade thermalization, referred to as dynamic annealing, is quite limited. Unraveling the mechanisms associated with dynamic annealing is crucial since such processes play an important role in the formation of stable postirradiation disorder in ion-beam-processing of semiconductors, and determines the “radiation tolerance” of many nuclear materials. The purpose of this dissertation is to further our understanding of the processes involved in dynamic annealing. In order to achieve this, two main tasks are undertaken.

The Intrinsic Dynamics of Psychological Process

NARCIS (Netherlands)

Vallacher, Robin R.; van Geert, Paul; Nowak, Andrzej

2015-01-01

Psychological processes unfold on various timescales in accord with internally generated patterns. The intrinsic dynamism of psychological process is difficult to investigate using traditional methods emphasizing cause–effect relations, however, and therefore is rarely incorporated into social

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

KAUST Repository

Pump, Eva; Viger-Gravel, Jasmine; Abou-Hamad, Edy; Samantaray, Manoja; Hamzaoui, Bilel; Gurinov, Andrei; Anjum, Dalaver H.; Gajan, David; Lesage, Anne; Bendjeriou-Sedjerari, Anissa; Emsley, Lyndon; Basset, Jean-Marie

2016-01-01

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

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

KAUST Repository

Pump, Eva

2016-08-15

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

Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

Science.gov (United States)

Lu, Jianfeng; Zhou, Zhennan

2018-02-01

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer and thus connects the surface hopping approach to the mean-field path-integral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path-integral molecular dynamics with surface hopping.

Gestalten of today: early processing of visual contours and surfaces.

Science.gov (United States)

Kovács, I

1996-12-01

While much is known about the specialized, parallel processing streams of low-level vision that extract primary visual cues, there is only limited knowledge about the dynamic interactions between them. How are the fragments, caught by local analyzers, assembled together to provide us with a unified percept? How are local discontinuities in texture, motion or depth evaluated with respect to object boundaries and surface properties? These questions are presented within the framework of orientation-specific spatial interactions of early vision. Key observations of psychophysics, anatomy and neurophysiology on interactions of various spatial and temporal ranges are reviewed. Aspects of the functional architecture and possible neural substrates of local orientation-specific interactions are discussed, underlining their role in the integration of information across the visual field, and particularly in contour integration. Examples are provided demonstrating that global context, such as contour closure and figure-ground assignment, affects these local interactions. It is illustrated that figure-ground assignment is realized early in visual processing, and that the pattern of early interactions also brings about an effective and sparse coding of visual shape. Finally, it is concluded that the underlying functional architecture is not only dynamic and context dependent, but the pattern of connectivity depends as much on past experience as on actual stimulation.

Generated dynamics of Markov and quantum processes

CERN Document Server

Janßen, Martin

2016-01-01

This book presents Markov and quantum processes as two sides of a coin called generated stochastic processes. It deals with quantum processes as reversible stochastic processes generated by one-step unitary operators, while Markov processes are irreversible stochastic processes generated by one-step stochastic operators. The characteristic feature of quantum processes are oscillations, interference, lots of stationary states in bounded systems and possible asymptotic stationary scattering states in open systems, while the characteristic feature of Markov processes are relaxations to a single stationary state. Quantum processes apply to systems where all variables, that control reversibility, are taken as relevant variables, while Markov processes emerge when some of those variables cannot be followed and are thus irrelevant for the dynamic description. Their absence renders the dynamic irreversible. A further aim is to demonstrate that almost any subdiscipline of theoretical physics can conceptually be put in...

Information governance in dynamic networked business process management

NARCIS (Netherlands)

Rasouli, M.; Eshuis, H.; Grefen, P.W.P.J.; Trienekens, J.J.M.; Kusters, R.J.

2016-01-01

Competition in today’s globalized markets forces organizations to collaborate within dynamic business networks to provide mass-customized integrated solutions for customers. The collaboration within dynamic business networks necessitates forming dynamic networked business processes (DNBPs).

Structure and reactivity of heterogeneous surfaces and study of the geometry of surface complexes. Progress report, January 1, 1984-December 31, 1984

International Nuclear Information System (INIS)

Landman, U.

1984-01-01

Since the beginning of this project, our group has been involved in theoretical studies of surface phenomena and processes, aimed toward increasing our understanding of fundamental processes which govern the properties of material surfaces. Our studies cover a wide spectrum of surface phenomena: surface reactivity, surface crystallography, electronic and vibrational structure, dynamical processes, phase transformations and phase change, the properties of interfaces and investigations of material processing and novel materials preparation techniques. In these investigations we develop and employ analytical and novel numerical, simulation, methods for the study of complex surface phenomena. Our recent surface molecular dynamics studies and simulations of laser annealing phenomena opened new avenues for the investigation of the microscopic dynamics and evolution of equilibrium and non-equilibrium processes at surfaces and interfaces. Our current studies of metallic glasses using a new langrangian formulation which includes all components of the total energy (density dependent electron gas, single particle and pair interactions) of the system, represents a novel approach for theoretical studies of this important class of systems

Features of static and dynamic friction profiles in one and two dimensions on polymer and atomically flat surfaces using atomic force microscopy

International Nuclear Information System (INIS)

Watson, G S; Watson, J A

2008-01-01

In this paper we correlate the Atomic Force Microscope probe movement with surface location while scanning in the imaging and Force versus distance modes. Static and dynamic stick-slip processes are described on a scale of nanometres to microns on a range of samples. We demonstrate the limits and range of the tip apex being fixed laterally in the force versus distance mode and static friction slope dependence on probe parameters. Micron scale static and dynamic friction can be used to purposefully manipulate soft surfaces to produce well defined frictional gradients

Simulating the influence of snow surface processes on soil moisture dynamics and streamflow generation in an alpine catchment

Directory of Open Access Journals (Sweden)

N. Wever

2017-08-01

surface simulations exists and that the runoff dynamics are controlled by only a shallow soil layer. Runoff coefficients (i.e. ratio of rainfall over discharge based on measurements for high rainfall and snowmelt events were found to be dependent on the simulated initial soil moisture state at the onset of an event, further illustrating the important role of soil moisture for the hydrological processes in the catchment. The runoff coefficients using simulated discharge were found to reproduce this dependency, which shows that the Alpine3D model framework can be successfully applied to assess the predisposition of the catchment to flood risks from both snowmelt and rainfall events.

Molecular dynamics simulation of potentiometric sensor response: the effect of biomolecules, surface morphology and surface charge.

Science.gov (United States)

Lowe, B M; Skylaris, C-K; Green, N G; Shibuta, Y; Sakata, T

2018-05-10

The silica-water interface is critical to many modern technologies in chemical engineering and biosensing. One technology used commonly in biosensors, the potentiometric sensor, operates by measuring the changes in electric potential due to changes in the interfacial electric field. Predictive modelling of this response caused by surface binding of biomolecules remains highly challenging. In this work, through the most extensive molecular dynamics simulation of the silica-water interfacial potential and electric field to date, we report a novel prediction and explanation of the effects of nano-morphology on sensor response. Amorphous silica demonstrated a larger potentiometric response than an equivalent crystalline silica model due to increased sodium adsorption, in agreement with experiments showing improved sensor response with nano-texturing. We provide proof-of-concept that molecular dynamics can be used as a complementary tool for potentiometric biosensor response prediction. Effects that are conventionally neglected, such as surface morphology, water polarisation, biomolecule dynamics and finite-size effects, are explicitly modelled.

Dynamic analysis of a guided projectile during engraving process

Directory of Open Access Journals (Sweden)

Tao Xue

2014-06-01

Full Text Available The reliability of the electronic components inside a guided projectile is highly affected by the launch dynamics of guided projectile. The engraving process plays a crucial role on determining the ballistic performance and projectile stability. This paper analyzes the dynamic response of a guided projectile during the engraving process. By considering the projectile center of gravity moving during the engraving process, a dynamics model is established with the coupling of interior ballistic equations. The results detail the stress situation of a guided projectile band during its engraving process. Meanwhile, the axial dynamic response of projectile in the several milliseconds following the engraving process is also researched. To further explore how the different performance of the engraving band can affect the dynamics of guided projectile, this paper focuses on these two aspects: (a the effects caused by the different band geometry; and (b the effects caused by different band materials. The time domain and frequency domain responses show that the dynamics of the projectile are quite sensitive to the engraving band width. A material with a small modulus of elasticity is more stable than one with a high modulus of elasticity.

Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

Science.gov (United States)

Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

2004-10-01

Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

Dispersal, density dependence, and population dynamics of a fungal microbe on leaf surfaces.

Science.gov (United States)

Woody, Scott T; Ives, Anthony R; Nordheim, Erik V; Andrews, John H

2007-06-01

Despite the ubiquity and importance of microbes in nature, little is known about their natural population dynamics, especially for those that occupy terrestrial habitats. Here we investigate the dynamics of the yeast-like fungus Aureobasidium pullulans (Ap) on apple leaves in an orchard. We asked three questions. (1) Is variation in fungal population density among leaves caused by variation in leaf carrying capacities and strong density-dependent population growth that maintains densities near carrying capacity? (2) Do resident populations have competitive advantages over immigrant cells? (3) Do Ap dynamics differ at different times during the growing season? To address these questions, we performed two experiments at different times in the growing season. Both experiments used a 2 x 2 factorial design: treatment 1 removed fungal cells from leaves to reveal density-dependent population growth, and treatment 2 inoculated leaves with an Ap strain engineered to express green fluorescent protein (GFP), which made it possible to track the fate of immigrant cells. The experiments showed that natural populations of Ap vary greatly in density due to sustained differences in carrying capacities among leaves. The maintenance of populations close to carrying capacities indicates strong density-dependent processes. Furthermore, resident populations are strongly competitive against immigrants, while immigrants have little impact on residents. Finally, statistical models showed high population growth rates of resident cells in one experiment but not in the other, suggesting that Ap experiences relatively "good" and "bad" periods for population growth. This picture of Ap dynamics conforms to commonly held, but rarely demonstrated, expectations of microbe dynamics in nature. It also highlights the importance of local processes, as opposed to immigration, in determining the abundance and dynamics of microbes on surfaces in terrestrial systems.

Dynamic Bubble Surface Tension Measurements in Northwest Atlantic Seawater

Science.gov (United States)

Kieber, D. J.; Long, M. S.; Keene, W. C.; Kinsey, J. D.; Frossard, A. A.; Beaupre, S. R.; Duplessis, P.; Maben, J. R.; Lu, X.; Chang, R.; Zhu, Y.; Bisgrove, J.

2017-12-01

Numerous reports suggest that most organic matter (OM) associated with newly formed primary marine aerosol (PMA) originates from the sea-surface microlayer. However, surface-active OM rapidly adsorbs onto bubble surfaces in the water column and is ejected into the atmosphere when bubbles burst at the air-water interface. Here we present dynamic surface tension measurements of bubbles produced in near surface seawater from biologically productive and oligotrophic sites and in deep seawater collected from 2500 m in the northwest Atlantic. In all cases, the surface tension of bubble surfaces decreased within seconds after the bubbles were exposed to seawater. These observations demonstrate that bubble surfaces are rapidly saturated by surfactant material scavenged from seawater. Spatial and diel variability in bubble surface evolution indicate corresponding variability in surfactant concentrations and/or composition. Our results reveal that surface-active OM is found throughout the water column, and that at least some surfactants are not of recent biological origin. Our results also support the hypothesis that the surface microlayer is a minor to negligible source of OM associated with freshly produced PMA.

Radon transport processes below the earth's surface

International Nuclear Information System (INIS)

Wilkening, M.

1980-01-01

Processes by which 222 Rn is transported from the soil to the earth's surface are reviewed. The mechanisms effective in transporting 222 Rn to the surface are related to the size and configuration of the spaces occupied by the soil gas which may vary from molecular interstices to large underground caverns. The near-surface transport processes are divided into two categories: (1) a microscopic process that includes molecular diffusion and viscous flow in fine capillaries and (2) macroscopic flow in fissures and channels. Underground air rich in 222 Rn can also reach the surface through cracks, fissures, and underground channels. This type of transport is shown for (1) a horizontal tunnel penetrating a fractured hillside, (2) a large underground cave, and (3) volcanic activity. Pressure differentials having various natural origins and thermal gradients are responsible for the transport in these examples. 222 Rn transport by ordinary molecular diffusion appears to be the dominant process

Influence of surface oxidation on ion dynamics and capacitance in porous and nonporous carbon electrodes

Energy Technology Data Exchange (ETDEWEB)

Dyatkin, Boris [Drexel Univ., Philadelphia, PA (United States); Zhang, Yu [Vanderbilt Univ., Nashville, TN (United States); Mamontov, Eugene [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kolesnikov, Alexander I. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Cheng, Yongqiang [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Meyer, III, Harry M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Cummings, Peter T. [Vanderbilt Univ., Nashville, TN (United States); Gogotsi, Yury G. [Drexel Univ., Philadelphia, PA (United States)

2016-04-07

Here, we investigate the influence of surface chemistry and ion confinement on capacitance and electrosorption dynamics of room-temperature ionic liquids (RTILs) in supercapacitors. Using air oxidation and vacuum annealing, we produced defunctionalized and oxygen-rich surfaces of carbide-derived carbons (CDCs) and graphene nanoplatelets (GNPs). While oxidized surfaces of porous CDCs improve capacitance and rate handling abilities of ions, defunctionalized nonporous GNPs improve charge storage densities on planar electrodes. Quasi-elastic neutron scattering (QENS) and inelastic neutron scattering (INS) probed the structure, dynamics, and orientation of RTIL ions confined in divergently functionalized pores. Oxidized, ionophilic surfaces draw ions closer to pore surfaces and enhance potential-driven ion transport during electrosorption. Molecular dynamics (MD) simulations corroborated experimental data and demonstrated the significance of surface functional groups on ion orientations, accumulation densities, and capacitance.

Solving Dynamic Traveling Salesman Problem Using Dynamic Gaussian Process Regression

Directory of Open Access Journals (Sweden)

Stephen M. Akandwanaho

2014-01-01

Full Text Available This paper solves the dynamic traveling salesman problem (DTSP using dynamic Gaussian Process Regression (DGPR method. The problem of varying correlation tour is alleviated by the nonstationary covariance function interleaved with DGPR to generate a predictive distribution for DTSP tour. This approach is conjoined with Nearest Neighbor (NN method and the iterated local search to track dynamic optima. Experimental results were obtained on DTSP instances. The comparisons were performed with Genetic Algorithm and Simulated Annealing. The proposed approach demonstrates superiority in finding good traveling salesman problem (TSP tour and less computational time in nonstationary conditions.

Plasma surface interaction processes and possible synergisms

International Nuclear Information System (INIS)

Behrisch, R.; Roberto, J.B.

1984-08-01

The process determining the plasma surface interaction in today's high temperature plasma experiments are investigated following several lines. First, in plasma devices, the particle and energy fluxes to the different first wall areas the fluxes from the walls back into the plasma are measured and the boundary plasma parameters are determined. The surface composition and structure of the walls, limiters and divertor plates are analyzed following exposure to many discharges. Secondly, the different surface processes which are expected to contribute to the plasma surface interaction (particularly to hydrogen particle balance and impurity introduction) are studied in simulation experiments using well defined particle beams

Development of the Log-in Process and the Operation Process for the VHTR-SI Process Dynamic Simulation Code

International Nuclear Information System (INIS)

Chang, Jiwoon; Shin, Youngjoon; Kim, Jihwan; Lee, Kiyoung; Lee, Wonjae; Chang, Jonghwa; Youn, Cheung

2009-01-01

The VHTR-SI process is a hydrogen production technique by using Sulfur and Iodine. The SI process for a hydrogen production uses a high temperature (about 950 .deg. C) of the He gas which is a cooling material for an energy sources. The Korea Atomic Energy Research Institute Dynamic Simulation Code (KAERI DySCo) is an integration application software that simulates the dynamic behavior of the VHTR-SI process. A dynamic modeling is used to express and model the behavior of the software system over time. The dynamic modeling deals with the control flow of system, the interaction of objects and the order of actions in view of a time and transition by using a sequence diagram and a state transition diagram. In this paper, we present an user log-in process and an operation process for the KAERI DySCo by using a sequence diagram and a state transition diagram

Coupling surface and mantle dynamics: A novel experimental approach

Science.gov (United States)

Kiraly, Agnes; Faccenna, Claudio; Funiciello, Francesca; Sembroni, Andrea

2015-05-01

Recent modeling shows that surface processes, such as erosion and deposition, may drive the deformation of the Earth's surface, interfering with deeper crustal and mantle signals. To investigate the coupling between the surface and deep process, we designed a three-dimensional laboratory apparatus, to analyze the role of erosion and sedimentation, triggered by deep mantle instability. The setup is constituted and scaled down to natural gravity field using a thin viscous sheet model, with mantle and lithosphere simulated by Newtonian viscous glucose syrup and silicon putty, respectively. The surface process is simulated assuming a simple erosion law producing the downhill flow of a thin viscous material away from high topography. The deep mantle upwelling is triggered by the rise of a buoyant sphere. The results of these models along with the parametric analysis show how surface processes influence uplift velocity and topography signals.

Modeling Apple Surface Temperature Dynamics Based on Weather Data

Directory of Open Access Journals (Sweden)

Lei Li

2014-10-01

Full Text Available The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed was recorded for seven hours between 11:00–18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of “Fuji” apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management.

Modeling apple surface temperature dynamics based on weather data.

Science.gov (United States)

Li, Lei; Peters, Troy; Zhang, Qin; Zhang, Jingjin; Huang, Danfeng

2014-10-27

The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST) dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed) was recorded for seven hours between 11:00-18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of "Fuji" apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management.

The ising model on the dynamical triangulated random surface

International Nuclear Information System (INIS)

Aleinov, I.D.; Migelal, A.A.; Zmushkow, U.V.

1990-01-01

The critical properties of Ising model on the dynamical triangulated random surface embedded in D-dimensional Euclidean space are investigated. The strong coupling expansion method is used. The transition to thermodynamical limit is performed by means of continuous fractions

Extending topological surgery to natural processes and dynamical systems.

Directory of Open Access Journals (Sweden)

Stathis Antoniou

Full Text Available Topological surgery is a mathematical technique used for creating new manifolds out of known ones. We observe that it occurs in natural phenomena where a sphere of dimension 0 or 1 is selected, forces are applied and the manifold in which they occur changes type. For example, 1-dimensional surgery happens during chromosomal crossover, DNA recombination and when cosmic magnetic lines reconnect, while 2-dimensional surgery happens in the formation of tornadoes, in the phenomenon of Falaco solitons, in drop coalescence and in the cell mitosis. Inspired by such phenomena, we introduce new theoretical concepts which enhance topological surgery with the observed forces and dynamics. To do this, we first extend the formal definition to a continuous process caused by local forces. Next, for modeling phenomena which do not happen on arcs or surfaces but are 2-dimensional or 3-dimensional, we fill in the interior space by defining the notion of solid topological surgery. We further introduce the notion of embedded surgery in S3 for modeling phenomena which involve more intrinsically the ambient space, such as the appearance of knotting in DNA and phenomena where the causes and effect of the process lies beyond the initial manifold, such as the formation of black holes. Finally, we connect these new theoretical concepts with a dynamical system and we present it as a model for both 2-dimensional 0-surgery and natural phenomena exhibiting a 'hole drilling' behavior. We hope that through this study, topology and dynamics of many natural phenomena, as well as topological surgery itself, will be better understood.

MECHANICS OF DYNAMIC POWDER COMPACTION PROCESS

OpenAIRE

Nurettin YAVUZ

1996-01-01

In recent years, interest in dynamic compaction methods of metal powders has increased due to the need to improve compaction properties and to increase production rates of compacts. In this paper, review of dynamic and explosive compaction of metal powders are given. An attempt is made to get a better understanding of the compaction process with the mechanicis of powder compaction.

Effects of surface and interface traps on exciton and multi-exciton dynamics in core/shell quantum dots

Science.gov (United States)

Bozio, Renato; Righetto, Marcello; Minotto, Alessandro

2017-08-01

Exciton interactions and dynamics are the most important factors determining the exceptional photophysical properties of semiconductor quantum dots (QDs). In particular, best performances have been obtained for ingeniously engineered core/shell QDs. We have studied two factors entering in the exciton decay dynamics with adverse effects for the luminescence efficiency: exciton trapping at surface and interface traps, and non-radiative Auger recombination in QDs carrying either net charges or multiple excitons. In this work, we present a detailed study into the optical absorption, fluorescence dynamics and quantum yield, as well as ultrafast transient absorption properties of CdSe/CdS, CdSe/Cd0.5Zn0.5S, and CdSe/ZnS QDs as a function of shell thickness. It turns out that de-trapping processes play a pivotal role in determining steady state emission properties. By studying the excitation dependent photoluminescence quantum yields (PLQY) in different CdSe/CdxZn1-xS (x = 0, 0.5, 1) QDs, we demonstrate the different role played by hot and cold carrier trapping rates in determining fluorescence quantum yields. Finally, the use of global analysis allows us untangling the complex ultrafast transient absorption signals. Smoothing of interface potential, together with effective surface passivation, appear to be crucial factors in slowing down both Auger-based and exciton trapping recombination processes.

Analysis of Uncertainty in Dynamic Processes Development of Banks Functioning

Directory of Open Access Journals (Sweden)

Aleksei V. Korovyakovskii

2013-01-01

Full Text Available The paper offers the approach to measure of uncertainty estimation in dynamic processes of banks functioning, using statistic data of different banking operations indicators. To calculate measure of uncertainty in dynamic processes of banks functioning the phase images of relevant sets of statistic data are considered. Besides, it is shown that the form of phase image of the studied sets of statistic data can act as a basis of measure of uncertainty estimation in dynamic processes of banks functioning. The set of analytical characteristics are offered to formalize the form of phase image definition of the studied sets of statistic data. It is shown that the offered analytical characteristics consider inequality of changes in values of the studied sets of statistic data, which is one of the ways of uncertainty display in dynamic processes development. The invariant estimates of measure of uncertainty in dynamic processes of banks functioning, considering significant changes in absolute values of the same indicators for different banks were obtained. The examples of calculation of measure of uncertainty in dynamic processes of concrete banks functioning were cited.

Synoptic-scale analysis of mechanisms driving surface chlorophyll dynamics in the North Atlantic

Directory of Open Access Journals (Sweden)

A. S. A. Ferreira

2015-06-01

Full Text Available Several hypotheses have been proposed for the onset of the spring phytoplankton bloom in the North Atlantic. Our main objective is to examine which bottom-up processes can best predict the annual increase in surface phytoplankton concentration in the North Atlantic by applying novel phenology algorithms to ocean colour data. We construct indicator fields and time series which, in various combinations, provide models consistent with the principle dynamics previously proposed. Using a multimodel inference approach, we investigate the evidence supporting these models and how it varies in space. We show that, in terms of bottom-up processes alone, there is a dominant physical mechanism, namely mixed-layer shoaling, that best predicts the interannual variation in the initial increase in surface chlorophyll across large sectors of the North Atlantic. We further show that different regions are governed by different physical phenomena and that wind-driven mixing is a common component, with either heat flux or light as triggers. We believe these findings to be relevant to the ongoing discussion on North Atlantic bloom onset.

Mechanisms and energetics of surface atomic processes

International Nuclear Information System (INIS)

Tsong, T.T.

1991-01-01

The energies involved in various surface atomic processes such as surface diffusion, the binding of small atomic clusters on the surface, the interaction between two adsorbed atoms, the dissociation of an atom from a small cluster or from a surface layer, the binding of kink size atoms or atoms at different adsorption sites to the surface etc., can be derived from an analysis of atomically resolved field ion microscope images and a kinetic energy measurement of low temperature field desorbed ions using the time-of-flight atom-probe field ion microscope. These energies can be used to compare with theories and to understand the transport of atoms on the surface in atomic reconstructions, epitaxial growth of surface layers and crystal growth, adsorption layer superstructure formation, and also why an atomic ordering or atomic reconstruction at the surface is energetically favored. Mechanisms of some of the surface atomic processes are also clarified from these quantitative, atomic resolution studies. In this paper work in this area is bris briefly reviewed

Multi-scale Dynamical Processes in Space and Astrophysical Plasmas

CERN Document Server

Vörös, Zoltán; IAFA 2011 - International Astrophysics Forum 2011 : Frontiers in Space Environment Research

2012-01-01

Magnetized plasmas in the universe exhibit complex dynamical behavior over a huge range of scales. The fundamental mechanisms of energy transport, redistribution and conversion occur at multiple scales. The driving mechanisms often include energy accumulation, free-energy-excited relaxation processes, dissipation and self-organization. The plasma processes associated with energy conversion, transport and self-organization, such as magnetic reconnection, instabilities, linear and nonlinear waves, wave-particle interactions, dynamo processes, turbulence, heating, diffusion and convection represent fundamental physical effects. They demonstrate similar dynamical behavior in near-Earth space, on the Sun, in the heliosphere and in astrophysical environments. 'Multi-scale Dynamical Processes in Space and Astrophysical Plasmas' presents the proceedings of the International Astrophysics Forum Alpbach 2011. The contributions discuss the latest advances in the exploration of dynamical behavior in space plasmas environm...

Molecular dynamics for irradiation driven chemistry: application to the FEBID process*

Science.gov (United States)

Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

2016-10-01

A new molecular dynamics (MD) approach for computer simulations of irradiation driven chemical transformations of complex molecular systems is suggested. The approach is based on the fact that irradiation induced quantum transformations can often be treated as random, fast and local processes involving small molecules or molecular fragments. We advocate that the quantum transformations, such as molecular bond breaks, creation and annihilation of dangling bonds, electronic charge redistributions, changes in molecular topologies, etc., could be incorporated locally into the molecular force fields that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package capable to operate with a large library of classical potentials, many-body force fields and their combinations. IDMD opens a broad range of possibilities for modelling of irradiation driven modifications and chemistry of complex molecular systems ranging from radiotherapy cancer treatments to the modern technologies such as focused electron beam deposition (FEBID). As an example, the new methodology is applied for studying the irradiation driven chemistry caused by FEBID of tungsten hexacarbonyl W(CO)6 precursor molecules on a hydroxylated SiO2 surface. It is demonstrated that knowing the interaction parameters for the fragments of the molecular system arising in the course of irradiation one can reproduce reasonably well experimental observations and make predictions about the morphology and molecular composition of nanostructures that emerge on the surface during the FEBID process.

Assessing the Nano-Dynamics of the Cell Surface

Energy Technology Data Exchange (ETDEWEB)

Bae, Chil Man [Dept. of Physiology and Biophysics, State University of New York, Buffalo (United States); Park, Ik Keun [Mechanical Engineering, Seoul National University of Technology, Seoul (Korea, Republic of); Bulter, Peter J. [Dept. of Bioengineering, The Pennsylvania State University, University Park (United States)

2012-06-15

It is important to know the mechanism of cell membrane fluctuation because it can be readout for the nanomechanical interaction between cytoskeleton and plasma membrane. Traditional techniques, however, have drawbacks such as probe contact with the cell surface, complicate analysis, and limit spatial and temporal resolution. In this study, we developed a new system for non-contact measurement of nano-scale localized-cell surface dynamics using modified-scanning ion-conductance microscopy. With 2 nm resolution, we determined that endothelial cells have local membrane fluctuations of -20 nm, actin depolymerization causes increase in fluctuation amplitude, and ATP depletion abolishes all membrane fluctuations.

Investigation of Rainfall-Runoff Processes and Soil Moisture Dynamics in Grassland Plots under Simulated Rainfall Conditions

Directory of Open Access Journals (Sweden)

Nana Zhao

2014-09-01

Full Text Available The characteristics of rainfall-runoff are important aspects of hydrological processes. In this study, rainfall-runoff processes and soil moisture dynamics at different soil depths and slope positions of grassland with two different row spacings (5 cm and 10 cm, respectively, referred to as R5 and R10 were analyzed, by means of a solution of rainfall simulation experiments. Bare land was also considered as a comparison. The results showed that the mechanism of runoff generation was mainly excess infiltration overland flow. The surface runoff amount of R5 plot was greater than that of R10, while the interflow amount of R10 was larger than that of R5 plot, although the differences of the subsurface runoff processes between plots R5 and R10 were little. The effects of rainfall intensity on the surface runoff were significant, but not obvious on the interflow and recession curve, which can be described as a simple exponential equation, with a fitting degree of up to 0.854–0.996. The response of soil moisture to rainfall and evapotranspiration was mainly in the 0–20 cm layer, and the response at the 40 cm layer to rainfall was slower and generally occurred after the rainfall stopped. The upper slope generally responded fastest to rainfall, and the foot of the slope was the slowest. The results presented here could provide insights into understanding the surface and subsurface runoff processes and soil moisture dynamics for grasslands in semi-arid regions.

Quantitative Analysis of Hepatitis C NS5A Viral Protein Dynamics on the ER Surface

Directory of Open Access Journals (Sweden)

Markus M. Knodel

2018-01-01

Full Text Available Exploring biophysical properties of virus-encoded components and their requirement for virus replication is an exciting new area of interdisciplinary virological research. To date, spatial resolution has only rarely been analyzed in computational/biophysical descriptions of virus replication dynamics. However, it is widely acknowledged that intracellular spatial dependence is a crucial component of virus life cycles. The hepatitis C virus-encoded NS5A protein is an endoplasmatic reticulum (ER-anchored viral protein and an essential component of the virus replication machinery. Therefore, we simulate NS5A dynamics on realistic reconstructed, curved ER surfaces by means of surface partial differential equations (sPDE upon unstructured grids. We match the in silico NS5A diffusion constant such that the NS5A sPDE simulation data reproduce experimental NS5A fluorescence recovery after photobleaching (FRAP time series data. This parameter estimation yields the NS5A diffusion constant. Such parameters are needed for spatial models of HCV dynamics, which we are developing in parallel but remain qualitative at this stage. Thus, our present study likely provides the first quantitative biophysical description of the movement of a viral component. Our spatio-temporal resolved ansatz paves new ways for understanding intricate spatial-defined processes central to specfic aspects of virus life cycles.

Quantitative Analysis of Hepatitis C NS5A Viral Protein Dynamics on the ER Surface.

Science.gov (United States)

Knodel, Markus M; Nägel, Arne; Reiter, Sebastian; Vogel, Andreas; Targett-Adams, Paul; McLauchlan, John; Herrmann, Eva; Wittum, Gabriel

2018-01-08

Exploring biophysical properties of virus-encoded components and their requirement for virus replication is an exciting new area of interdisciplinary virological research. To date, spatial resolution has only rarely been analyzed in computational/biophysical descriptions of virus replication dynamics. However, it is widely acknowledged that intracellular spatial dependence is a crucial component of virus life cycles. The hepatitis C virus-encoded NS5A protein is an endoplasmatic reticulum (ER)-anchored viral protein and an essential component of the virus replication machinery. Therefore, we simulate NS5A dynamics on realistic reconstructed, curved ER surfaces by means of surface partial differential equations (sPDE) upon unstructured grids. We match the in silico NS5A diffusion constant such that the NS5A sPDE simulation data reproduce experimental NS5A fluorescence recovery after photobleaching (FRAP) time series data. This parameter estimation yields the NS5A diffusion constant. Such parameters are needed for spatial models of HCV dynamics, which we are developing in parallel but remain qualitative at this stage. Thus, our present study likely provides the first quantitative biophysical description of the movement of a viral component. Our spatio-temporal resolved ansatz paves new ways for understanding intricate spatial-defined processes central to specfic aspects of virus life cycles.

Quantitative Analysis of Hepatitis C NS5A Viral Protein Dynamics on the ER Surface

Science.gov (United States)

Nägel, Arne; Reiter, Sebastian; Vogel, Andreas; McLauchlan, John; Herrmann, Eva; Wittum, Gabriel

2018-01-01

Exploring biophysical properties of virus-encoded components and their requirement for virus replication is an exciting new area of interdisciplinary virological research. To date, spatial resolution has only rarely been analyzed in computational/biophysical descriptions of virus replication dynamics. However, it is widely acknowledged that intracellular spatial dependence is a crucial component of virus life cycles. The hepatitis C virus-encoded NS5A protein is an endoplasmatic reticulum (ER)-anchored viral protein and an essential component of the virus replication machinery. Therefore, we simulate NS5A dynamics on realistic reconstructed, curved ER surfaces by means of surface partial differential equations (sPDE) upon unstructured grids. We match the in silico NS5A diffusion constant such that the NS5A sPDE simulation data reproduce experimental NS5A fluorescence recovery after photobleaching (FRAP) time series data. This parameter estimation yields the NS5A diffusion constant. Such parameters are needed for spatial models of HCV dynamics, which we are developing in parallel but remain qualitative at this stage. Thus, our present study likely provides the first quantitative biophysical description of the movement of a viral component. Our spatio-temporal resolved ansatz paves new ways for understanding intricate spatial-defined processes central to specfic aspects of virus life cycles. PMID:29316722

Quantitative Analysis of Hepatitis C NS5A Viral Protein Dynamics on the ER Surface

KAUST Repository

Knodel, Markus

2018-01-08

Exploring biophysical properties of virus-encoded components and their requirement for virus replication is an exciting new area of interdisciplinary virological research. To date, spatial resolution has only rarely been analyzed in computational/biophysical descriptions of virus replication dynamics. However, it is widely acknowledged that intracellular spatial dependence is a crucial component of virus life cycles. The hepatitis C virus-encoded NS5A protein is an endoplasmatic reticulum (ER)-anchored viral protein and an essential component of the virus replication machinery. Therefore, we simulate NS5A dynamics on realistic reconstructed, curved ER surfaces by means of surface partial differential equations (sPDE) upon unstructured grids. We match the in silico NS5A diffusion constant such that the NS5A sPDE simulation data reproduce experimental NS5A fluorescence recovery after photobleaching (FRAP) time series data. This parameter estimation yields the NS5A diffusion constant. Such parameters are needed for spatial models of HCV dynamics, which we are developing in parallel but remain qualitative at this stage. Thus, our present study likely provides the first quantitative biophysical description of the movement of a viral component. Our spatio-temporal resolved ansatz paves new ways for understanding intricate spatial-defined processes central to specfic aspects of virus life cycles.

CSDMS2.0: Computational Infrastructure for Community Surface Dynamics Modeling

Science.gov (United States)

Syvitski, J. P.; Hutton, E.; Peckham, S. D.; Overeem, I.; Kettner, A.

2012-12-01

The Community Surface Dynamic Modeling System (CSDMS) is an NSF-supported, international and community-driven program that seeks to transform the science and practice of earth-surface dynamics modeling. CSDMS integrates a diverse community of more than 850 geoscientists representing 360 international institutions (academic, government, industry) from 60 countries and is supported by a CSDMS Interagency Committee (22 Federal agencies), and a CSDMS Industrial Consortia (18 companies). CSDMS presently distributes more 200 Open Source models and modeling tools, access to high performance computing clusters in support of developing and running models, and a suite of products for education and knowledge transfer. CSDMS software architecture employs frameworks and services that convert stand-alone models into flexible "plug-and-play" components to be assembled into larger applications. CSDMS2.0 will support model applications within a web browser, on a wider variety of computational platforms, and on other high performance computing clusters to ensure robustness and sustainability of the framework. Conversion of stand-alone models into "plug-and-play" components will employ automated wrapping tools. Methods for quantifying model uncertainty are being adapted as part of the modeling framework. Benchmarking data is being incorporated into the CSDMS modeling framework to support model inter-comparison. Finally, a robust mechanism for ingesting and utilizing semantic mediation databases is being developed within the Modeling Framework. Six new community initiatives are being pursued: 1) an earth - ecosystem modeling initiative to capture ecosystem dynamics and ensuing interactions with landscapes, 2) a geodynamics initiative to investigate the interplay among climate, geomorphology, and tectonic processes, 3) an Anthropocene modeling initiative, to incorporate mechanistic models of human influences, 4) a coastal vulnerability modeling initiative, with emphasis on deltas and

Dust Dynamics Near Planetary Surfaces

Science.gov (United States)

Colwell, Joshua; Hughes, Anna; Grund, Chris

Observations of a lunar "horizon glow" by several Surveyor spacecraft in the 1960s opened the study of the dynamics of charged dust particles near planetary surfaces. The surfaces of the Moon and other airless planetary bodies in the solar system (asteroids, and other moons) are directly exposed to the solar wind and ionizing solar ultraviolet radiation, resulting in a time-dependent electric surface potential. Because these same objects are also exposed to bombardment by micrometeoroids, the surfaces are usually characterized by a power-law size distribution of dust that extends to sub-micron-sized particles. Individual particles can acquire a charge different from their surroundings leading to electrostatic levitation. Once levitated, particles may simply return to the surface on nearly ballistic trajectories, escape entirely from the moon or asteroid if the initial velocity is large, or in some cases be stably levitated for extended periods of time. All three outcomes have observable consequences. Furthermore, the behavior of charged dust near the surface has practical implications for planned future manned and unmanned activities on the lunar surface. Charged dust particles also act as sensitive probes of the near-surface plasma environment. Recent numerical modeling of dust levitation and transport show that charged micron-sized dust is likely to accumulate in topographic lows such as craters, providing a mechanism for the creation of dust "ponds" observed on the asteroid 433 Eros. Such deposition can occur when particles are supported by the photoelectron sheath above the dayside and drift over shadowed regions of craters where the surface potential is much smaller. Earlier studies of the lunar horizon glow are consistent with those particles being on simple ballistic trajectories following electrostatic launching from the surface. Smaller particles may be accelerated from the lunar surface to high altitudes consistent with observations of high altitude

Conformation evolution of oil contaminants onto aluminum oxide surface in aqueous solution: The effect of surface coverage

Energy Technology Data Exchange (ETDEWEB)

Xie, Wenkun; Liu, Haitao, E-mail: xwk584523412@126.com; Sun, Yazhou; Fu, Hongya; Liang, Yingchun

2017-01-15

Highlights: • The dynamic conformational change of oil contaminations, at various surface coverages onto perfect α-Al{sub 2}O{sub 3}(0001) surface in aqueous solution is given. • The effect of surface coverage of oil molecules on the driving forces for the conformational change of oil contaminations is described. • The effect of interfacial water on the conformational change and even detachment of oil contaminations is considered. - Abstract: The microscopic conformational change process of oil contaminants adhered onto perfect α-Al{sub 2}O{sub 3} (0001) surface in aqueous solution was investigated by using all-atom classic molecular dynamics simulations. The change in removal mechanism of oil contaminants induced by surface coverage (surface area per molecule) was emphatically explored. Our simulation results strongly reveal that the increase in oil surface coverage induces an evident difference in microscopic detachment processes of oil contaminants. At a low surface coverage, oil contaminants can be thoroughly detached from solid surface. The whole detachment process could be divided into multi stages, including conformational change of oil contaminants on solid surface, dynamic motion of those in bulk solution and rapid migration of those from bulk solution to air/water interface. With surface coverage increasing, water diffusion becomes the key to induce conformational change and promote the detachment of oil contaminants. When oil surface coverage exceeds a threshold value, oil contaminants also undertake an evident conformational change process exhibiting typical characteristics but an incomplete detachment process occurs. All findings of the present study are helpful for the interpretation of the removal mechanism of oil contaminants on solid surface.

Measurement of Dynamic Friction Coefficient on the Irregular Free Surface

International Nuclear Information System (INIS)

Yeom, S. H.; Seo, K. S.; Lee, J. H.; Lee, K. H.

2007-01-01

A spent fuel storage cask must be estimated for a structural integrity when an earthquake occurs because it freely stands on ground surface without a restriction condition. Usually the integrity estimation for a seismic load is performed by a FEM analysis, the friction coefficient for a standing surface is an important parameter in seismic analysis when a sliding happens. When a storage cask is placed on an irregular ground surface, measuring a friction coefficient of an irregular surface is very difficult because the friction coefficient is affected by the surface condition. In this research, dynamic friction coefficients on the irregular surfaces between a concrete cylinder block and a flat concrete slab are measured with two methods by one direction actuator

Diffusion processes in bombardment-induced surface topography

International Nuclear Information System (INIS)

Robinson, R.S.

1984-01-01

A treatment is given of the problem of surface diffusion processes occurring during surface topography development, whenever a surface is simultaneously seeded with impurities and ion bombarded. The development of controllable topography and the importance of surface diffusion parameters, which can be obtained during these studies, are also analyzed. 101 refs.; 7 figs.; 2 tabs

The Contribution of GGOS to Understanding Dynamic Earth Processes

Science.gov (United States)

Gross, Richard

2017-04-01

of continental and basin-scale water masses; loading and unloading of the land surface due to seasonal changes of groundwater; measurement of water level of major lakes and rivers by satellite altimetry; and improved digital terrain models as basis for flux modeling of surface water and flood modeling. Geodesy is crucial for cryospheric studies because of its ability to measure the motions of ice masses and changes in their volumes. Ice sheets, glaciers, and sea ice are intricately linked to the Earth's climate system. They store a record of past climate; they strongly affect surface energy budget, global water cycle, and sea-level change; and they are sensitive indicators of climate change. Geodesy is at the heart of all present-day ocean studies. Geodetic observations uniquely produce accurate, quantitative, and integrated observations of gravity, ocean circulation, sea surface height, ocean bottom pressure, and mass exchanges among the ocean, cryosphere, and land. Geodetic observations have made fundamental contributions to monitoring and understanding physical ocean processes. In particular, geodesy is the basic technique used to determine an accurate geoid model, allowing for the determination of absolute surface geostrophic currents, which are necessary to quantify heat transport of the ocean. Geodesy also provides the absolute reference for tide gauge measurements, allowing those measurements to be merged with satellite altimetric measurements to provide a coherent worldwide monitoring system for sea level change. In this presentation, selected examples of the contribution of geodetic observations to understanding the dynamic Earth system will be presented.

Study on dynamic deformation synchronized measurement technology of double-layer liquid surfaces

Science.gov (United States)

Tang, Huiying; Dong, Huimin; Liu, Zhanwei

2017-11-01

Accurate measurement of the dynamic deformation of double-layer liquid surfaces plays an important role in many fields, such as fluid mechanics, biomechanics, petrochemical industry and aerospace engineering. It is difficult to measure dynamic deformation of double-layer liquid surfaces synchronously for traditional methods. In this paper, a novel and effective method for full-field static and dynamic deformation measurement of double-layer liquid surfaces has been developed, that is wavefront distortion of double-wavelength transmission light with geometric phase analysis (GPA) method. Double wavelength lattice patterns used here are produced by two techniques, one is by double wavelength laser, and the other is by liquid crystal display (LCD). The techniques combine the characteristics such as high transparency, low reflectivity and fluidity of liquid. Two color lattice patterns produced by laser and LCD were adjusted at a certain angle through the tested double-layer liquid surfaces simultaneously. On the basis of the refractive indexes difference of two transmitted lights, the double-layer liquid surfaces were decoupled with GPA method. Combined with the derived relationship between phase variation of transmission-lattice patterns and out-of plane heights of two surfaces, as well as considering the height curves of the liquid level, the double-layer liquid surfaces can be reconstructed successfully. Compared with the traditional measurement method, the developed method not only has the common advantages of the optical measurement methods, such as high-precision, full-field and non-contact, but also simple, low cost and easy to set up.

Interestingness-Driven Diffusion Process Summarization in Dynamic Networks

DEFF Research Database (Denmark)

Qu, Qiang; Liu, Siyuan; Jensen, Christian S.

2014-01-01

The widespread use of social networks enables the rapid diffusion of information, e.g., news, among users in very large communities. It is a substantial challenge to be able to observe and understand such diffusion processes, which may be modeled as networks that are both large and dynamic. A key...... tool in this regard is data summarization. However, few existing studies aim to summarize graphs/networks for dynamics. Dynamic networks raise new challenges not found in static settings, including time sensitivity and the needs for online interestingness evaluation and summary traceability, which...... render existing techniques inapplicable. We study the topic of dynamic network summarization: how to summarize dynamic networks with millions of nodes by only capturing the few most interesting nodes or edges over time, and we address the problem by finding interestingness-driven diffusion processes...

Hot electron dynamics at semiconductor surfaces: Implications for quantum dot photovoltaics

Science.gov (United States)

Tisdale, William A., III

Finding a viable supply of clean, renewable energy is one of the most daunting challenges facing the world today. Solar cells have had limited impact in meeting this challenge because of their high cost and low power conversion efficiencies. Semiconductor nanocrystals, or quantum dots, are promising materials for use in novel solar cells because they can be processed with potentially inexpensive solution-based techniques and because they are predicted to have novel optoelectronic properties that could enable the realization of ultra-efficient solar power converters. However, there is a lack of fundamental understanding regarding the behavior of highly-excited, or "hot," charge carriers near quantum-dot and semiconductor interfaces, which is of paramount importance to the rational design of high-efficiency devices. The elucidation of these ultrafast hot electron dynamics is the central aim of this Dissertation. I present a theoretical framework for treating the electronic interactions between quantum dots and bulk semiconductor surfaces and propose a novel experimental technique, time-resolved surface second harmonic generation (TR-SHG), for probing these interactions. I then describe a series of experimental investigations into hot electron dynamics in specific quantum-dot/semiconductor systems. A two-photon photoelectron spectroscopy (2PPE) study of the technologically-relevant ZnO(1010) surface reveals ultrafast (sub-30fs) cooling of hot electrons in the bulk conduction band, which is due to strong electron-phonon coupling in this highly polar material. The presence of a continuum of defect states near the conduction band edge results in Fermi-level pinning and upward (n-type) band-bending at the (1010) surface and provides an alternate route for electronic relaxation. In monolayer films of colloidal PbSe quantum dots, chemical treatment with either hydrazine or 1,2-ethanedithiol results in strong and tunable electronic coupling between neighboring quantum dots

Feedbacks between geomorphology and biota controlling Earth surface processes and landforms: A review of foundation concepts and current understandings

Science.gov (United States)

Corenblit, Dov; Baas, Andreas C. W.; Bornette, Gudrun; Darrozes, José; Delmotte, Sébastien; Francis, Robert A.; Gurnell, Angela M.; Julien, Frédéric; Naiman, Robert J.; Steiger, Johannes

2011-06-01

This review article presents recent advances in the field of biogeomorphology related to the reciprocal coupling between Earth surface processes and landforms, and ecological and evolutionary processes. The aim is to present to the Earth Science community ecological and evolutionary concepts and associated recent conceptual developments for linking geomorphology and biota. The novelty of the proposed perspective is that (1) in the presence of geomorphologic-engineer species, which modify sediment and landform dynamics, natural selection operating at the scale of organisms may have consequences for the physical components of ecosystems, and particularly Earth surface processes and landforms; and (2) in return, these modifications of geomorphologic processes and landforms often feed back to the ecological characteristics of the ecosystem (structure and function) and thus to biological characteristics of engineer species and/or other species (adaptation and speciation). The main foundation concepts from ecology and evolutionary biology which have led only recently to an improved conception of landform dynamics in geomorphology are reviewed and discussed. The biogeomorphologic macroevolutionary insights proposed explicitly integrate geomorphologic niche-dimensions and processes within an ecosystem framework and reflect current theories of eco-evolutionary and ecological processes. Collectively, these lead to the definition of an integrated model describing the overall functioning of biogeomorphologic systems over ecological and evolutionary timescales.

Dynamic processes of the microbiota - from metagenomics to biofilms

Science.gov (United States)

Wingreen, Ned

The extent, origin, and impact of microbial diversity is a central question in biology. We expect that physical processes contribute to this diversity, but we are only beginning to explore the nature of these interactions. I will briefly discuss two approaches to this question, one based on metagenomics the other on observation of bacterial biofilms. First, I will address the challenge of identifying the constituents of microbial systems by presenting a new approach to analyzing community sequencing data that identifies microbial subpopulations while avoiding problematic clustering-based methods. Using data from a time-series study of human tongue microbiota, we were able to resolve within the standard definition of a ``species'' up to 20 ecologically distinct subpopulations with tag sequences differing by as little as one nucleotide (99.2% similarity). This fine resolution allowed us decouple sequence similarity from dynamical similarity, and to resolve dynamics on multiple time scales, including the slow appearance and disappearance of strains over months. Second, I will present recent results on the growth and competition of bacteria within biofilms. We imaged the growth ofliving biofilms of Vibrio choleraefrom single founder cells to ten thousand cells at single cell spatial resolution and with temporal resolution of one cell cycle. We discovered a transition from a branched 2D colony to a dense 3D cluster, in which cells at the biofilm center exhibit collective vertical alignment and local nematic packing. Our results suggest that biofilm cells exploit mechanics to simultaneously achieve strong surface adhesion, access to 3D space, resistance to invasion, and dominance over surface territory.

Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations

International Nuclear Information System (INIS)

Puzari, Panchanan; Sarkar, Biplab; Adhikari, Satrajit

2004-01-01

We demonstrate the workability of a TDDVR based [J. Chem. Phys. 118, 5302 (2003)], novel quantum-classical approach, for simulating scattering processes on a quasi-Jahn-Teller model [J. Chem. Phys. 105, 9141 (1996)] surface. The formulation introduces a set of DVR grid points defined by the Hermite part of the basis set in each dimension and allows the movement of grid points around the central trajectory. With enough trajectories (grid points), the method converges to the exact quantum formulation whereas with only one grid point, we recover the conventional molecular dynamics approach. The time-dependent Schroedinger equation and classical equations of motion are solved self-consistently and electronic transitions are allowed anywhere in the configuration space among any number of coupled states. Quantum-classical calculations are performed on diabatic surfaces (two and three) to reveal the effects of symmetry on inelastic and reactive state-to-state transition probabilities, along with calculations on an adiabatic surface with ordinary Born-Oppenheimer approximation. Excellent agreement between TDDVR and DVR results is obtained in both the representations

Structural dynamics of surfaces by ultrafast electron crystallography: experimental and multiple scattering theory.

Science.gov (United States)

Schäfer, Sascha; Liang, Wenxi; Zewail, Ahmed H

2011-12-07

Recent studies in ultrafast electron crystallography (UEC) using a reflection diffraction geometry have enabled the investigation of a wide range of phenomena on the femtosecond and picosecond time scales. In all these studies, the analysis of the diffraction patterns and their temporal change after excitation was performed within the kinematical scattering theory. In this contribution, we address the question, to what extent dynamical scattering effects have to be included in order to obtain quantitative information about structural dynamics. We discuss different scattering regimes and provide diffraction maps that describe all essential features of scatterings and observables. The effects are quantified by dynamical scattering simulations and examined by direct comparison to the results of ultrafast electron diffraction experiments on an in situ prepared Ni(100) surface, for which structural dynamics can be well described by a two-temperature model. We also report calculations for graphite surfaces. The theoretical framework provided here allows for further UEC studies of surfaces especially at larger penetration depths and for those of heavy-atom materials. © 2011 American Institute of Physics

Biomolecular Modeling in a Process Dynamics and Control Course

Science.gov (United States)

Gray, Jeffrey J.

2006-01-01

I present modifications to the traditional course entitled, "Process dynamics and control," which I renamed "Modeling, dynamics, and control of chemical and biological processes." Additions include the central dogma of biology, pharmacokinetic systems, population balances, control of gene transcription, and large­-scale…

Urban Land: Study of Surface Run-off Composition and Its Dynamics

Science.gov (United States)

Palagin, E. D.; Gridneva, M. A.; Bykova, P. G.

2017-11-01

The qualitative composition of urban land surface run-off is liable to significant variations. To study surface run-off dynamics, to examine its behaviour and to discover reasons of these variations, it is relevant to use the mathematical apparatus technique of time series analysis. A seasonal decomposition procedure was applied to a temporary series of monthly dynamics with the annual frequency of seasonal variations in connection with a multiplicative model. The results of the quantitative chemical analysis of surface wastewater of the 22nd Partsjezd outlet in Samara for the period of 2004-2016 were used as basic data. As a result of the analysis, a seasonal pattern of variations in the composition of surface run-off in Samara was identified. Seasonal indices upon 15 waste-water quality indicators were defined. BOD (full), suspended materials, mineralization, chlorides, sulphates, ammonium-ion, nitrite-anion, nitrate-anion, phosphates (phosphorus), iron general, copper, zinc, aluminium, petroleum products, synthetic surfactants (anion-active). Based on the seasonal decomposition of the time series data, the contribution of trends, seasonal and accidental components of the variability of the surface run-off indicators was estimated.

Multi-surface topography targeted plateau honing for the processing of cylinder liner surfaces of automotive engines

Science.gov (United States)

Lawrence, K. Deepak; Ramamoorthy, B.

2016-03-01

Cylinder bores of automotive engines are 'engineered' surfaces that are processed using multi-stage honing process to generate multiple layers of micro geometry for meeting the different functional requirements of the piston assembly system. The final processed surfaces should comply with several surface topographic specifications that are relevant for the good tribological performance of the engine. Selection of the process parameters in three stages of honing to obtain multiple surface topographic characteristics simultaneously within the specification tolerance is an important module of the process planning and is often posed as a challenging task for the process engineers. This paper presents a strategy by combining the robust process design and gray-relational analysis to evolve the operating levels of honing process parameters in rough, finish and plateau honing stages targeting to meet multiple surface topographic specifications on the final running surface of the cylinder bores. Honing experiments were conducted in three stages namely rough, finish and plateau honing on cast iron cylinder liners by varying four honing process parameters such as rotational speed, oscillatory speed, pressure and honing time. Abbott-Firestone curve based functional parameters (Rk, Rpk, Rvk, Mr1 and Mr2) coupled with mean roughness depth (Rz, DIN/ISO) and honing angle were measured and identified as the surface quality performance targets to be achieved. The experimental results have shown that the proposed approach is effective to generate cylinder liner surface that would simultaneously meet the explicit surface topographic specifications currently practiced by the industry.

Dynamic global model of oxide Czochralski process with weighing control

Science.gov (United States)

Mamedov, V. M.; Vasiliev, M. G.; Yuferev, V. S.

2011-03-01

A dynamic model of oxide Czochralski growth with weighing control has been developed for the first time. A time-dependent approach is used for the calculation of temperature fields in different parts of a crystallization set-up and convection patterns in a melt, while internal radiation in crystal is considered in a quasi-steady approximation. A special algorithm is developed for the calculation of displacement of a triple point and simulation of a crystal surface formation. To calculate variations in the heat generation, a model of weighing control with a commonly used PID regulator is applied. As an example, simulation of the growth process of gallium-gadolinium garnet (GGG) crystals starting from the stage of seeding is performed.

Organizational agility key factors for dynamic business process management

OpenAIRE

Triaa , Wafa; Gzara , Lilia; Verjus , Hervé

2016-01-01

International audience; For several years, Business Process Management (BPM) is recognized as a holistic management approach that promotes business effectiveness and efficiency. Increasingly, corporates find themselves, operating in business environments filled with unpredictable, complex and continuous change. Driven by these dynamic competitive conditions, they look for a dynamic management of their business processes to maintain their processes performance. To be competitive, companies hav...

Dynamics of ice nucleation on water repellent surfaces.

Science.gov (United States)

Alizadeh, Azar; Yamada, Masako; Li, Ri; Shang, Wen; Otta, Shourya; Zhong, Sheng; Ge, Liehui; Dhinojwala, Ali; Conway, Ken R; Bahadur, Vaibhav; Vinciquerra, A Joseph; Stephens, Brian; Blohm, Margaret L

2012-02-14

Prevention of ice accretion and adhesion on surfaces is relevant to many applications, leading to improved operation safety, increased energy efficiency, and cost reduction. Development of passive nonicing coatings is highly desirable, since current antiicing strategies are energy and cost intensive. Superhydrophobicity has been proposed as a lead passive nonicing strategy, yet the exact mechanism of delayed icing on these surfaces is not clearly understood. In this work, we present an in-depth analysis of ice formation dynamics upon water droplet impact on surfaces with different wettabilities. We experimentally demonstrate that ice nucleation under low-humidity conditions can be delayed through control of surface chemistry and texture. Combining infrared (IR) thermometry and high-speed photography, we observe that the reduction of water-surface contact area on superhydrophobic surfaces plays a dual role in delaying nucleation: first by reducing heat transfer and second by reducing the probability of heterogeneous nucleation at the water-substrate interface. This work also includes an analysis (based on classical nucleation theory) to estimate various homogeneous and heterogeneous nucleation rates in icing situations. The key finding is that ice nucleation delay on superhydrophobic surfaces is more prominent at moderate degrees of supercooling, while closer to the homogeneous nucleation temperature, bulk and air-water interface nucleation effects become equally important. The study presented here offers a comprehensive perspective on the efficacy of textured surfaces for nonicing applications.

Analysing Surface Exposure to Climate Dynamics in the Himalayas to Adopt a Planning Framework for Landslide Risk Reduction

Science.gov (United States)

Tiwari, A.

2017-12-01

Himalayas rank first in the inventory of most densely populated and congested high altitude mountain regions of the planet. The region is mostly characterized by inadequate infrastructure, lack of mitigation tools along with constraints of terrain undermining the carrying capacity and resilience of urban ecosystems. Moreover, climate change has increased vulnerability of poor and marginalized population living in rapidly urbanizing mountain towns to increased frequency and severity of risks from extreme weather events. Such events pose multifold threat by easily translating to hazards, without the ability to respond and mitigate. Additionally, the recent extreme climate dynamics such as rainfall patterns have influenced the natural rate of surface/slope processes in the Himalaya. The aim of the study was to analyze the extent of interaction between climate dynamics and upland surface to develop participatory planning framework for landslide risk reduction using Integral Geographic Information System (integral GIS). At this stage, the study is limited to only rainfall triggered landslides (RTL). The study region lies in the middle Himalayan range (Himachal). Research utilized terrain analysis tools in integral GIS and identified risk susceptible surface without: 1.adding to its (often) complex fragmentation, and 2. Interference in surface/slope processes. Analysis covered most of the relevant surface factors including geology, slope instability, infrastructure development, natural and urban drainage system, land-cover and land-use as well. The outcome included an exposure-reduced model of existing terrain and the surface-process accommodated by it, with the use of local technical tools available among the poor and fragile mountain community. The final participatory planning framework successfully harmonized people's perception and adaptation knowledge, and incorporated priorities of local authorities. This research is significant as it rises above the fundamental

Modeling thermal dynamics of active layer soils and near-surface permafrost using a fully coupled water and heat transport model

Science.gov (United States)

Jiang, Yueyang; Zhuang, Qianlai; O'Donnell, Jonathan A.

2012-01-01

Thawing and freezing processes are key components in permafrost dynamics, and these processes play an important role in regulating the hydrological and carbon cycles in the northern high latitudes. In the present study, we apply a well-developed soil thermal model that fully couples heat and water transport, to simulate the thawing and freezing processes at daily time steps across multiple sites that vary with vegetation cover, disturbance history, and climate. The model performance was evaluated by comparing modeled and measured soil temperatures at different depths. We use the model to explore the influence of climate, fire disturbance, and topography (north- and south-facing slopes) on soil thermal dynamics. Modeled soil temperatures agree well with measured values for both boreal forest and tundra ecosystems at the site level. Combustion of organic-soil horizons during wildfire alters the surface energy balance and increases the downward heat flux through the soil profile, resulting in the warming and thawing of near-surface permafrost. A projection of 21st century permafrost dynamics indicates that as the climate warms, active layer thickness will likely increase to more than 3 meters in the boreal forest site and deeper than one meter in the tundra site. Results from this coupled heat-water modeling approach represent faster thaw rates than previously simulated in other studies. We conclude that the discussed soil thermal model is able to well simulate the permafrost dynamics and could be used as a tool to analyze the influence of climate change and wildfire disturbance on permafrost thawing.

Chaos control of the micro-electro-mechanical resonator by using adaptive dynamic surface technology with extended state observer

International Nuclear Information System (INIS)

Luo, Shaohua; Sun, Quanping; Cheng, Wei

2016-01-01

This paper addresses chaos control of the micro-electro- mechanical resonator by using adaptive dynamic surface technology with extended state observer. To reveal the mechanism of the micro- electro-mechanical resonator, the phase diagrams and corresponding time histories are given to research the nonlinear dynamics and chaotic behavior, and Homoclinic and heteroclinic chaos which relate closely with the appearance of chaos are presented based on the potential function. To eliminate the effect of chaos, an adaptive dynamic surface control scheme with extended state observer is designed to convert random motion into regular motion without precise system model parameters and measured variables. Putting tracking differentiator into chaos controller solves the ‘explosion of complexity’ of backstepping and poor precision of the first-order filters. Meanwhile, to obtain high performance, a neural network with adaptive law is employed to approximate unknown nonlinear function in the process of controller design. The boundedness of all the signals of the closed-loop system is proved in theoretical analysis. Finally, numerical simulations are executed and extensive results illustrate effectiveness and robustness of the proposed scheme.

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

Science.gov (United States)

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

Processing and finishing of granite surfaces

OpenAIRE

Klich, J. (Jiří); Hlaváček, P. (Petr); Ščučka, J. (Jiří); Sitek, L. (Libor); Foldyna, J. (Josef); Georgiovská, L. (Lucie); Souček, K. (Kamil); Staš, L. (Lubomír); Bortolussi, A.

2013-01-01

The article deals with granite surface processing and finishing by various methods including bush hammering, flaming, polishing, continuous and pulsating water jetting. Both optical and CT X-ray methods are used for analysis of surface and subsurface areas of tested samples. Advantages of pulsating water jetting compared to other techniques are discussed.

He-atom surface scattering apparatus for studies of crystalline surface dynamics. Progress report, May 1, 1985-April 30, 1986

International Nuclear Information System (INIS)

1986-01-01

The primary goal of this grant is the construction of a state-of-the-art He atom-crystal surface scattering apparatus which will be capable of measuring both elastic and inelastic scattering of He atoms from crystal surfaces of metals, semiconductors and insulators. First, the apparatus will be constructed and characterized, after which a program of studies on the surface dynamics of a variety of crystal surfaces will be started. 6 refs., 2 figs

The dynamics of stochastic processes

DEFF Research Database (Denmark)

Basse-O'Connor, Andreas

In the present thesis the dynamics of stochastic processes is studied with a special attention to the semimartingale property. This is mainly motivated by the fact that semimartingales provide the class of the processes for which it is possible to define a reasonable stochastic calculus due...... to the Bichteler-Dellacherie Theorem. The semimartingale property of Gaussian processes is characterized in terms of their covariance function, spectral measure and spectral representation. In addition, representation and expansion of filtration results are provided as well. Special attention is given to moving...... average processes, and when the driving process is a Lévy or a chaos process the semimartingale property is characterized in the filtration spanned by the driving process and in the natural filtration when the latter is a Brownian motion. To obtain some of the above results an integrability of seminorm...

The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

Science.gov (United States)

Nguyen, Duc; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Girolami, Gregory S.; Lyding, Joseph; Gruebele, Martin

2014-11-01

Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB2 glass surface, two-state hopping of 1-2 nm diameter cooperatively rearranging regions or "clusters" occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how "mixed" features can show up in surface dynamics of glasses.

Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces

Energy Technology Data Exchange (ETDEWEB)

Argyris, Dr. Dimitrios [University of Oklahoma; Tummala, Dr. Naga Rajesh [University of Oklahoma; StrioloDr., A [Vanderbilt University; Cole, David R [ORNL

2008-01-01

The structure and dynamic properties of interfacial water at the graphite and silica solid surfaces were investigated using molecular dynamics simulations. The effect of surface properties on the characteristics of interfacial water was quantified by computing density profiles, radial distribution functions, surface density distributions, orientation order parameters, and residence and reorientation correlation functions. In brief, our results show that the surface roughness, chemical heterogeneity, and surface heterogeneous charge distribution affect the structural and dynamic properties of the interfacial water molecules, as well as their rate of exchange with bulk water. Most importantly, our results indicate the formation of two distinct water layers at the SiO2 surface covered by a large density of hydroxyl groups. Further analysis of the data suggests a highly confined first layer where the water molecules assume preferential hydrogen-down orientation and a second layer whose behavior and characteristics are highly dependent on those of the first layer through a well-organized hydrogen bond network. The results suggest that water-water interactions, in particular hydrogen bonds, may be largely responsible for macroscopic interfacial properties such as adsorption and contact angle.

Theoretical Studies of the Structure and the Dynamics on Clean and Chemisorbed Metal Surfaces

Science.gov (United States)

Yang, Liqiu

Molecular dynamics (MD) and lattice dynamics (LD) techniques are employed to investigate several phenomena related to the structure and vibrations at metal surfaces. The MD simulations are performed with the many-body interaction potentials obtained using the Embedded-Atom Method (EAM). As specific examples, we present the results for Ag(100) at 300 K and Cu(100) at 150 K, 300 K, and 600 K. The calculated frequencies and polarizations of all surface modes and resonances at the high-symmetry points in the two-dimensional Brillouin zone are in good agreement with available data, as well as, existing lattice dynamics results with force constants obtained from first-principles calculations. Our calculated surface relaxation is also in reasonable agreement with the data. We also test a much simpler lattice dynamics model with nearest neighbor central force interactions, and conclude that it can reproduce the main features of the phonon modes, but only when adjustable surface parameters are used. Additionally, the temperature dependent studies of the phonon line-widths and the mean-square displacement (MSD) of surface atoms are indicative of enhanced surface anharmonicity. On several chemisorbed metal surfaces, for which force constants are not available from first-principles calculations or the EAM, we perform lattice dynamics studies of phonon dispersion curves using simple force-constant models. These studies provide reliable mean-square displacement of surface atoms and can distinguish between possible reconstruction patterns, the results being insensitive to the exact values of the surface parameters. On c(2 times 2)S-Ni(100), it is found that the parallel component of the mean-square displacement for sulfur is around 50% larger than the vertical component, but for the mean-square displacement of oxygen atoms in the system c(2 times 2)O-Ni(100), the opposite is the case. As regards surface reconstruction, for both p(2 times 1)O-Ag(110) and p(2 times 1)O-Ni(110

Modification of the process dynamics in micro-EDM by means of an additional piezo-control system

Science.gov (United States)

Herzig, M.; Berger, T.; Schulze, H.-P.; Hackert-Oschätzchen, M.; Kröning, O.; Schubert, A.

2017-10-01

For the application of spark erosion in micro- and precision manufacturing, it is particularly important that small structures with small spark gaps can be machined in the range of a few micrometers. Due to the application of an additional high- dynamic piezo positioning system, smaller feed steps can be implemented which ensure a higher process stability. This additional feed system can be adapted to existing feed systems, whereby the process variable to be influenced is the spark gap. The primary feed system does not have to be directly influenced. The article shows how the structures of parallel regulation circuits for such operating piezo positioning systems are constructed and how they can improve the productivity, the machining accuracy and the surface quality. A selected example shows how the structural design of the highly dynamic system can be designed for different process parameters of industrial basic systems.

Near Space Hypersonic Unmanned Aerial Vehicle Dynamic Surface Backstepping Control Design

Directory of Open Access Journals (Sweden)

Jinyong YU

2014-07-01

Full Text Available Compared with traditional aircraft, the near space hypersonic unmanned aerial vehicle control system design must deal with the extra prominent dynamics characters, which are differ from the traditional aircrafts control system design. A new robust adaptive control design method is proposed for one hypersonic unmanned aerial vehicle (HSUAV uncertain MIMO nonaffine block control system by using multilayer neural networks, feedback linearization technology, and dynamic surface backstepping. Multilayer neural networks are used to compensate the influence from the uncertain, which designs the robust terms to solve the problem from approach error. Adaptive backstepping is adopted designed to ensure control law, the dynamic surface control strategy to eliminate “the explosion of terms” by introducing a series of first order filters to obtain the differentiation of the virtual control inputs. Finally, nonlinear six-degree-of-freedom (6-DOF numerical simulation results for a HSUAV model are presented to demonstrate the effectiveness of the proposed method.

Implementation of surface hopping molecular dynamics using semiempirical methods

International Nuclear Information System (INIS)

Fabiano, E.; Keal, T.W.; Thiel, W.

2008-01-01

A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained

Surface dynamics in allosteric regulation of protein-protein interactions: modulation of calmodulin functions by Ca2+.

Directory of Open Access Journals (Sweden)

Yosef Y Kuttner

2013-04-01

Full Text Available Knowledge of the structural basis of protein-protein interactions (PPI is of fundamental importance for understanding the organization and functioning of biological networks and advancing the design of therapeutics which target PPI. Allosteric modulators play an important role in regulating such interactions by binding at site(s orthogonal to the complex interface and altering the protein's propensity for complex formation. In this work, we apply an approach recently developed by us for analyzing protein surfaces based on steered molecular dynamics simulation (SMD to the study of the dynamic properties of functionally distinct conformations of a model protein, calmodulin (CaM, whose ability to interact with target proteins is regulated by the presence of the allosteric modulator Ca(2+. Calmodulin is a regulatory protein that acts as an intracellular Ca(2+ sensor to control a wide variety of cellular processes. We demonstrate that SMD analysis is capable of pinpointing CaM surfaces implicated in the recognition of both the allosteric modulator Ca(2+ and target proteins. Our analysis of changes in the dynamic properties of the CaM backbone elicited by Ca(2+ binding yielded new insights into the molecular mechanism of allosteric regulation of CaM-target interactions.

The socially-dynamic entrepreneurial process

DEFF Research Database (Denmark)

Bjerregaard, Toke; Lauring, Jakob

2012-01-01

Large shares of the entrepreneurship research are informed by two central lines of thought. One focuses on the role of formal and informal social networks for mobilising resources and obtaining information about new markets and opportunities. The other conceives of individual personality traits o....... The article thus proposes an approach integrating the social and subjective levels of analysis as part of the same socially-dynamic entrepreneurial process....... or cognitive schemes as the independent variable behind entrepreneurial activity. Elaborating on the socially-dynamic perspectives of anthropological theories, this article presents a coherent theoretical framework for entrepreneurship research embracing the social dimensions as well as individual factors...

Towards understanding how surface life can affect interior geological processes: a non-equilibrium thermodynamics approach

Directory of Open Access Journals (Sweden)

J. G. Dyke

2011-06-01

Full Text Available Life has significantly altered the Earth's atmosphere, oceans and crust. To what extent has it also affected interior geological processes? To address this question, three models of geological processes are formulated: mantle convection, continental crust uplift and erosion and oceanic crust recycling. These processes are characterised as non-equilibrium thermodynamic systems. Their states of disequilibrium are maintained by the power generated from the dissipation of energy from the interior of the Earth. Altering the thickness of continental crust via weathering and erosion affects the upper mantle temperature which leads to changes in rates of oceanic crust recycling and consequently rates of outgassing of carbon dioxide into the atmosphere. Estimates for the power generated by various elements in the Earth system are shown. This includes, inter alia, surface life generation of 264 TW of power, much greater than those of geological processes such as mantle convection at 12 TW. This high power results from life's ability to harvest energy directly from the sun. Life need only utilise a small fraction of the generated free chemical energy for geochemical transformations at the surface, such as affecting rates of weathering and erosion of continental rocks, in order to affect interior, geological processes. Consequently when assessing the effects of life on Earth, and potentially any planet with a significant biosphere, dynamical models may be required that better capture the coupled nature of biologically-mediated surface and interior processes.

Dynamic Surface Adaptive Robust Control of Unmanned Marine Vehicles with Disturbance Observer

Directory of Open Access Journals (Sweden)

Pengchao Zhang

2018-01-01

Full Text Available This paper presents a dynamic surface adaptive robust control method with disturbance observer for unmanned marine vehicles (UMV. It uses adaptive law to estimate and compensate the disturbance observer error. Dynamic surface is introduced to solve the “differential explosion” caused by the virtual control derivation in traditional backstepping method. The final controlled system is proved to be globally uniformly bounded based on Lyapunov stability theory. Simulation results illustrate the effectiveness of the proposed controller, which can realize the three-dimensional trajectory tracking for UMV with the systematic uncertainty and time-varying disturbances.

Safety, Liveness and Run-time Refinement for Modular Process-Aware Information Systems with Dynamic Sub Processes

DEFF Research Database (Denmark)

Debois, Søren; Hildebrandt, Thomas; Slaats, Tijs

2015-01-01

and verification of flexible, run-time adaptable process-aware information systems, moved into practice via the Dynamic Condition Response (DCR) Graphs notation co-developed with our industrial partner. Our key contributions are: (1) A formal theory of dynamic sub-process instantiation for declarative, event......We study modularity, run-time adaptation and refinement under safety and liveness constraints in event-based process models with dynamic sub-process instantiation. The study is part of a larger programme to provide semantically well-founded technologies for modelling, implementation......-based processes under safety and liveness constraints, given as the DCR* process language, equipped with a compositional operational semantics and conservatively extending the DCR Graphs notation; (2) an expressiveness analysis revealing that the DCR* process language is Turing-complete, while the fragment cor...

Air plasma processing of poly(methyl methacrylate) micro-beads: Surface characterisations

International Nuclear Information System (INIS)

Liu Chaozong; Cui Naiyi; Osbeck, Susan; Liang He

2012-01-01

Highlights: ► PMMA micro-beads were processed using a rotary air plasma reactor. ► Surface chemistry and surface texture of PMMA micro-beads were characterised. ► Surface wettability was evaluated using “floating” water contact angle method. ► Surface oxidation and texture changes induced by air plasma attributed to the improvement of surface wettability. - Abstract: This paper reports the surface processing of poly(methyl methacrylate) (PMMA) micro-beads by using a rotary air plasma reactor, and its effects on surface properties. The surface properties, including surface wettability, surface chemistry and textures of the PMMA beads, were characterised. It was observed that the air plasma processing can improve the surface wettability of the PMMA microbeads significantly. A 15 min plasma processing can reduce the surface water contact angle of PMMA beads to about 50° from its original value of 80.3°. This was accompanied by about 8% increase in surface oxygen concentration as confirmed by XPS analysis. The optical profilometry examination revealed the air plasma processing resulted in a rougher surface that has a “delicate” surface texture. It is concluded that the surface chemistry and texture, induced by air plasma processing, co-contributed to the surface wettability improvement of PMMA micro-beads.

Electrolytic plasma processing of steel surfaces

International Nuclear Information System (INIS)

Bejar, M.A; Araya, R.N; Baeza, B

2006-01-01

The thermo-chemical treatments of steels with plasma is normally carried out in low-pressure ionized gaseous atmospheres. Among the treatments used most often are: nitruration, carburization and boronized. A plasma can also generate at atmospheric pressure. One way to produce it is with an electrochemical cell that works at a relatively high inter-electrode voltage and under conditions of heavy gas generation. This type of plasma is known as electrolytic plasma. This work studies the feasibility of using electrolytic plasma for the surface processing of steels. Two processes were selected: boronized and nitruration., for the hardening of two types of steel: one with low carbon (1020) and one with low alloy (4140). In the case of the nitruration, the 1020 steel was first aluminized. The electrolytes were aqueous solutions of borax for the boronizing and urea for the nitruration. The electrolytic plasmas were classified qualitatively, in relation with their luminosity by low, medium and high intensity. The boronizing was carried out with low intensity plasmas for a period of one hour. The nitruration was performed with plasmas of different intensities and for period of a few minutes to half an hour. The test pieces processed by electrolytic plasma were characterized by micro-hardness tests and X-ray diffraction. The maximum surface hardnesses obtained for the 1020 and 4140 steels were the following: 300 and 700 HV for the boronizing, and 1650 and 1200 HV for the nitruration, respectively. The utilization of an electrolytic plasma permits the surface processing of steels, noticeably increasing their hardness. With this type of plasma some thermo-chemical surface treatments can be done very rapidly as well (CW)

Surface processing: existing and potential applications of ultraviolet light.

Science.gov (United States)

Manzocco, Lara; Nicoli, Maria Cristina

2015-01-01

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

Coupled slow and fast surface dynamics in an electrocatalytic oscillator: Model and simulations

International Nuclear Information System (INIS)

Nascimento, Melke A.; Nagao, Raphael; Eiswirth, Markus; Varela, Hamilton

2014-01-01

The co-existence of disparate time scales is pervasive in many systems. In particular for surface reactions, it has been shown that the long-term evolution of the core oscillator is decisively influenced by slow surface changes, such as progressing deactivation. Here we present an in-depth numerical investigation of the coupled slow and fast surface dynamics in an electrocatalytic oscillator. The model consists of four nonlinear coupled ordinary differential equations, investigated over a wide parameter range. Besides the conventional bifurcation analysis, the system was studied by means of high-resolution period and Lyapunov diagrams. It was observed that the bifurcation diagram changes considerably as the irreversible surface poisoning evolves, and the oscillatory region shrinks. The qualitative dynamics changes accordingly and the chaotic oscillations are dramatically suppressed. Nevertheless, periodic cascades are preserved in a confined region of the resistance vs. voltage diagram. Numerical results are compared to experiments published earlier and the latter reinterpreted. Finally, the comprehensive description of the time-evolution in the period and Lyapunov diagrams suggests further experimental studies correlating the evolution of the system's dynamics with changes of the catalyst structure

Landlab: an Open-Source Python Library for Modeling Earth Surface Dynamics

Science.gov (United States)

Gasparini, N. M.; Adams, J. M.; Hobley, D. E. J.; Hutton, E.; Nudurupati, S. S.; Istanbulluoglu, E.; Tucker, G. E.

2016-12-01

Landlab is an open-source Python modeling library that enables users to easily build unique models to explore earth surface dynamics. The Landlab library provides a number of tools and functionalities that are common to many earth surface models, thus eliminating the need for a user to recode fundamental model elements each time she explores a new problem. For example, Landlab provides a gridding engine so that a user can build a uniform or nonuniform grid in one line of code. The library has tools for setting boundary conditions, adding data to a grid, and performing basic operations on the data, such as calculating gradients and curvature. The library also includes a number of process components, which are numerical implementations of physical processes. To create a model, a user creates a grid and couples together process components that act on grid variables. The current library has components for modeling a diverse range of processes, from overland flow generation to bedrock river incision, from soil wetting and drying to vegetation growth, succession and death. The code is freely available for download (https://github.com/landlab/landlab) or can be installed as a Python package. Landlab models can also be built and run on Hydroshare (www.hydroshare.org), an online collaborative environment for sharing hydrologic data, models, and code. Tutorials illustrating a wide range of Landlab capabilities such as building a grid, setting boundary conditions, reading in data, plotting, using components and building models are also available (https://github.com/landlab/tutorials). The code is also comprehensively documented both online and natively in Python. In this presentation, we illustrate the diverse capabilities of Landlab. We highlight existing functionality by illustrating outcomes from a range of models built with Landlab - including applications that explore landscape evolution and ecohydrology. Finally, we describe the range of resources available for new

Atomistic interactions of clusters on surfaces using molecular dynamics and hyper molecular dynamics

International Nuclear Information System (INIS)

Sanz-Navarro, Carlos F.

2002-01-01

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 MD simulation can be extended. A correct mathematical basis for the iterative method is derived. It is found that one of the iterative methods, upon which hyper-lD is based, is very likely to fail in high-dimensional situations because it requires a too expensive convergence. Two new approximations to the hyper-MD approach are proposed, which reduce the computational effort considerably. Both approaches, although not exact, can help to search for some of the most likely transitions in the system. Some examples are given to illustrate this. (author)

Moist Orographic Convection: Physical Mechanisms and Links to Surface-Exchange Processes

Directory of Open Access Journals (Sweden)

Daniel J. Kirshbaum

2018-02-01

Full Text Available This paper reviews the current understanding of moist orographic convection and its regulation by surface-exchange processes. Such convection tends to develop when and where moist instability coincides with sufficient terrain-induced ascent to locally overcome convective inhibition. The terrain-induced ascent can be owing to mechanical (airflow over or around an obstacle and/or thermal (differential heating over sloping terrain forcing. For the former, the location of convective initiation depends on the dynamical flow regime. In “unblocked” flows that ascend the barrier, the convection tends to initiate over the windward slopes, while in “blocked” flows that detour around the barrier, the convection tends to initiate upstream and/or downstream of the high terrain where impinging flows split and rejoin, respectively. Processes that destabilize the upstream flow for mechanically forced moist convection include large-scale moistening and ascent, positive surface sensible and latent heat fluxes, and differential advection in baroclinic zones. For thermally forced flows, convective initiation is driven by thermally direct circulations with sharp updrafts over or downwind of the mountain crest (daytime or foot (nighttime. Along with the larger-scale background flow, local evapotranspiration and transport of moisture, as well as thermodynamic heterogeneities over the complex terrain, regulate moist instability in such events. Longstanding limitations in the quantitative understanding of related processes, including both convective preconditioning and initiation, must be overcome to improve the prediction of this convection, and its collective effects, in weather and climate models.

Impact of dynamic vegetation phenology on the simulated pan-Arctic land surface state

Science.gov (United States)

Teufel, Bernardo; Sushama, Laxmi; Arora, Vivek K.; Verseghy, Diana

2018-03-01

The pan-Arctic land surface is undergoing rapid changes in a warming climate, with near-surface permafrost projected to degrade significantly during the twenty-first century. Vegetation-related feedbacks have the potential to influence the rate of degradation of permafrost. In this study, the impact of dynamic phenology on the pan-Arctic land surface state, particularly near-surface permafrost, for the 1961-2100 period, is assessed by comparing two simulations of the Canadian Land Surface Scheme (CLASS)—one with dynamic phenology, modelled using the Canadian Terrestrial Ecosystem Model (CTEM), and the other with prescribed phenology. These simulations are forced by atmospheric data 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 to available observational estimates of plant area index, spatial distribution of permafrost and active layer thickness suggests that the model captures reasonably well the overall distribution of vegetation and permafrost. It is shown that the most important impact of dynamic phenology on the land surface occurs through albedo and it is demonstrated for the first time that vegetation control on albedo during late spring and early summer has the highest potential to impact the degradation of permafrost. While both simulations show extensive near-surface permafrost degradation by the end of the twenty-first century, the strong projected response of vegetation to climate warming and increasing CO2 concentrations in the coupled simulation results in accelerated permafrost degradation in the northernmost continuous permafrost regions.

Memory effects in nonadiabatic molecular dynamics at metal surfaces

DEFF Research Database (Denmark)

Olsen, Thomas; Schiøtz, Jakob

2010-01-01

We study the effect of temporal correlation in a Langevin equation describing nonadiabatic dynamics at metal surfaces. For a harmonic oscillator, the Langevin equation preserves the quantum dynamics exactly and it is demonstrated that memory effects are needed in order to conserve the ground state...... energy of the oscillator. We then compare the result of Langevin dynamics in a harmonic potential with a perturbative master equation approach and show that the Langevin equation gives a better description in the nonperturbative range of high temperatures and large friction. Unlike the master equation......, this approach is readily extended to anharmonic potentials. Using density functional theory, we calculate representative Langevin trajectories for associative desorption of N-2 from Ru(0001) and find that memory effects lower the dissipation of energy. Finally, we propose an ab initio scheme to calculate...

Thermal dynamics of silver clusters grown on rippled silica surfaces

Energy Technology Data Exchange (ETDEWEB)

Bhatnagar, Mukul, E-mail: mkbh10@gmail.com [FCIPT, Institute for Plasma Research, Gandhinagar, Gujarat (India); Nirma University, Ahmedabad, Gujarat (India); Ranjan, Mukesh [FCIPT, Institute for Plasma Research, Gandhinagar, Gujarat (India); Nirma University, Ahmedabad, Gujarat (India); Jolley, Kenny; Lloyd, Adam; Smith, Roger [Dept. of Mathematical Sciences, Loughborough University, Leicestershire LE11 3TU (United Kingdom); Mukherjee, Subroto [FCIPT, Institute for Plasma Research, Gandhinagar, Gujarat (India); Nirma University, Ahmedabad, Gujarat (India)

2017-02-15

Highlights: • Low energy oblique angle ion bombardment forms ripple pattern on silicon surface. • The ripple patterns have wavelengths between 20 and 45 nm and correspondingly low height. • Silver nanoparticles have been deposited at an angle of 70° on patterned silicon templates. • The as-deposited np are annealed in vacuo at temperature of 573 K for a time duration of 1 h. • MD simulation is used to model the process and compare the results to the experiment. • Results show that silver clusters grow preferentially along parallel to the rippled surface. • Mobility of silver atoms depends on the site to which they are bonded on this amorphous surface. • MD simulations show contour ordered coalescence which is dependent on ripple periodicity. - Abstract: Silver nanoparticles have been deposited on silicon rippled patterned templates at an angle of incidence of 70° to the surface normal. The templates are produced by oblique incidence argon ion bombardment and as the fluence increases, the periods and heights of the structures increase. Structures with periods of 20 nm, 35 nm and 45 nm have been produced. Moderate temperature vacuum annealing shows the phenomenon of cluster coalescence following the contour of the more exposed faces of the ripple for the case of 35 nm and 45 nm but not at 20 nm where the silver aggregates into larger randomly distributed clusters. In order to understand this effect, the morphological changes of silver nanoparticles deposited on an asymmetric rippled silica surface are investigated through the use of molecular dynamics simulations for different deposition angles of incidence between 0° and 70° and annealing temperatures between 500 K and 900 K. Near to normal incidence, clusters are observed to migrate over the entire surface but for deposition at 70°, a similar patterning is observed as in the experiment. The random distribution of clusters for the periodicity ≈ of 20 nm is linked to the geometry of the silica

Accelerating solving the dynamic multi-objective nework design problem using response surface methods

NARCIS (Netherlands)

Wismans, Luc Johannes Josephus; van Berkum, Eric C.; Bliemer, Michiel C.J.; Viti, F.; Immers, B.; Tampere, C.

2011-01-01

Multi objective optimization of externalities of traffic solving a network design problem in which Dynamic Traffic Management measures are used, is time consuming while heuristics are needed and solving the lower level requires solving the dynamic user equilibrium problem. Use of response surface

Free-Surface flow dynamics and its effect on travel time distribution in unsaturated fractured zones - findings from analogue percolation experiments

Science.gov (United States)

Noffz, Torsten; Kordilla, Jannes; Dentz, Marco; Sauter, Martin

2017-04-01

Flow in unsaturated fracture networks constitutes a high potential for rapid mass transport and can therefore possibly contributes to the vulnerability of aquifer systems. Numerical models are generally used to predict flow and transport and have to reproduce various complex effects of gravity-driven flow dynamics. However, many classical volume-effective modelling approaches often do not grasp the non-linear free surface flow dynamics and partitioning behaviour at fracture intersections in unsaturated fracture networks. Better process understanding can be obtained by laboratory experiments, that isolate single aspects of the mass partitioning process, which influence travel time distributions and allow possible cross-scale applications. We present a series of percolation experiments investigating partitioning dynamics of unsaturated multiphase flow at an individual horizontal fracture intersection. A high precision multichannel dispenser is used to establish gravity-driven free surface flow on a smooth and vertical PMMA (poly(methyl methacrylate)) surface at rates ranging from 1.5 to 4.5 mL/min to obtain various flow modes (droplets; rivulets). Cubes with dimensions 20 x 20 x 20 cm are used to create a set of simple geometries. A digital balance provides continuous real-time cumulative mass bypassing the network. The influence of variable flow rate, atmospheric pressure and temperature on the stability of flow modes is shown in single-inlet experiments. Droplet and rivulet flow are delineated and a transition zone exhibiting mixed flow modes can be determined. Furthermore, multi-inlet setups with constant total inflow rates are used to reduce variance and the effect of erratic free-surface flow dynamics. Investigated parameters include: variable aperture widths df, horizontal offsets dv of the vertical fracture surface and alternating injection methods for both droplet and rivulet flow. Repetitive structures with several horizontal fractures extend arrival times

Musashi dynamic image processing system

International Nuclear Information System (INIS)

Murata, Yutaka; Mochiki, Koh-ichi; Taguchi, Akira

1992-01-01

In order to produce transmitted neutron dynamic images using neutron radiography, a real time system called Musashi dynamic image processing system (MDIPS) was developed to collect, process, display and record image data. The block diagram of the MDIPS is shown. The system consists of a highly sensitive, high resolution TV camera driven by a custom-made scanner, a TV camera deflection controller for optimal scanning, which adjusts to the luminous intensity and the moving speed of an object, a real-time corrector to perform the real time correction of dark current, shading distortion and field intensity fluctuation, a real time filter for increasing the image signal to noise ratio, a video recording unit and a pseudocolor monitor to realize recording in commercially available products and monitoring by means of the CRTs in standard TV scanning, respectively. The TV camera and the TV camera deflection controller utilized for producing still images can be applied to this case. The block diagram of the real-time corrector is shown. Its performance is explained. Linear filters and ranked order filters were developed. (K.I.)

Dynamic Leidenfrost temperature on micro-textured surfaces: Acoustic wave absorption into thin vapor layer

Science.gov (United States)

Jerng, Dong Wook; Kim, Dong Eok

2018-01-01

The dynamic Leidenfrost phenomenon is governed by three types of pressure potentials induced via vapor hydrodynamics, liquid dynamic pressure, and the water hammer effect resulting from the generation of acoustic waves at the liquid-vapor interface. The prediction of the Leidenfrost temperature for a dynamic droplet needs quantitative evaluation and definition for each of the pressure fields. In particular, the textures on a heated surface can significantly affect the vapor hydrodynamics and the water hammer pressure. We present a quantitative model for evaluating the water hammer pressure on micro-textured surfaces taking into account the absorption of acoustic waves into the thin vapor layer. The model demonstrates that the strength of the acoustic flow into the liquid droplet, which directly contributes to the water hammer pressure, depends on the magnitude of the acoustic resistance (impedance) in the droplet and the vapor region. In consequence, the micro-textures of the surface and the increased spacing between them reduce the water hammer coefficient ( kh ) defined as the ratio of the acoustic flow into the droplet to total generated flow. Aided by numerical calculations that solve the laminar Navier-Stokes equation for the vapor flow, we also predict the dynamic Leidenfrost temperature on a micro-textured surface with reliable accuracy consistent with the experimental data.

Ocean current surface measurement using dynamic elevations obtained by the GEOS-3 radar altimeter

Science.gov (United States)

Leitao, C. D.; Huang, N. E.; Parra, C. G.

1977-01-01

Remote Sensing of the ocean surface from the GEOS-3 satellite using radar altimeter data has confirmed that the altimeter can detect the dynamic ocean topographic elevations relative to an equipotential surface, thus resulting in a reliable direct measurement of the ocean surface. Maps of the ocean dynamic topography calculated over a one month period and with 20 cm contour interval are prepared for the last half of 1975. The Gulf Stream is observed by the rapid slope change shown by the crowding of contours. Cold eddies associated with the current are seen as roughly circular depressions.

Linking Polymer Dynamics to Melt Processing

Indian Academy of Sciences (India)

Ashish Lele

Linking Polymer Dynamics to Melt Processing. Ashish Lele. NaUonal Chemical Laboratory, Pune ak.lele@ncl.res.in www.cfpegroup.net. Mid-‐Year MeeUng July 2-‐3, 2010. Indian Academy of Sciences, Bangalore ...

The global distribution and dynamics of surface soil moisture

Science.gov (United States)

McColl, Kaighin A.; Alemohammad, Seyed Hamed; Akbar, Ruzbeh; Konings, Alexandra G.; Yueh, Simon; Entekhabi, Dara

2017-01-01

Surface soil moisture has a direct impact on food security, human health and ecosystem function. It also plays a key role in the climate system, and the development and persistence of extreme weather events such as droughts, floods and heatwaves. However, sparse and uneven observations have made it difficult to quantify the global distribution and dynamics of surface soil moisture. Here we introduce a metric of soil moisture memory and use a full year of global observations from NASA's Soil Moisture Active Passive mission to show that surface soil moisture--a storage believed to make up less than 0.001% of the global freshwater budget by volume, and equivalent to an, on average, 8-mm thin layer of water covering all land surfaces--plays a significant role in the water cycle. Specifically, we find that surface soil moisture retains a median 14% of precipitation falling on land after three days. Furthermore, the retained fraction of the surface soil moisture storage after three days is highest over arid regions, and in regions where drainage to groundwater storage is lowest. We conclude that lower groundwater storage in these regions is due not only to lower precipitation, but also to the complex partitioning of the water cycle by the surface soil moisture storage layer at the land surface.

In-situ investigations of corrosion processes on glass and metal surfaces by scanning probe microscopy (SPM)

International Nuclear Information System (INIS)

Nicolussi-Leck, G.

1996-09-01

The corrosion of potash-lime-silica glass was observed in-situ by AFM (atomic force microscopy) for the first time. The topographic changes with time due to the interaction of a replica glass with the ambient atmosphere were studied. A comparison of dynamic mode AFM and static mode AFM has demonstrated their potential for the investigation of soft, sensitive specimens. A combination of both methods yielded a correlation between structural changes during the corrosion process and different corrosion products on glass. The activation of surface reactions by the tip touching the surface could be observed with dynamic mode AFM. In-situ sample preparation and introduction of a defined atmosphere consisting of nitrogen with adjustable amounts of relative humidity and varying contents of SO 2 and NO 2 allowed model studies of the atmospheric corrosion. A replica glass with medieval composition was used in order to investigate the impact of the above described conditions. Besides the influence of the relative humidity the effects of SO 2 and NO 2 as well as their, synergistic effects could be studied. The evaluation of the phase signal in dynamic mode AFM in addition to the topographic information allowed the identification of humid domains in and on corrosion products, respectively. The observed contrast and thus the adhesion forces, are mainly related to the different water coverage of the surface regions or the hydroscopic properties, respectively. Furthermore, the topographic changes of copper-nickel, and palladium surfaces exposed to humidified nitrogen with SO 2 have been observed in-situ. Contrary to the assumption of the metal surfaces being covered by a homogeneous layer of corrosion products, distinct clusters of products could be observed. In case of different kinds of products these clusters were arranged adjacent to each other rather than in different stacked layers. (author)

Dynamic Disturbance Processes Create Dynamic Lek Site Selection in a Prairie Grouse.

Directory of Open Access Journals (Sweden)

Torre J Hovick

Full Text Available It is well understood that landscape processes can affect habitat selection patterns, movements, and species persistence. These selection patterns may be altered or even eliminated as a result of changes in disturbance regimes and a concomitant management focus on uniform, moderate disturbance across landscapes. To assess how restored landscape heterogeneity influences habitat selection patterns, we examined 21 years (1991, 1993-2012 of Greater Prairie-Chicken (Tympanuchus cupido lek location data in tallgrass prairie with restored fire and grazing processes. Our study took place at The Nature Conservancy's Tallgrass Prairie Preserve located at the southern extent of Flint Hills in northeastern Oklahoma. We specifically addressed stability of lek locations in the context of the fire-grazing interaction, and the environmental factors influencing lek locations. We found that lek locations were dynamic in a landscape with interacting fire and grazing. While previous conservation efforts have treated leks as stable with high site fidelity in static landscapes, a majority of lek locations in our study (i.e., 65% moved by nearly one kilometer on an annual basis in this dynamic setting. Lek sites were in elevated areas with low tree cover and low road density. Additionally, lek site selection was influenced by an interaction of fire and patch edge, indicating that in recently burned patches, leks were located near patch edges. These results suggest that dynamic and interactive processes such as fire and grazing that restore heterogeneity to grasslands do influence habitat selection patterns in prairie grouse, a phenomenon that is likely to apply throughout the Greater Prairie-Chicken's distribution when dynamic processes are restored. As conservation moves toward restoring dynamic historic disturbance patterns, it will be important that siting and planning of anthropogenic structures (e.g., wind energy, oil and gas and management plans not view lek

Dynamics of H2 on Ti/Al(100) surfaces

NARCIS (Netherlands)

Chen, Jian-Cheng

2011-01-01

What is the catalytic role played by titanium in the hydrogen storage material NaAlH4? This thesis aims at unraveling the dynamics of an elementary reaction: H2 dissociation on Ti/Al(100) surfaces. Although this reaction is not the rate limiting step in the hydrogen storage of NaAlH4, it is an

Fast pulsing dynamics of a vertical-cavity surface-emitting laser operating in the low-frequency fluctuation regime

International Nuclear Information System (INIS)

Sciamanna, M.; Rogister, F.; Megret, P.; Blondel, M.; Masoller, C.; Abraham, N. B.

2003-01-01

We analyze the dynamics of a vertical-cavity surface-emitting laser with optical feedback operating in the low-frequency fluctuation regime. By focusing on the fast pulsing dynamics, we show that the two linearly polarized modes of the laser exhibit two qualitatively different behaviors: they emit pulses in phase just after a power dropout and they emit pulses out of phase after the recovery process of the output power. As a consequence, two distinct statistical distributions of the fast pulsating total intensity are observed, either monotonically decaying from the noise level or peaked around the mean intensity value. We further show that gain self-saturation of the lasing transition strongly modifies the shape of the intensity distribution

Modelling for Near-Surface Transport Dynamics of Hydrogen of Plasma Facing Materials by use of Cellular Automaton

International Nuclear Information System (INIS)

Shimura, K.; Terai, T.; Yamawaki, M.

2003-01-01

In this study, the kinetics of desorption of adsorbed hydrogen from an ideal metallic surface is modelled in Cellular Automaton (CA). The modelling is achieved by downgrading the surface to one dimension. The model consists of two parts that are surface migration and desorption. The former is attained by randomly sorting the particles at each time, the latter is realised by modelling the thermally-activated process. For the verification of this model, thermal desorption is simulated then the comparison with the chemical kinetics is carried out. Excellent agreement is observed from the result. The results show that this model is reasonable to express the recombinative desorption of two chemisorbed adatoms. Though, the application of this model is limited to the second-order reaction case. But it can be believed that the groundwork of modelling the transport dynamics of hydrogen through the surface under complex conditions is established

Climbing Robot for Ferromagnetic Surfaces with Dynamic Adjustment of the Adhesion System

Directory of Open Access Journals (Sweden)

Manuel F. Silva

2012-01-01

Full Text Available This paper presents a climbing robot with wheeled locomotion and adhesion through permanent magnets, developed with the intention of being used in the inspection of different types of man-made ferromagnetic structures, such as towers for wind turbines, fuel storage tanks, and ship hulls. In this paper are presented the main considerations thought for its project, as well as several constructive aspects, among which are detailed its mechanical and electrical construction, the implemented control architecture, and the human-machine interface developed for the manual and automatic control of the vehicle while in operation. Although it can be manually controlled, the vehicle is designed to have a semiautonomous behavior, allowing a remote inspection process controlled by a technician, this way reducing the risks associated with the human inspection of tall structures and ATEX places. The distinguishing characteristic of this robot is its dynamic adjustment system of the permanent magnets in order to assure the machine adhesion to the surfaces, even when crossing slightly irregular and curved surfaces with a large radius.

DYNSIR; A dynamic simulator for the chemical process

International Nuclear Information System (INIS)

Park, Hyun Soo; Yoo, Jae Hyung; Byeon, Kee Hoh; Park, Jeong Hwa; Park, Seong Won

1990-03-01

A program code for dynamic simulation of arbitrary chemical process, called DYNSIR, is developed. The code can simulate rather arbitrary arrangements of individual chemical processing units whose models are described by ordinary differential equations. The code structure to handle input/output, memory and data management, numerical interactive or predetermined changes in parameter values during the simulation. Individual model is easy to maintain since the modular approach is used. The integration routine is highly effective because of the development of algorithm for modular integration method using the cubic spline. DYNSIR's data structures are not the index but the pointer structure. This pointer structure allows the dynamic memory allocation for the memory management. The dynamic memory allocation methods is to minimize the amount of memories and to overcome the limitation of the number of variables to be used. Finally, it includes various functions, such as the input preprocessor, the effective error processing, and plotting and reporting routines. (author)

Performance enhanced design of chaos controller for the mechanical centrifugal flywheel governor system via adaptive dynamic surface control

Directory of Open Access Journals (Sweden)

Shaohua Luo

2016-09-01

Full Text Available This paper addresses chaos suppression of the mechanical centrifugal flywheel governor system with output constraint and fully unknown parameters via adaptive dynamic surface control. To have a certain understanding of chaotic nature of the mechanical centrifugal flywheel governor system and subsequently design its controller, the useful tools like the phase diagrams and corresponding time histories are employed. By using tangent barrier Lyapunov function, a dynamic surface control scheme with neural network and tracking differentiator is developed to transform chaos oscillation into regular motion and the output constraint rule is not broken in whole process. Plugging second-order tracking differentiator into chaos controller tackles the “explosion of complexity” of backstepping and improves the accuracy in contrast with the first-order filter. Meanwhile, Chebyshev neural network with adaptive law whose input only depends on a subset of Chebyshev polynomials is derived to learn the behavior of unknown dynamics. The boundedness of all signals of the closed-loop system is verified in stability analysis. Finally, the results of numerical simulations illustrate effectiveness and exhibit the superior performance of the proposed scheme by comparing with the existing ADSC method.

Microstructure and Texture in Surface Deformation Layer of Al-Zn-Mg-Cu Alloy Processed by Milling

Directory of Open Access Journals (Sweden)

CHEN Yanxia

2017-12-01

Full Text Available The microstructural and crystallographic features of the surface deformation layer in Al-Zn-Mg-Cu alloy induced by milling were investigated by means of transmission electron microscopy (TEM and precession electron diffraction (PED assisted nanoscale orientation mapping. The result shows that the surface deformation layer is composed by the top surface of equiaxed nanograins/ultrafine grains and the subsurface of lamellar nanograins/ultrafine grains surrounded by coarse grain boundary precipitates (GBPs. The recrystallized nanograins/ultrafine grains in the deformation layer show direct evidence that dynamic recrystallization plays an important role in grain refining process. The GBPs and grain interior precipitates (GIPs show a great difference in size and density with the matrix due to the thermally and mechanically induced precipitate redistribution. The crystallographic texture of the surface deformation layer is proved to be a mixture of approximate copper{112}, rotated cube{001} and F {111}. The severe shear deformation of the surface induced by milling is responsible for the texture evolution.

Experiments in water-macrophyte systems to uncover the dynamics of pesticide mitigation processes in vegetated surface waters/streams.

Science.gov (United States)

Stang, Christoph; Bakanov, Nikita; Schulz, Ralf

2016-01-01

Knowledge on the dynamics and the durability of the processes governing the mitigation of pesticide loads by aquatic vegetation in vegetated streams, which are characterized by dynamic discharge regimes and short chemical residence times, is scarce. In a static long-term experiment (48 h), the dissipation of five pesticides from the aqueous phase followed a biphasic pattern in the presence of aquatic macrophytes. A dynamic concentration decrease driven by sorption to the macrophytes ranged from 8.3 to 60.4% for isoproturon and bifenox, respectively, within the first 2 h of exposure. While the aqueous concentrations of imidacloprid, isoproturon, and tebufenozide remained constant thereafter, the continuous but decelerated concentration decrease of difenoconazole and bifenox in the water-macrophyte systems used here was assumed to be attributed to macrophyte-induced degradation processes. In addition, a semi-static short-term experiment was conducted, where macrophytes were transferred to uncontaminated medium after 2 h of exposure to simulate a transient pesticide peak. In the first part of the experiment, adsorption to macrophytes resulted in partitioning coefficients (logK D_Adsorp) ranging from 0.2 for imidacloprid to 2.2 for bifenox. One hour after the macrophytes were transferred to the uncontaminated medium, desorption of the compounds from the macrophytes resulted in a new phase equilibrium and K D_Desorp values of 1.46 for difenoconazole and 1.95 for bifenox were determined. A correlation analysis revealed the best match between the compound affinity to adsorb to macrophytes (expressed as K D_Adsorp) and their soil organic carbon-water partitioning coefficient (K OC) compared to their octanol-water partitioning coefficient (K OW) or a mathematically derived partitioning coefficient.

A Lagrangian cylindrical coordinate system for characterizing dynamic surface geometry of tubular anatomic structures.

Science.gov (United States)

Lundh, Torbjörn; Suh, Ga-Young; DiGiacomo, Phillip; Cheng, Christopher

2018-03-03

Vascular morphology characterization is useful for disease diagnosis, risk stratification, treatment planning, and prediction of treatment durability. To quantify the dynamic surface geometry of tubular-shaped anatomic structures, we propose a simple, rigorous Lagrangian cylindrical coordinate system to monitor well-defined surface points. Specifically, the proposed system enables quantification of surface curvature and cross-sectional eccentricity. Using idealized software phantom examples, we validate the method's ability to accurately quantify longitudinal and circumferential surface curvature, as well as eccentricity and orientation of eccentricity. We then apply the method to several medical imaging data sets of human vascular structures to exemplify the utility of this coordinate system for analyzing morphology and dynamic geometric changes in blood vessels throughout the body. Graphical abstract Pointwise longitudinal curvature of a thoracic aortic endograft surface for systole and diastole, with their absolute difference.

An investigation of laser processing of silica surfaces

International Nuclear Information System (INIS)

Weber, A.J.; Stewart, A.F.; Exarhos, G.J.; Stowell, W.K.

1988-01-01

An initial set of experiments has been conducted to determine the practicality of laser processing of optical substrates. In contrast to earlier work, a high average power CO 2 laser was used to flood load the entire surface of each test sample. Fused silica substrates were laser polished on both surfaces at power densities ranging from 150 to 350 W/cm 2 . During each test sequence sample surface temperatures were recorded using a thermal imaging system. Extensive pre- and post-test characterization revealed that surface roughness and scattering of bare silica surfaces were reduced while internal stress increased. Laser damage thresholds were found to increase only for certain conditions. Changes in the microstructure were observed. These preliminary experiments demonstrate that laser processing can dramatically improve the optical properties of fused silica substrates

Improvement of the model for surface process of tritium release from lithium oxide

International Nuclear Information System (INIS)

Yamaki, Daiju; Iwamoto, Akira; Jitsukawa, Shiro

2000-01-01

Among the various tritium transport processes in lithium ceramics, the importance and the detailed mechanism of surface reactions remain to be elucidated. The dynamic adsorption and desorption model for tritium desorption from lithium ceramics, especially Li 2 O was constructed. From the experimental results, it was considered that both H 2 and H 2 O are dissociatively adsorbed on Li 2 O and generate OH - on the surface. In the first model developed in 1994, it was assumed that either the dissociative adsorption of H 2 or H 2 O on Li 2 O generates two OH - on the surface. However, recent calculation results show that the generation of one OH - and one H - is more stable than that of two OH - s by the dissociative adsorption of H 2 . Therefore, assumption of H 2 adsorption and desorption in the first model is improved and the tritium release behavior from Li 2 O surface is evaluated again by using the improved model. The tritium residence time on the Li 2 O surface is calculated using the improved model, and the results are compared with the experimental results. The calculation results using the improved model agree well with the experimental results than those using the first model

Surface quality monitoring for process control by on-line vibration analysis using an adaptive spline wavelet algorithm

Science.gov (United States)

Luo, G. Y.; Osypiw, D.; Irle, M.

2003-05-01

The dynamic behaviour of wood machining processes affects the surface finish quality of machined workpieces. In order to meet the requirements of increased production efficiency and improved product quality, surface quality information is needed for enhanced process control. However, current methods using high price devices or sophisticated designs, may not be suitable for industrial real-time application. This paper presents a novel approach of surface quality evaluation by on-line vibration analysis using an adaptive spline wavelet algorithm, which is based on the excellent time-frequency localization of B-spline wavelets. A series of experiments have been performed to extract the feature, which is the correlation between the relevant frequency band(s) of vibration with the change of the amplitude and the surface quality. The graphs of the experimental results demonstrate that the change of the amplitude in the selective frequency bands with variable resolution (linear and non-linear) reflects the quality of surface finish, and the root sum square of wavelet power spectrum is a good indication of surface quality. Thus, surface quality can be estimated and quantified at an average level in real time. The results can be used to regulate and optimize the machine's feed speed, maintaining a constant spindle motor speed during cutting. This will lead to higher level control and machining rates while keeping dimensional integrity and surface finish within specification.

Dynamical properties of tertiarybutylarsine on GaAs(0 0 1) surface

CERN Document Server

Ozeki, M; Tanaka, Y

2002-01-01

The dynamical properties of tertiarybutylarsine (TBA) was studied on GaAs(0 0 1) surface using a supersonic molecular beam. The temperature and incident energy dependence of the reflected beam revealed a reaction channel of TBA on GaAs surface with a large decrease in the activation energy from 2.7 to 1.8 eV as the incident energy increases from 0.04 to 2.5 eV.

Image-based rendering of intersecting surfaces for dynamic comparative visualization

NARCIS (Netherlands)

Busking, S.; Botha, C.P.; Ferrarini, L.; Milles, J.; Post, F.H.

2010-01-01

Nested or intersecting surfaces are proven techniques for visualizing shape differences between static 3D objects (Weigle and Taylor II, IEEE Visualization, Proceedings, pp. 503–510, 2005). In this paper we present an image-based formulation for these techniques that extends their use to dynamic

Analysis the complex interaction among flexible nanoparticles and materials surface in the mechanical polishing process

Energy Technology Data Exchange (ETDEWEB)

Han Xuesong, E-mail: hanxuesongphd@yahoo.com.cn [School of Mechanical Engineering, Tianjin University, 300072 (China); Gan, Yong X. [Department of Mechanical, Industrial and Manufacturing Engineering, University of Toledo, OH 43606 (United States)

2011-02-01

Mechanical polishing (MP), being the important technique of realizing the surface planarization, has already been widely applied in the area of microelectronic manufacturing and computer manufacturing technology. The surface planarization in the MP is mainly realized by mechanical process which depended on the microdynamic behavior of nanoparticle. The complex multibody interaction among nanoparticles and materials surface is different from interaction in the macroscopic multibody system which makes the traditional classical materials machining theory cannot accurately uncover the mystery of the surface generation in the MP. Large-scale classical molecular dynamic (MD) simulation of interaction among nanoparticles and solid surface has been carried out to investigate the physical essence of surface planarization. The particles with small impact angle can generate more uniform global planarization surface but the materials removal rate is lower. The shear interaction between particle and substrate may induce large friction torque and lead to the rotation of particle. The translation plus rotation makes the nanoparticle behaved like micro-milling tool. The results show that the nanoparticles may aggregrate together and form larger cluster thus deteriorate surface the quality. This MD simulation results illuminate that the f inal planarized surface can only be acquired by synergic behavior of all particles using various means such as cutting, impacting, scratching, indentation and so on.

Flow Mode Dependent Partitioning Processes of Preferential Flow Dynamics in Unsaturated Fractures - Findings From Analogue Percolation Experiments

Science.gov (United States)

Kordilla, J.; Noffz, T.; Dentz, M.; Sauter, M.

2017-12-01

To assess the vulnerability of an aquifer system it is of utmost importance to recognize the high potential for a rapid mass transport offered by ow through unsaturated fracture networks. Numerical models have to reproduce complex effects of gravity-driven flow dynamics to generate accurate predictions of flow and transport. However, the non-linear characteristics of free surface flow dynamics and partitioning behaviour at unsaturated fracture intersections often exceed the capacity of classical volume-effective modelling approaches. Laboratory experiments that manage to isolate single aspects of the mass partitioning process can enhance the understanding of underlying dynamics, which ultimately influence travel time distributions on multiple scales. Our analogue fracture network consists of synthetic cubes with dimensions of 20 x 20 x 20 cm creating simple geometries of a single or a cascade of consecutive horizontal fractures. Gravity-driven free surface flow (droplets; rivulets) is established via a high precision multichannel dispenser at flow rates ranging from 1.5 to 4.5 ml/min. Single-inlet experiments show the influence of variable flow rate, atmospheric pressure and temperature on the stability of flow modes and allow to delineate a droplet and rivulet regime. The transition between these regimes exhibits mixed flow characteristics. In addition, multi-inlet setups with constant total infow rates decrease the variance induced by erratic free-surface flow dynamics. We investigate the impacts of variable aperture widths, horizontal offsets of vertical fracture surfaces, and alternating injection methods for both flow regimes. Normalized fracture inflow rates allow to demonstrate and compare the effects of variable geometric features. Firstly, the fracture filling can be described by plug flow. At later stages it transitions into a Washburn-type flow, which we compare to an analytical solution for the case of rivulet flow. Observations show a considerably

Superhydrophobic coatings for aluminium surfaces synthesized by chemical etching process

Directory of Open Access Journals (Sweden)

Priya Varshney

2016-10-01

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

Process dynamics, advantage and difficulties of investigations

International Nuclear Information System (INIS)

Oude-Hengel, H.H.; Geigle, F.W.; Drucks, G.

1974-01-01

Process models, amongst other things, are designed to inform about stressability of power plants. This paper introduces some of the most important models and assesses them. Mathematical results concerning a turbine trip incident are made clear. Finally some of the problems are dealt with which occur while investigating process dynamics. (orig./RW) [de

Psychosis and the dynamics of the psychotherapy process

DEFF Research Database (Denmark)

Rosenbaum, Bent; Harder, Susanne

2007-01-01

The role of psychotherapy in the treatment of psychoses remains controversial but there is improving acceptance that an understanding of the dynamics of the psychological processes involved in treatment and in the disorder itself may be important. Psychosis is understood as a detachment of the 's......The role of psychotherapy in the treatment of psychoses remains controversial but there is improving acceptance that an understanding of the dynamics of the psychological processes involved in treatment and in the disorder itself may be important. Psychosis is understood as a detachment...

The Community Surface Dynamics Modeling System: Experiences on Building a Collaborative Modeling Platform

Science.gov (United States)

Overeem, I.; Hutton, E.; Kettner, A.; Peckham, S. D.; Syvitski, J. P.

2012-12-01

The Community Surface Dynamics Modeling System - CSDMS- develops a software platform with shared and coupled modules for modeling earth surface processes as a community resource. The framework allows prediction of water, sediment and nutrient transport through the landscape and seacape. The underlying paradigm is that the Earth surface we live on is a dynamic system; topography changes with seasons, with landslides and earthquakes, with erosion and deposition. The Earth Surface changes due to storms and floods, and important boundaries, like the coast, are ever-moving features. CSDMS sets out to make better predictions of these changes. Earth surface process modeling bridges the terrestrial, coastal and marine domains and requires understanding of the system over a range of time scales, which inherently needs interdisciplinarity. Members of CSDMS (~830 in July 2012) are largely from academic institutions (˜75%), followed by federal agencies (˜17%), and oil and gas companies (˜5%). Members and governmental bodies meet once annually and rely additionally on web-based information for communication. As an organization that relies on volunteer participation, CSDMS faces challenges to scientific collaboration. Encouraging volunteerism among its members to provide and adapt metadata and model code to be sufficiently standardized for coupling is crucial to building an integrated community modeling system. We here present CSDMS strategies aimed at providing the appropriate technical tools and cyberinfrastructure to support a variety of user types, ranging from advanced to novice modelers. Application of these advances in science is key, both into the educational realm and for managers and decision-makers. We discuss some of the implemented ideas to further organizational transparency and user engagement in small-scale governance, such as advanced trackers and voting systems for model development prioritization through the CSDMS wiki. We analyzed data on community

He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

International Nuclear Information System (INIS)

1990-01-01

During the first three years of this grant (1985--1988) the effort was devoted to the construction of a state-of-the-art He atom scattering (HAS) instrument which would be capable of determining the structure and dynamics of metallic, semiconductor or insulator crystal surfaces. The second three year grant period (1988--1991) has been dedicated to measurements. The construction of the instrument went better than proposed; it was within budget, finished in the proposed time and of better sensitivity and resolution than originally planned. The same success has been carried over to the measurement phase where the concentration has been on studies of insulator surfaces, as discussed in this paper. The experiments of the past three years have focused primarily on the alkali halides with a more recent shift to metal oxide crystal surfaces. Both elastic and inelastic scattering experiments were carried out on LiF, NaI, NaCl, RbCl, KBr, RbBr, RbI, CsF, CsI and with some preliminary work on NiO and MgO

Role of Biotic and Abiotic Processes on Soil CO2 Dynamics in the McMurdo Dry Valleys, Antarctica

Science.gov (United States)

Risk, D. A.; Macintyre, C. M.; Lee, C.; Cary, C.; Shanhun, F.; Almond, P. C.

2016-12-01

In the harsh conditions of the Antarctic Dry Valleys, microbial activity has been recorded via measurements of soil carbon dioxide (CO2) concentration and surface efflux. However, high temporal resolution studies in the Dry Valleys have also shown that abiotic solubility-driven processes can strongly influence (and perhaps even dominate) the CO2 dynamics in these low flux environments and suggests that biological activity may be lower than previously thought. In this study, we aim to improve our understanding of CO2 dynamics (biotic and abiotic) in Antarctic Dry Valley soils using long-term automated measurements of soil CO2 surface flux and soil profile concentration at several sites, often at sub-diel frequency. We hypothesize that soil CO2 variations are driven primarily by environmental factors affecting CO2 solubility in soil solution, mainly temperature, and that these processes may even overprint biologic production in representative Dry Valley soils. Monitoring of all sites revealed only one likely biotic CO2 production event, lasting three weeks during the Austral summer and reaching fluxes of 0.4 µmol/m2/s. Under more typical low flux conditions (sampling campaigns. Subsurface CO2 monitoring and a lab-controlled Antarctic soil simulation experiment confirmed that abiotic processes are capable of dominating soil CO2 variability. Diel temperature cycles crossing the freezing boundary revealed a dual abiotic cycle of solubility cycling and gas exclusion from ice formation observed only by high temporal frequency measurements (30 min). This work demonstrates a need for a numerical model to partition the dynamic abiotic processes underlying any biotic CO2 production in order to understand potential climate-change induced increases in microbial productivity in terrestrial Antarctica.

Desorption dynamics of deuterium molecules from the Si(100)-(3×1) dideuteride surface

OpenAIRE

Niida, T; Tsurumaki, Hiroshi; Namiki, Akira

2006-01-01

We measured polar angle ()-resolved time-of-flight spectra of D2 molecules desorbing from the Si(100)-(3×1) dideuteride surface. The desorbing D2 molecules exhibit a considerable translational heating with mean desorption kinetic energies of 0.25 eV, which is mostly independent of the desorption angles for 0°30°. The observed desorption dynamics of deuterium was discussed along the principle of detailed balance to predict their adsorption dynamics onto the monohydride Si surface.

Characterizing interstate vibrational coherent dynamics of surface adsorbed catalysts by fourth-order 3D SFG spectroscopy

Science.gov (United States)

Li, Yingmin; Wang, Jiaxi; Clark, Melissa L.; Kubiak, Clifford P.; Xiong, Wei

2016-04-01

We report the first fourth-order 3D SFG spectroscopy of a monolayer of the catalyst Re(diCN-bpy)(CO)3Cl on a gold surface. Besides measuring the vibrational coherences of single vibrational modes, the fourth-order 3D SFG spectrum also measures the dynamics of interstate coherences and vibrational coherences states between two vibrational modes. By comparing the 3D SFG to the corresponding 2D and third-order 3D IR spectroscopy of the same molecules in solution, we found that the interstate coherences exist in both liquid and surface systems, suggesting that the interstate coherence is not disrupted by surface interactions. However, by analyzing the 3D spectral lineshape, we found that the interstate coherences also experience non-negligible homogenous dephasing dynamics that originate from surface interactions. This unique ability of determining interstate vibrational coherence dynamics of the molecular monolayer can help in understanding of how energy flows within surface catalysts and other molecular monolayers.

High-speed AFM for Studying Dynamic Biomolecular Processes

Science.gov (United States)

Ando, Toshio

2008-03-01

Biological molecules show their vital activities only in aqueous solutions. It had been one of dreams in biological sciences to directly observe biological macromolecules (protein, DNA) at work under a physiological condition because such observation is straightforward to understanding their dynamic behaviors and functional mechanisms. Optical microscopy has no sufficient spatial resolution and electron microscopy is not applicable to in-liquid samples. Atomic force microscopy (AFM) can visualize molecules in liquids at high resolution but its imaging rate was too low to capture dynamic biological processes. This slow imaging rate is because AFM employs mechanical probes (cantilevers) and mechanical scanners to detect the sample height at each pixel. It is quite difficult to quickly move a mechanical device of macroscopic size with sub-nanometer accuracy without producing unwanted vibrations. It is also difficult to maintain the delicate contact between a probe tip and fragile samples. Two key techniques are required to realize high-speed AFM for biological research; fast feedback control to maintain a weak tip-sample interaction force and a technique to suppress mechanical vibrations of the scanner. Various efforts have been carried out in the past decade to materialize high-speed AFM. The current high-speed AFM can capture images on video at 30-60 frames/s for a scan range of 250nm and 100 scan lines, without significantly disturbing week biomolecular interaction. Our recent studies demonstrated that this new microscope can reveal biomolecular processes such as myosin V walking along actin tracks and association/dissociation dynamics of chaperonin GroEL-GroES that occurs in a negatively cooperative manner. The capacity of nanometer-scale visualization of dynamic processes in liquids will innovate on biological research. In addition, it will open a new way to study dynamic chemical/physical processes of various phenomena that occur at the liquid-solid interfaces.

Plasma nitriding - an eco friendly surface hardening process

International Nuclear Information System (INIS)

Mukherjee, S.

2015-01-01

Surface hardening is a process of heating the metal such that the surface gets only hardened. This process is adopted for many components like gears, cams, and crankshafts, which desire high hardness on the outer surface with a softer core to withstand the shocks. So, to attain such properties processes like carburising, nitriding, flame hardening and induction hardening are employed. Amongst these processes nitriding is the most commonly used process by many industries. In nitriding process the steel material is heated to a temperature of around 550 C and then exposed to atomic nitrogen. This atomic nitrogen reacts with iron and other alloying elements and forms nitrides, which are very hard in nature. By this process both wear resistance and hardness of the product can be increased. The atomic nitrogen required for this process can be obtained using ammonia gas (gas nitriding), cyanide based salt bath (liquid nitriding) and plasma medium (plasma nitriding). However, plasma nitriding has recently received considerable industrial interest owing to its characteristic of faster nitrogen penetration, short treatment time, low process temperature, minimal distortion, low energy use and easier control of layer formation compared with conventional techniques such as gas and liquid nitriding. This process can be used for all ferrous materials including stainless steels. Plasma nitriding is carried out using a gas mixture of nitrogen and hydrogen gas at sub atmospheric pressures hence, making it eco-friendly in nature. Plasma nitriding allows modification of the surface layers and hardness profiles by changing the gas mixture and temperature. The wide applicable temperature range enables a multitude of applications, beyond the possibilities of gas or salt bath processes. This has led to numerous applications of this process in industries such as the manufacture of machine parts for plastics and food processing, packaging and tooling as well as pumps and hydraulic, machine

Diffusion processes in bombardment-induced surface topography

International Nuclear Information System (INIS)

Robinson, R.S.

1984-01-01

The bombardment of surfaces with moderate energy ions can lead to the development of various micron-sized surface structures. These structures include ridges, ledges, flat planes, pits and cones. The causal phenomena in the production of these features are sputtering, ion reflection, redeposition of sputtered material, and surface diffusion of both impurity and target-atom species. The authors concentrate on the formation of ion bombardment-induced surface topography wherein surface diffusion is a dominant process. The most thoroughly understood aspect of this topography development is the generation of cone-like structures during sputtering. The formation of cones during sputtering has been attributed to three effects. These are: (1) the presence of asperities, defects, or micro-inclusions in the surface layers, (2) the presence of impurities on the surfaces, and (3) particular crystal orientations. (Auth.)

Surface and finite size effect on fluctuations dynamics in nanoparticles with long-range order

Science.gov (United States)

Morozovska, A. N.; Eliseev, E. A.

2010-02-01

The influence of surface and finite size on the dynamics of the order parameter fluctuations and critical phenomena in the three-dimensional (3D)-confined systems with long-range order was not considered theoretically. In this paper, we study the influence of surface and finite size on the dynamics of the order parameter fluctuations in the particles of arbitrary shape. We consider concrete examples of the spherical and cylindrical ferroic nanoparticles within Landau-Ginzburg-Devonshire phenomenological approach. Allowing for the strong surface energy contribution in micro and nanoparticles, the analytical expressions derived for the Ornstein-Zernike correlator of the long-range order parameter spatial-temporal fluctuations, dynamic generalized susceptibility, relaxation times, and correlation radii discrete spectra are different from those known for bulk systems. Obtained analytical expressions for the correlation function of the order parameter spatial-temporal fluctuations in micro and nanosized systems can be useful for the quantitative analysis of the dynamical structural factors determined from magnetic resonance diffraction and scattering spectra. Besides the practical importance of the correlation function for the analysis of the experimental data, derived expressions for the fluctuations strength determine the fundamental limits of phenomenological theories applicability for 3D-confined systems.

An Optimization Method for Virtual Globe Ocean Surface Dynamic Visualization

Directory of Open Access Journals (Sweden)

HUANG Wumeng

2016-12-01

Full Text Available The existing visualization method in the virtual globe mainly uses the projection grid to organize the ocean grid. This special grid organization has the defects in reflecting the difference characteristics of different ocean areas. The method of global ocean visualization based on global discrete grid can make up the defect of the projection grid method by matching with the discrete space of the virtual globe, so it is more suitable for the virtual ocean surface simulation application.But the available global discrete grids method has many problems which limiting its application such as the low efficiency of rendering and loading, the need of repairing grid crevices. To this point, we propose an optimization for the global discrete grids method. At first, a GPU-oriented multi-scale grid model of ocean surface which develops on the foundation of global discrete grids was designed to organize and manage the ocean surface grids. Then, in order to achieve the wind-drive wave dynamic rendering, this paper proposes a dynamic wave rendering method based on the multi-scale ocean surface grid model to support real-time wind field updating. At the same time, considering the effect of repairing grid crevices on the system efficiency, this paper presents an efficient method for repairing ocean surface grid crevices based on the characteristics of ocean grid and GPU technology. At last, the feasibility and validity of the method are verified by the comparison experiment. The experimental results show that the proposed method is efficient, stable and fast, and can compensate for the lack of function of the existing methods, so the application range is more extensive.

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions.

Science.gov (United States)

Wen, Jin; Li, Wei; Chen, Shuang; Ma, Jing

2016-08-17

Surfaces modified with a functional molecular monolayer are essential for the fabrication of nano-scale electronics or machines with novel physical, chemical, and/or biological properties. Theoretical simulation based on advanced quantum chemical and classical models is at present a necessary tool in the development, design, and understanding of the interfacial nanostructure. The nanoscale surface morphology, growth processes, and functions are controlled by not only the electronic structures (molecular energy levels, dipole moments, polarizabilities, and optical properties) of building units but also the subtle balance between intermolecular and interfacial interactions. The switchable surfaces are also constructed by introducing stimuli-responsive units like azobenzene derivatives. To bridge the gap between experiments and theoretical models, opportunities and challenges for future development of modelling of ferroelectricity, entropy, and chemical reactions of surface-supported monolayers are also addressed. Theoretical simulations will allow us to obtain important and detailed information about the structure and dynamics of monolayer modified interfaces, which will guide the rational design and optimization of dynamic interfaces to meet challenges of controlling optical, electrical, and biological functions.

Alternating event processes during lifetimes: population dynamics and statistical inference.

Science.gov (United States)

Shinohara, Russell T; Sun, Yifei; Wang, Mei-Cheng

2018-01-01

In the literature studying recurrent event data, a large amount of work has been focused on univariate recurrent event processes where the occurrence of each event is treated as a single point in time. There are many applications, however, in which univariate recurrent events are insufficient to characterize the feature of the process because patients experience nontrivial durations associated with each event. This results in an alternating event process where the disease status of a patient alternates between exacerbations and remissions. In this paper, we consider the dynamics of a chronic disease and its associated exacerbation-remission process over two time scales: calendar time and time-since-onset. In particular, over calendar time, we explore population dynamics and the relationship between incidence, prevalence and duration for such alternating event processes. We provide nonparametric estimation techniques for characteristic quantities of the process. In some settings, exacerbation processes are observed from an onset time until death; to account for the relationship between the survival and alternating event processes, nonparametric approaches are developed for estimating exacerbation process over lifetime. By understanding the population dynamics and within-process structure, the paper provide a new and general way to study alternating event processes.

Flight Dynamic Simulation of Fighter In the Asymmetric External Store Release Process

Science.gov (United States)

Safi’i, Imam; Arifianto, Ony; Nurohman, Chandra

2018-04-01

In the fighter design, it is important to evaluate and analyze the flight dynamic of the aircraft earlier in the development process. One of the case is the dynamics of external store release process. A simulation tool can be used to analyze the fighter/external store system’s dynamics in the preliminary design stage. This paper reports the flight dynamics of Jet Fighter Experiment (JF-1 E) in asymmetric Advance Medium Range Air to Air Missile (AMRAAM) release process through simulations. The JF-1 E and AIM 120 AMRAAAM models are built by using Advanced Aircraft Analysis (AAA) and Missile Datcom software. By using these softwares, the aerodynamic stability and control derivatives can be obtained and used to model the dynamic characteristic of the fighter and the external store. The dynamic system is modeled by using MATLAB/Simulink software. By using this software, both the fighter/external store integration and the external store release process is simulated, and the dynamic of the system can be analyzed.

Dynamics and Instabilities of Free Surface and Vortex Flows

DEFF Research Database (Denmark)

Tophøj, Laust Emil Hjerrild

2012-01-01

This PhD thesis consists of two main parts. The first part describes the dynamics of an ideal fluid on a stationary free surface of a given shape. It turns out that one can formulate a set of self-contained equations of momentum conservation for the tangential flow, with no reference to the flow ......)]. Finally, an experimental work on elastic collisions of wet spheres is briefly discussed....

Psychosis and the dynamics of the psychotherapy process

DEFF Research Database (Denmark)

Rosenbaum, Bent; Harder, Susanne

2007-01-01

The role of psychotherapy in the treatment of psychoses remains controversial but there is improving acceptance that an understanding of the dynamics of the psychological processes involved in treatment and in the disorder itself may be important. Psychosis is understood as a detachment of the 's......The role of psychotherapy in the treatment of psychoses remains controversial but there is improving acceptance that an understanding of the dynamics of the psychological processes involved in treatment and in the disorder itself may be important. Psychosis is understood as a detachment......-subjective process, a therapeutic relationship is disrupted and a therapeutic alliance is not assured. Therapists have to pay particular attention to the empathic aspects of the interaction as they attempt to integrate affects to restore meaning to the inner life of the patient. The psychodynamics of this process...

Information processing and dynamics in minimally cognitive agents.

Science.gov (United States)

Beer, Randall D; Williams, Paul L

2015-01-01

There has been considerable debate in the literature about the relative merits of information processing versus dynamical approaches to understanding cognitive processes. In this article, we explore the relationship between these two styles of explanation using a model agent evolved to solve a relational categorization task. Specifically, we separately analyze the operation of this agent using the mathematical tools of information theory and dynamical systems theory. Information-theoretic analysis reveals how task-relevant information flows through the system to be combined into a categorization decision. Dynamical analysis reveals the key geometrical and temporal interrelationships underlying the categorization decision. Finally, we propose a framework for directly relating these two different styles of explanation and discuss the possible implications of our analysis for some of the ongoing debates in cognitive science. Copyright © 2014 Cognitive Science Society, Inc.

Transmission-lattice based geometric phase analysis for evaluating the dynamic deformation of a liquid surface.

Science.gov (United States)

Shi, Wenxiong; Huang, Xianfu; Liu, Zhanwei

2014-05-05

Quantitatively measuring a dynamic liquid surface often presents a challenge due to high transparency, fluidity and specular reflection. Here, a novel Transmission-Lattice based Geometric Phase Analysis (TLGPA) method is introduced. In this method, a special lattice is placed underneath a liquid to be tested and, when viewed from above, the phase of the transmission-lattice image is modulated by the deformation of the liquid surface. Combining this with multi-directional Newton iteration algorithms, the dynamic deformation field of the liquid surface can be calculated from the phase variation of a series of transmission-lattice images captured at different moments. The developed method has the advantage of strong self-adaption ability to initial lattice rotational errors and this is discussed in detail. Dynamic 3D ripples formation and propagation was investigated and the results obtained demonstrated the feasibility of the method.

DNSC08 mean sea surface and mean dynamic topography models

DEFF Research Database (Denmark)

Andersen, Ole Baltazar; Knudsen, Per

2009-01-01

-2004. It is the first global MSS without a polar gap including all of the Arctic Ocean by including laser altimetry from the ICESat mission. The mean dynamic topography (MDT) is the quantity that bridges the geoid and the mean sea surface constraining large-scale ocean circulation. Here we present a new high...

Process for cleaning radioactively contaminated metal surfaces

International Nuclear Information System (INIS)

Mihram, R.G.; Snyder, G.A.

1975-01-01

A process is described for removing radioactive scale from a ferrous metal surface, including the steps of initially preconditioning the surface by contacting it with an oxidizing solution (such as an aqueous solution of an alkali metal permanganate or hydrogen peroxide), then, after removal or decomposition of the oxidizing solution, the metallic surface is contacted with a cleaning solution which is a mixture of a mineral acid and a complexing agent (such as sulfuric acid and oxalic acid), and which preferably contains a corrosion inhibitor. A final step in the process is the treatment of the spent cleaning solution containing radioactive waste materials in solution by adding a reagent selected from the group consisting of calcium hydroxide or potassium permanganate and an alkali metal hydroxide to thereby form easily recovered metallic compounds containing substantially all of the dissolved metals and radioactivity. (auth)

Molecular dynamics study of the interactions of incident N or Ti atoms with the TiN(001) surface

International Nuclear Information System (INIS)

Xu, Zhenhai; Zeng, Quanren; Yuan, Lin; Qin, Yi; Chen, Mingjun; Shan, Debin

2016-01-01

Graphical abstract: - Highlights: • Interactions of incident N or Ti atoms with TiN(001) surface are studied by CMD. • The impact position of incident N on the surface determines the interaction modes. • Adsorption could occur due to the atomic exchange process. • Resputtering and reflection may simultaneously occur. • The initial sticking coefficient of N on TiN(001) is much smaller than that of Ti. - Abstract: The interaction processes between incident N or Ti atoms and the TiN(001) surface are simulated by classical molecular dynamics based on the second nearest-neighbor modified embedded-atom method potentials. The simulations are carried out for substrate temperatures between 300 and 700 K and kinetic energies of the incident atoms within the range of 0.5–10 eV. When N atoms impact against the surface, adsorption, resputtering and reflection of particles are observed; several unique atomic mechanisms are identified to account for these interactions, in which the adsorption could occur due to the atomic exchange process while the resputtering and reflection may simultaneously occur. The impact position of incident N atoms on the surface plays an important role in determining the interaction modes. Their occurrence probabilities are dependent on the kinetic energy of incident N atoms but independent on the substrate temperature. When Ti atoms are the incident particles, adsorption is the predominant interaction mode between particles and the surface. This results in the much smaller initial sticking coefficient of N atoms on the TiN(001) surface compared with that of Ti atoms. Stoichiometric TiN is promoted by N/Ti flux ratios larger than one.

Nonlinear friction dynamics on polymer surface under accelerated movement

Directory of Open Access Journals (Sweden)

Yuuki Aita

2017-04-01

Full Text Available Nonlinear phenomena on the soft material surface are one of the most exciting topics of chemical physics. However, only a few reports exist on the friction phenomena under accelerated movement, because friction between two solid surfaces is considered a linear phenomenon in many cases. We aim to investigate how nonlinear accelerated motion affects friction on solid surfaces. In the present study, we evaluate the frictional forces between two polytetrafluoroethylene (PTFE resins using an advanced friction evaluation system. On PTFE surfaces, the normalized delay time δ, which is the time lag in the response of the friction force to the accelerated movement, is observed in the pre-sliding friction process. Under high-velocity conditions, kinetic friction increases with velocity. Based on these experimental results, we propose a two-phase nonlinear model including a pre-sliding process (from the beginning of sliding of a contact probe to the establishment of static friction and a kinetic friction process. The present model consists of several factors including velocity, acceleration, stiffness, viscosity, and vertical force. The findings reflecting the viscoelastic properties of soft material is useful for various fields such as in the fabrication of clothes, cosmetics, automotive materials, and virtual reality systems as well as for understanding friction phenomena on soft material surfaces.

Oxidation and metal-insertion in molybdenite surfaces: evaluation of charge-transfer mechanisms and dynamics

Directory of Open Access Journals (Sweden)

Shutthanandan V

2008-06-01

Full Text Available Abstract Molybdenum disulfide (MoS2, a layered transition-metal dichalcogenide, has been of special importance to the research community of geochemistry, materials and environmental chemistry, and geotechnical engineering. Understanding the oxidation behavior and charge-transfer mechanisms in MoS2 is important to gain better insight into the degradation of this mineral in the environment. In addition, understanding the insertion of metals into molybdenite and evaluation of charge-transfer mechanism and dynamics is important to utilize these minerals in technological applications. Furthermore, a detailed investigation of thermal oxidation behavior and metal-insertion will provide a basis to further explore and model the mechanism of adsorption of metal ions onto geomedia. The present work was performed to understand thermal oxidation and metal-insertion processes of molybdenite surfaces. The analysis was performed using atomic force microscopy (AFM, scanning electron microscopy (SEM, transmission electron microscopy (TEM, Rutherford backscattering spectrometry (RBS, and nuclear reaction analysis (NRA. Structural studies using SEM and TEM indicate the local-disordering of the structure as a result of charge-transfer process between the inserted lithium and the molybdenite layer. Selected area electron diffraction measurements indicate the large variations in the diffusivity of lithium confirming that the charge-transfer is different along and perpendicular to the layers in molybdenite. Thermal heating of molybenite surface in air at 400°C induces surface oxidation, which is slow during the first hour of heating and then increases significantly. The SEM results indicate that the crystals formed on the molybdenite surface as a result of thermal oxidation exhibit regular thin-elongated shape. The average size and density of the crystals on the surface is dependent on the time of annealing; smaller size and high density during the first one-hour and

Oxidation and metal-insertion in molybdenite surfaces: evaluation of charge-transfer mechanisms and dynamics.

Science.gov (United States)

Ramana, C V; Becker, U; Shutthanandan, V; Julien, C M

2008-06-05

Molybdenum disulfide (MoS2), a layered transition-metal dichalcogenide, has been of special importance to the research community of geochemistry, materials and environmental chemistry, and geotechnical engineering. Understanding the oxidation behavior and charge-transfer mechanisms in MoS2 is important to gain better insight into the degradation of this mineral in the environment. In addition, understanding the insertion of metals into molybdenite and evaluation of charge-transfer mechanism and dynamics is important to utilize these minerals in technological applications. Furthermore, a detailed investigation of thermal oxidation behavior and metal-insertion will provide a basis to further explore and model the mechanism of adsorption of metal ions onto geomedia.The present work was performed to understand thermal oxidation and metal-insertion processes of molybdenite surfaces. The analysis was performed using atomic force microscopy (AFM), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Rutherford backscattering spectrometry (RBS), and nuclear reaction analysis (NRA).Structural studies using SEM and TEM indicate the local-disordering of the structure as a result of charge-transfer process between the inserted lithium and the molybdenite layer. Selected area electron diffraction measurements indicate the large variations in the diffusivity of lithium confirming that the charge-transfer is different along and perpendicular to the layers in molybdenite. Thermal heating of molybenite surface in air at 400 degrees C induces surface oxidation, which is slow during the first hour of heating and then increases significantly. The SEM results indicate that the crystals formed on the molybdenite surface as a result of thermal oxidation exhibit regular thin-elongated shape. The average size and density of the crystals on the surface is dependent on the time of annealing; smaller size and high density during the first one-hour and significant

Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions

Science.gov (United States)

Biswas, Rajib; Bagchi, Biman

2018-01-01

In nature, water is often found in contact with surfaces that are extended on the scale of molecule size but small on a macroscopic scale. Examples include lipid bilayers and reverse micelles as well as biomolecules like proteins, DNA and zeolites, to name a few. While the presence of surfaces and interfaces interrupts the continuous hydrogen bond network of liquid water, confinement on a mesoscopic scale introduces new features. Even when extended on a molecular scale, natural and biological surfaces often have features (like charge, hydrophobicity) that vary on the scale of the molecular diameter of water. As a result, many new and exotic features, which are not seen in the bulk, appear in the dynamics of water close to the surface. These different behaviors bear the signature of both water-surface interactions and of confinement. In other words, the altered properties are the result of the synergistic effects of surface-water interactions and confinement. Ultrafast spectroscopy, theoretical modeling and computer simulations together form powerful synergistic approaches towards an understanding of the properties of confined water in such systems as nanocavities, reverse micelles (RMs), water inside and outside biomolecules like proteins and DNA, and also between two hydrophobic walls. We shall review the experimental results and place them in the context of theory and simulations. For water confined within RMs, we discuss the possible interference effects propagating from opposite surfaces. Similar interference is found to give rise to an effective attractive force between two hydrophobic surfaces immersed and kept fixed at a separation of d, with the force showing an exponential dependence on this distance. For protein and DNA hydration, we shall examine a multitude of timescales that arise from frustration effects due to the inherent heterogeneity of these surfaces. We pay particular attention to the role of orientational correlations and modification of the

Ion beam processing of surfaces and interfaces. Modeling and atomistic simulations

International Nuclear Information System (INIS)

Liedke, Bartosz

2011-01-01

, sputtering is not the dominant driving force responsible for the ripple formation. Processes like bulk and surface defect kinetics dominate the surface morphology evolution. Only at grazing incidence the sputtering has been found to be a direct cause of the ripple formation. Bradley and Harper theory fails in explaining the ripple dynamics because it is based on the second-order-effect 'sputtering'. However, taking into account the new mechanisms, a 'Bradley-Harper equation' with redefined parameters can be derived, which describes pattern formation satisfactorily. (ii) Kinetics of (bulk) defects has been revealed as the dominating driving force of pattern formation. Constantly created defects within the collision cascade, are responsible for local surface topography fluctuation and cause surface mass currents. The mass currents smooth the surface at normal and close to normal ion incidence angles, while ripples appear first at θ ≥ 40 . The evolution of bimetallic interfaces under ion irradiation is another application of TRIDER described in this thesis. The collisional mixing is in competition with diffusion and phase separation. The irradiation with He + ions is studied for two extreme cases of bimetals: (i) Irradiation of interfaces formed by immiscible elements, here Al and Pb. Ballistic interface mixing is accompanied by phase separation. Al and Pb nanoclusters show a self-ordering (banding) parallel to the interface. (ii) Irradiation of interfaces by intermetallics forming species, here Pt and Co. Well-ordered layers of phases of intermetallics appear in the sequence Pt/Pt 3 Co/PtCo/PtCo 3 /Co. The TRIDER program package has been proven to be an appropriate technique providing a complete picture of mixing mechanisms.

Ion beam processing of surfaces and interfaces. Modeling and atomistic simulations

Energy Technology Data Exchange (ETDEWEB)

Liedke, Bartosz

2011-03-24

general, sputtering is not the dominant driving force responsible for the ripple formation. Processes like bulk and surface defect kinetics dominate the surface morphology evolution. Only at grazing incidence the sputtering has been found to be a direct cause of the ripple formation. Bradley and Harper theory fails in explaining the ripple dynamics because it is based on the second-order-effect 'sputtering'. However, taking into account the new mechanisms, a 'Bradley-Harper equation' with redefined parameters can be derived, which describes pattern formation satisfactorily. (ii) Kinetics of (bulk) defects has been revealed as the dominating driving force of pattern formation. Constantly created defects within the collision cascade, are responsible for local surface topography fluctuation and cause surface mass currents. The mass currents smooth the surface at normal and close to normal ion incidence angles, while ripples appear first at θ ≥ 40 . The evolution of bimetallic interfaces under ion irradiation is another application of TRIDER described in this thesis. The collisional mixing is in competition with diffusion and phase separation. The irradiation with He{sup +} ions is studied for two extreme cases of bimetals: (i) Irradiation of interfaces formed by immiscible elements, here Al and Pb. Ballistic interface mixing is accompanied by phase separation. Al and Pb nanoclusters show a self-ordering (banding) parallel to the interface. (ii) Irradiation of interfaces by intermetallics forming species, here Pt and Co. Well-ordered layers of phases of intermetallics appear in the sequence Pt/Pt{sub 3}Co/PtCo/PtCo{sub 3}/Co. The TRIDER program package has been proven to be an appropriate technique providing a complete picture of mixing mechanisms.

Nanoscale processes on insulating surfaces

National Research Council Canada - National Science Library

Gnecco, Enrico; Szymoński, Marek

2009-01-01

... the group of Prof. Ernst Meyer in Basel, where he investigated friction processes on alkali halide surfaces in ultra high vacuum (UHV). The main result was the observation of a logarithmic velocity dependence of atomic friction, which was interpreted within a combination of the classical Tomlinson and Eyring models. After his Ph.D. he joined the ...

Quantum State-Resolved Collision Dynamics of Nitric Oxide at Ionic Liquid and Molten Metal Surfaces

Science.gov (United States)

Zutz, Amelia Marie

Detailed molecular scale interactions at the gas-liquid interface are explored with quantum state-to-state resolved scattering of a jet-cooled beam of NO(2pi1/2; N = 0) from ionic liquid and molten metal surfaces. The scattered distributions are probed via laser-induced fluorescence methods, which yield rotational and spin-orbit state populations that elucidate the dynamics of energy transfer at the gas-liquid interface. These collision dynamics are explored as a function of incident collision energy, surface temperature, scattering angle, and liquid identity, all of which are found to substantially affect the degree of rotational, electronic and vibrational excitation of NO via collisions at the liquid surface. Rotational distributions observed reveal two distinct scattering pathways, (i) molecules that trap, thermalize and eventually desorb from the surface (trapping-desorption, TD), and (ii) those that undergo prompt recoil (impulsive scattering, IS) prior to complete equilibration with the liquid surface. Thermally desorbing NO molecules are found to have rotational temperatures close to, but slightly cooler than the surface temperature, indicative of rotational dependent sticking probabilities on liquid surfaces. Nitric oxide is a radical with multiple low-lying electronic states that serves as an ideal candidate for exploring nonadiabatic state-changing collision dynamics at the gas-liquid interface, which induce significant excitation from ground (2pi1/2) to excited (2pi 3/2) spin-orbit states. Molecular beam scattering of supersonically cooled NO from hot molten metals (Ga and Au, Ts = 300 - 1400 K) is also explored, which provide preliminary evidence for vibrational excitation of NO mediated by thermally populated electron-hole pairs in the hot, conducting liquid metals. The results highlight the presence of electronically nonadiabatic effects and build toward a more complete characterization of energy transfer dynamics at gas-liquid interfaces.

Evaporation dynamics of completely wetting drops on geometrically textured surfaces

Science.gov (United States)

Mekhitarian, Loucine; Sobac, Benjamin; Dehaeck, Sam; Haut, Benoît; Colinet, Pierre

2017-10-01

This study deals with the evaporation dynamics of completely wetting and highly volatile drops deposited on geometrically textured but chemically homogeneous surfaces. The texturation consists in a cylindrical pillars array with a square pitch. The triple line dynamics and the drop shape are characterized by an interferometric method. A parametric study is realized by varying the radius and the height of the pillars (at fixed interpillar distance), allowing to distinguish three types of dynamics: i) an evaporation-dominated regime with a receding triple line; ii) a spreading-dominated regime with an initially advancing triple line; iii) a cross-over region with strong pinning effects. The overall picture is in qualitative agreement with a mathematical model showing that the selected regime mostly depends on the value of a dimensionless parameter comparing the time scales for evaporation and spreading into the substrate texture.

Study of Effect of Impacting Direction on Abrasive Nanometric Cutting Process with Molecular Dynamics.

Science.gov (United States)

Li, Junye; Meng, Wenqing; Dong, Kun; Zhang, Xinming; Zhao, Weihong

2018-01-11

Abrasive flow polishing plays an important part in modern ultra-precision machining. Ultrafine particles suspended in the medium of abrasive flow removes the material in nanoscale. In this paper, three-dimensional molecular dynamics (MD) simulations are performed to investigate the effect of impacting direction on abrasive cutting process during abrasive flow polishing. The molecular dynamics simulation software Lammps was used to simulate the cutting of single crystal copper with SiC abrasive grains at different cutting angles (0 o -45 o ). At a constant friction coefficient, we found a direct relation between cutting angle and cutting force, which ultimately increases the number of dislocation during abrasive flow machining. Our theoretical study reveal that a small cutting angle is beneficial for improving surface quality and reducing internal defects in the workpiece. However, there is no obvious relationship between cutting angle and friction coefficient.

Documentation of the Surface-Water Routing (SWR1) Process for modeling surface-water flow with the U.S. Geological Survey Modular Ground-Water Model (MODFLOW-2005)

Science.gov (United States)

Hughes, Joseph D.; Langevin, Christian D.; Chartier, Kevin L.; White, Jeremy T.

2012-01-01

A flexible Surface-Water Routing (SWR1) Process that solves the continuity equation for one-dimensional and two-dimensional surface-water flow routing has been developed for the U.S. Geological Survey three-dimensional groundwater model, MODFLOW-2005. Simple level- and tilted-pool reservoir routing and a diffusive-wave approximation of the Saint-Venant equations have been implemented. Both methods can be implemented in the same model and the solution method can be simplified to represent constant-stage elements that are functionally equivalent to the standard MODFLOW River or Drain Package boundary conditions. A generic approach has been used to represent surface-water features (reaches) and allows implementation of a variety of geometric forms. One-dimensional geometric forms include rectangular, trapezoidal, and irregular cross section reaches to simulate one-dimensional surface-water features, such as canals and streams. Two-dimensional geometric forms include reaches defined using specified stage-volume-area-perimeter (SVAP) tables and reaches covering entire finite-difference grid cells to simulate two-dimensional surface-water features, such as wetlands and lakes. Specified SVAP tables can be used to represent reaches that are smaller than the finite-difference grid cell (for example, isolated lakes), or reaches that cannot be represented accurately using the defined top of the model. Specified lateral flows (which can represent point and distributed flows) and stage-dependent rainfall and evaporation can be applied to each reach. The SWR1 Process can be used with the MODFLOW Unsaturated Zone Flow (UZF1) Package to permit dynamic simulation of runoff from the land surface to specified reaches. Surface-water/groundwater interactions in the SWR1 Process are mathematically defined to be a function of the difference between simulated stages and groundwater levels, and the specific form of the reach conductance equation used in each reach. Conductance can be

Becoming a Learning Organization Through Dynamic Business Process Management

Directory of Open Access Journals (Sweden)

Marek Szelągowski

2014-01-01

Full Text Available As customers demand easier access to individualized products and services, companies now face an ongoing problem of how to deliver flexible and innovative solutions while maintaining efficiency and competitiveness. In this environment, the only sustainable form of competitive advantage rests in the ability to learn faster than the competition (de Geus, 1988. The article returns to the somewhat forgotten concept of the learning organization and explores how its principles can be applied with the use of dynamic business process management (dynamic BPM. Enabling in this concept individual or team-based limited experimentation and providing conditions for learning though experience in the course of performing business processes allows for the constant creation of practical knowledge. This article provides examples of how dynamic BPM facilitates the constant creation and verification of practical knowledge, with the aim of improving and adapting processes to maintain the competitive advantage of the organization.

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

Science.gov (United States)

Ge, Zhenpeng; Wang, Yi

2017-04-20

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

Towards a New Framework for Interpreting Relations Between Mantle Dynamics and Processes at the Earth's Surface: A Case Study Involving the Deccan Traps

Science.gov (United States)

Glisovic, P.; Forte, A. M.

2017-12-01

An outstanding challenge in modern geodynamics is the utilization of mantle convection models and geophysical data to successfully explain geological events and processes that alter Earth's biosphere, climate, and surface. A key challenge in this modelling is the determination of the initial (and unknown) configuration of mantle heterogeneity in the geological past. The first step in addressing this challenge is recognizing that seismic tomography is our most powerful tool for mapping the present-day, internal structure of the mantle. We, therefore, implemented a new back-and-forth iterative method for time-reversed, tomography-based convection modelling to reconstruct Earth's internal 3-D structure and dynamics over the Cenozoic [Glisovic & Forte 2016 (JGR)]. This backward convection modelling also includes another key input - the depth variation of mantle viscosity inferred from joint inversions of the global convection-related observables and a suite of glacial isostatic adjustments (GIA) data [Mitrovica & Forte 2004 (EPSL), Forte et al. 2010 (EPSL)]. This state-of-the-art, time-reversed convection model is able to show that massive outpourings of basalt in west-central India, known as the Deccan Traps, about 65 million years ago can be directly linked to the presence of two different deep-mantle hotspots: Réunion and Comores [Glisovic & Forte 2017 (Science)]. This work constitutes case study showing how time-reversed convection modelling provides a new framework for interpreting the relations between mantle dynamics and changing paleogeography and it provides a roadmap for a new series of studies that will elucidate these linkages.

Dynamic growth of slip surfaces in catastrophic landslides.

Science.gov (United States)

Germanovich, Leonid N; Kim, Sihyun; Puzrin, Alexander M

2016-01-01

This work considers a landslide caused by the shear band that emerges along the potential slip (rupture) surface. The material above the band slides downwards, causing the band to grow along the slope. This growth may first be stable (progressive), but eventually becomes dynamic (catastrophic). The landslide body acquires a finite velocity before it separates from the substrata. The corresponding initial-boundary value problem for a dynamic shear band is formulated within the framework of Palmer & Rice's ( Proc. R. Soc. Lond. A 332 , 527-548. (doi:10.1098/rspa.1973.0040)) approach, which is generalized to the dynamic case. We obtain the exact, closed-form solution for the band velocity and slip rate. This solution assesses when the slope fails owing to a limiting condition near the propagating tip of the shear band. Our results are applicable to both submarine and subaerial landslides of this type. It appears that neglecting dynamic (inertia) effects can lead to a significant underestimation of the slide size, and that the volumes of catastrophic slides can exceed the volumes of progressive slides by nearly a factor of 2. As examples, we consider the Gaviota and Humboldt slides offshore of California, and discuss landslides in normally consolidated sediments and sensitive clays. In particular, it is conceivable that Humboldt slide is unfinished and may still displace a large volume of sediments, which could generate a considerable tsunami. We show that in the case of submarine slides, the effect of water resistance on the shear band dynamics may frequently be limited during the slope failure stage. For a varying slope angle, we formulate a condition of slide cessation.

Dropwise condensation heat transfer process optimisation on superhydrophobic surfaces using a multi-disciplinary approach

International Nuclear Information System (INIS)

Khatir, Z.; Kubiak, K.J.; Jimack, P.K.; Mathia, T.G.

2016-01-01

Highlights: • Droplets jumping phenomenon can enhance condensate evacuation from the surface. • Droplets jumping velocity depends on droplets radius and surface static contact angle. • Optimum conditions are for droplets with radius 35–40 μm and contact angle near 160°. • Jumping phenomenon occurs only when static contact angle is above 140°. • The optimal functional surface design maximises jumping velocity and heat flux. - Abstract: Dropwise condensation has superior heat transfer efficiency than filmwise condensation; however condensate evacuation from the surface still remains a significant technological challenge. The process of droplets jumping, against adhesive forces, from a solid surface upon coalescence has been studied using both experimental and Computational Fluid Dynamics (CFD) analysis. Both Lattice Boltzmann (LBM) and Volume of Fluid (VOF) methods have been used to evaluate different kinematic conditions of coalescence inducing a jump velocity. In this paper, an optimisation framework for superhydrophobic surface designs is presented which uses experimentally verified high fidelity CFD analyses to identify optimal combinations of design features which maximise desirable characteristics such as the vertical velocity of the merged jumping droplet from the surface and energy efficiency. A Radial Basis Function (RBF)-based surrogate modelling approach using Design of Experiment (DOE) technique was used to establish near-optimal initial process parameters around which to focus the study. This multidisciplinary approach allows us to evaluate the jumping phenomenon for superhydrophobic surfaces for which several input parameters may be varied, so as to improve the heat transfer exchange rate on the surface during condensation. Reliable conditions were found to occur for droplets within initial radius range of r = 20–40 μm and static contact angle θ_s ∼ 160°. Moreover, the jumping phenomenon was observed for droplets with initial

Liouville master equation for multielectron dynamics: Neutralization of highly charged ions near a LiF surface

International Nuclear Information System (INIS)

Wirtz, Ludger; Reinhold, Carlos O.; Lemell, Christoph; Burgdoerfer, Joachim

2003-01-01

We present a simulation of the neutralization of highly charged ions in front of a lithium fluoride surface including the close-collision regime above the surface. The present approach employs a Monte Carlo solution of the Liouville master equation for the joint probability density of the ionic motion and the electronic population of the projectile and the target surface. It includes single as well as double particle-hole (de)excitation processes and incorporates electron correlation effects through the conditional dynamics of population strings. The input in terms of elementary one- and two-electron transfer rates is determined from classical trajectory Monte Carlo calculations as well as quantum-mechanical Auger calculations. For slow projectiles and normal incidence, the ionic motion depends sensitively on the interplay between image acceleration towards the surface and repulsion by an ensemble of positive hole charges in the surface ('trampoline effect'). For Ne 10+ we find that image acceleration is dominant and no collective backscattering high above the surface takes place. For grazing incidence, our simulation delineates the pathways to complete neutralization. In accordance with recent experimental observations, most ions are reflected as neutral or even as singly charged negative particles, irrespective of the charge state of the incoming ions

Workshop on Dynamic Process Management (DPM 2006) : Preface

NARCIS (Netherlands)

Reichert, Manfred; Verma, Kunal; Wombacher, Andreas; Eder, Johann; Dustdar, Schahram

The agility of an enterprise increasingly depends on its ability to dynamically set up new business processes or to modify existing ones, and to quickly adapt its information systems to these process changes. Companies are therefore developing a growing interest in concepts, technologies and systems

Disease processes as hybrid dynamical systems

Directory of Open Access Journals (Sweden)

Pietro Liò

2012-08-01

Full Text Available We investigate the use of hybrid techniques in complex processes of infectious diseases. Since predictive disease models in biomedicine require a multiscale approach for understanding the molecule-cell-tissue-organ-body interactions, heterogeneous methodologies are often employed for describing the different biological scales. Hybrid models provide effective means for complex disease modelling where the action and dosage of a drug or a therapy could be meaningfully investigated: the infection dynamics can be classically described in a continuous fashion, while the scheduling of multiple treatment discretely. We define an algebraic language for specifying general disease processes and multiple treatments, from which a semantics in terms of hybrid dynamical system can be derived. Then, the application of control-theoretic tools is proposed in order to compute the optimal scheduling of multiple therapies. The potentialities of our approach are shown in the case study of the SIR epidemic model and we discuss its applicability on osteomyelitis, a bacterial infection affecting the bone remodelling system in a specific and multiscale manner. We report that formal languages are helpful in giving a general homogeneous formulation for the different scales involved in a multiscale disease process; and that the combination of hybrid modelling and control theory provides solid grounds for computational medicine.

Comparison of molecular dynamics and kinetic modeling of gas-surface interactions

NARCIS (Netherlands)

Frezzotti, A.; Gaastra - Nedea, S.V.; Markvoort, A.J.; Spijker, P.; Gibelli, L.

2008-01-01

The interaction of a dilute monatomic gas with a solid surface is studied byMolecular Dynamics (MD) simulations and by numerical solutions of a recently proposed kinetic model. Following previous investigations, the heat transport between parallel walls and Couette flow have been adopted as test

Dynamics of a Rydberg hydrogen atom near a metal surface in the electron-extraction scheme

Energy Technology Data Exchange (ETDEWEB)

Iñarrea, Manuel [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Lanchares, Víctor [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Palacián, Jesús [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain); Pascual, Ana I. [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Yanguas, Patricia [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain)

2015-01-23

We study the classical dynamics of a Rydberg hydrogen atom near a metal surface in the presence of a constant electric field in the electron-extraction situation [1], e.g., when the field attracts the electron to the vacuum. From a dynamical point of view, this field configuration provides a dynamics richer than in the usual ion-extraction scheme, because, depending on the values of field and the atom–surface distance, the atom can be ionized only towards the metal surface, only to the vacuum or to the both sides. The evolution of the phase space structure as a function of the atom–surface distance is explored in the bound regime of the atom. In the high energy regime, the ionization mechanism is also investigated. We find that the classical results of this work are in good agreement with the results obtained in the wave-packet propagation study carried out by So et al. [1]. - Highlights: • We study a classical hydrogen atom near a metal surface plus a electric field. • We explore the phase space structure as a function of the field strength. • We find most of the electronic orbits are oriented along the field direction. • We study the ionization of the atom for several atom–surface distances. • This classical study is in good agreement with the quantum results.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

Science.gov (United States)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

2017-06-01

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

Energy Technology Data Exchange (ETDEWEB)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin, E-mail: ganzhiyin@126.com

2017-06-15

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

GPI-anchored protein organization and dynamics at the cell surface.

Science.gov (United States)

Saha, Suvrajit; Anilkumar, Anupama Ambika; Mayor, Satyajit

2016-02-01

The surface of eukaryotic cells is a multi-component fluid bilayer in which glycosylphosphatidylinositol (GPI)-anchored proteins are an abundant constituent. In this review, we discuss the complex nature of the organization and dynamics of GPI-anchored proteins at multiple spatial and temporal scales. Different biophysical techniques have been utilized for understanding this organization, including fluorescence correlation spectroscopy, fluorescence recovery after photobleaching, single particle tracking, and a number of super resolution methods. Major insights into the organization and dynamics have also come from exploring the short-range interactions of GPI-anchored proteins by fluorescence (or Förster) resonance energy transfer microscopy. Based on the nanometer to micron scale organization, at the microsecond to the second time scale dynamics, a picture of the membrane bilayer emerges where the lipid bilayer appears inextricably intertwined with the underlying dynamic cytoskeleton. These observations have prompted a revision of the current models of plasma membrane organization, and suggest an active actin-membrane composite. Copyright © 2016 by the American Society for Biochemistry and Molecular Biology, Inc.

Surface modification of the metal plates using continuous electron beam process (CEBP)

International Nuclear Information System (INIS)

Kim, Jisoo; Kim, Jin-Seok; Kang, Eun-Goo; Park, Hyung Wook

2014-01-01

Highlights: • We performed surface modification of SM20C, SUS303, and Al6061 using CEBP. • We analyzed surface properties and microstructure after electron-beam irradiation. • The surface quality was improved after electron-beam irradiation. • The surface hardness for SM20C was increased by ∼50% after CEBP irradiation. - Abstract: The finishing process is an important component of the quality-control procedure for final products in manufacturing applications. In this study, we evaluated the performance of continuous electron-beam process as the final process for finishing SM20C (steel alloy), SUS303 (stainless steel alloy), and Al6061 (aluminum alloy) surfaces both on the initially smooth and rough surfaces. Surface modification of the metals was carried out by varying the feed and frequency of the continuous electron-beam irradiation procedure. The resulting surface roughness was examined with respect to the initial surface roughness of the metals. SM20C and SUS303 experienced an improvement in surface roughness, particularly for initially rough surfaces. Continuous electron-beam process produced craters during the process and the effect of this phenomenon on the resulting surface roughness was relatively large with the initially smooth SM20C and SUS303 alloy surfaces. For Al6061, the continuous electron-beam process was effective at improving its surface roughness even with the initially smooth surface under the optimized conditions of process; this was attributed to its low melting point. Scanning electron microscopy was used to identify metallurgical variation within the thin melted and re-solidification layers of the tested alloys. Changes in the surface contact angle and hardness before and after electron-beam irradiation were also examined

Surface modification of the metal plates using continuous electron beam process (CEBP)

Energy Technology Data Exchange (ETDEWEB)

Kim, Jisoo, E-mail: kimjisu16@unist.ac.kr [School of Mechanical and Advanced Materials Engineering, Ulsan National Institute of Science and Technology, UNIST-gil 50, Eonyang-eup, Ulju-gun, Ulsan Metropolitan City 689-798 (Korea, Republic of); Kim, Jin-Seok, E-mail: totoro22@kitech.re.kr [Korea Institute of Industrial Technology (KITECH), KITECH Cheonan Headquarters 35-3 Hongcheon-ri, Ipjang-myeon, Cheonan-si, Chungcheongnam-do 330-825 (Korea, Republic of); Kang, Eun-Goo, E-mail: egkang@kitech.re.kr [Korea Institute of Industrial Technology (KITECH), KITECH Cheonan Headquarters 35-3 Hongcheon-ri, Ipjang-myeon, Cheonan-si, Chungcheongnam-do 330-825 (Korea, Republic of); Park, Hyung Wook, E-mail: hwpark@unist.ac.kr [School of Mechanical and Advanced Materials Engineering, Ulsan National Institute of Science and Technology, UNIST-gil 50, Eonyang-eup, Ulju-gun, Ulsan Metropolitan City 689-798 (Korea, Republic of)

2014-08-30

Highlights: • We performed surface modification of SM20C, SUS303, and Al6061 using CEBP. • We analyzed surface properties and microstructure after electron-beam irradiation. • The surface quality was improved after electron-beam irradiation. • The surface hardness for SM20C was increased by ∼50% after CEBP irradiation. - Abstract: The finishing process is an important component of the quality-control procedure for final products in manufacturing applications. In this study, we evaluated the performance of continuous electron-beam process as the final process for finishing SM20C (steel alloy), SUS303 (stainless steel alloy), and Al6061 (aluminum alloy) surfaces both on the initially smooth and rough surfaces. Surface modification of the metals was carried out by varying the feed and frequency of the continuous electron-beam irradiation procedure. The resulting surface roughness was examined with respect to the initial surface roughness of the metals. SM20C and SUS303 experienced an improvement in surface roughness, particularly for initially rough surfaces. Continuous electron-beam process produced craters during the process and the effect of this phenomenon on the resulting surface roughness was relatively large with the initially smooth SM20C and SUS303 alloy surfaces. For Al6061, the continuous electron-beam process was effective at improving its surface roughness even with the initially smooth surface under the optimized conditions of process; this was attributed to its low melting point. Scanning electron microscopy was used to identify metallurgical variation within the thin melted and re-solidification layers of the tested alloys. Changes in the surface contact angle and hardness before and after electron-beam irradiation were also examined.

Composition and microstructure alteration of triticale grain surface after processing by enzymes of cellulase complex

Directory of Open Access Journals (Sweden)

Elena Kuznetsova

2016-01-01

Full Text Available It is found that the pericarp tissue of grain have considerable strength and stiffness, that has an adverse effect on quality of whole-grain bread. Thereby, there exists the need for preliminary chemical and biochemical processing of durable cell walls before industrial use. Increasingly used in the production of bread finds an artificial hybrid of the traditional grain crops of wheat and rye - triticale, grain which has high nutritional value. The purpose of this research was to evaluate the influence of cellulose complex (Penicillium canescens enzymes on composition and microstructure alteration of triticale grain surface, for grain used in baking. Triticale grain was processed by cellulolytic enzyme preparations with different composition (producer is Penicillium canescens. During experiment it is found that triticale grain processing by enzymes of cellulase complex leads to an increase in the content of water-soluble pentosans by 36.3 - 39.2%. The total amount of low molecular sugars increased by 3.8 - 10.5 %. Studies show that under the influence of enzymes the microstructure of the triticale grain surface is changing. Microphotographs characterizing grain surface structure alteration in dynamic (every 2 hours during 10 hours of substrate hydrolysis are shown. It is found that the depth and direction of destruction process for non-starch polysaccharides of grain integument are determined by the composition of the enzyme complex preparation and duration of exposure. It is found, that xylanase involved in the modification of hemicelluloses fiber having both longitudinal and radial orientation. Hydrolysis of non-starch polysaccharides from grain shells led to increase of antioxidant activity. Ferulic acid was identified in alcoholic extract of triticale grain after enzymatic hydrolysis under the influence of complex preparation containing cellulase, xylanase and β-glucanase. Grain processing by independent enzymes containing in complex

NASA-VOF2D, 2-D Transient Free Surface Incompressible Fluid Dynamic

International Nuclear Information System (INIS)

Torrey, M.D.

1988-01-01

1 - Description of program or function: NASA-VOF2D is a two- dimensional, transient, free surface incompressible fluid dynamics program. It allows multiple free surfaces with surface tension and wall adhesion forces and has a partial cell treatment which allows curved boundaries and interior obstacles. 2 - Method of solution: NASA-VOF2D simulates incompressible flows with free surfaces using the volume-of-fluid (VOF) algorithm. This technique is based on the use of donor-acceptor differencing to track the free surface across an Eulerian grid. The complete Navier-Stokes equations in primitive variables for an incompressible fluid are solved by finite differences with surface tension and wall adhesion included. Optionally the pressure equation can be solved by a conjugate residual method rather than the successive over-relaxation (SOR) method

Surface photo reaction processes using synchrotron radiation; Hoshako reiki ni yoru hyomenko hanno process

Energy Technology Data Exchange (ETDEWEB)

Imaizumi, Y. [Tohoku University, Sendai (Japan). Institute for Materials Research; Yoshigoe, A. [Toyohashi University of Technology, Aichi (Japan); Urisu, T. [Toyohashi University of Technology, Aichi (Japan). Institute for Molecular Science

1997-08-20

This paper introduces the surface photo reaction processes using synchrotron radiation, and its application. A synchrotron radiation process using soft X-rays contained in electron synchrotron radiated light as an excited light source has a possibility of high-resolution processing because of its short wave length. The radiated light can excite efficiently the electronic state of a substance, and can induce a variety of photochemical reactions. In addition, it can excite inner shell electrons efficiently. In the aspect of its application, it has been found that, if radiated light is irradiated on surfaces of solids under fluorine-based reaction gas or Cl2, the surfaces can be etched. This technology is utilized practically. With regard to radiated light excited CVD process, it may be said that anything that can be deposited by the ordinary plasma CVD process can be deposited. Its application to epitaxial crystal growth may be said a nano processing application in thickness direction, such as forming an ultra-lattice structure, the application being subjected to expectation. In micromachine fabricating technologies, a possibility is searched on application of a photo reaction process of the radiated light. 5 refs., 6 figs.

The optimization of essential oils supercritical CO2 extraction from Lavandula hybrida through static-dynamic steps procedure and semi-continuous technique using response surface method

Science.gov (United States)

Kamali, Hossein; Aminimoghadamfarouj, Noushin; Golmakani, Ebrahim; Nematollahi, Alireza

2015-01-01

Aim: The aim of this study was to examine and evaluate crucial variables in essential oils extraction process from Lavandula hybrida through static-dynamic and semi-continuous techniques using response surface method. Materials and Methods: Essential oil components were extracted from Lavandula hybrida (Lavandin) flowers using supercritical carbon dioxide via static-dynamic steps (SDS) procedure, and semi-continuous (SC) technique. Results: Using response surface method the optimum extraction yield (4.768%) was obtained via SDS at 108.7 bar, 48.5°C, 120 min (static: 8×15), 24 min (dynamic: 8×3 min) in contrast to the 4.620% extraction yield for the SC at 111.6 bar, 49.2°C, 14 min (static), 121.1 min (dynamic). Conclusion: The results indicated that a substantial reduction (81.56%) solvent usage (kg CO2/g oil) is observed in the SDS method versus the conventional SC method. PMID:25598636

PREFACE: Dynamics of wetting Dynamics of wetting

Science.gov (United States)

Grest, Gary S.; Oshanin, Gleb; Webb, Edmund B., III

2009-11-01

Capillary phenomena associated with fluids wetting other condensed matter phases have drawn great scientific interest for hundreds of years; consider the recent bicentennial celebration of Thomas Young's paper on equilibrium contact angles, describing the geometric shape assumed near a three phase contact line in terms of the relevant surface energies of the constituent phases [1]. Indeed, nearly a century has passed since the seminal papers of Lucas and Washburn, describing dynamics of capillary imbibition [2, 3]. While it is generally appreciated that dynamics of fluid wetting processes are determined by the degree to which a system is out of capillary equilibrium, myriad complications exist that challenge the fundamental understanding of dynamic capillary phenomena. The topic has gathered much interest from recent Nobel laureate Pierre-Gilles de Gennes, who provided a seminal review of relevant dissipation mechanisms for fluid droplets spreading on solid surfaces [4] Although much about the dynamics of wetting has been revealed, much remains to be learned and intrinsic technological and fundamental interest in the topic drives continuing high levels of research activity. This is enabled partly by improved experimental capabilities for resolving wetting processes at increasingly finer temporal, spatial, and chemical resolution. Additionally, dynamic wetting research advances via higher fidelity computational modeling capabilities, which drive more highly refined theory development. The significance of this topic both fundamentally and technologically has resulted in a number of reviews of research activity in wetting dynamics. One recent example addresses the evaluation of existing wetting dynamics theories from an experimentalist's perspective [5]. A Current Opinion issue was recently dedicated to high temperature capillarity, including dynamics of high temperature spreading [6]. New educational tools have recently emerged for providing instruction in wetting

A Three-Level Process Framework for Contract-Based Dynamic Service Outsourcing

NARCIS (Netherlands)

Grefen, P.W.P.J.; Angelov, S.A.

Service outsourcing is the business paradigm, in which an organization has part of its business process performed by a service provider. In dynamic markets, service providers are selected on the fly during process enactment. The cooperation between the parties is specified in a dynamically made

Surface processing with ionized cluster beams: computer simulation

International Nuclear Information System (INIS)

Insepov, Z.; Yamada, I.

1999-01-01

Molecular Dynamics (MD) and Monte Carlo (MC) models of energetic gas cluster irradiation of a solid surface have been developed to investigate the phenomena of crater formation, sputtering, surface treatment, and the material hardness evaluation by irradiation with cluster ions. Theoretical estimation of crater dimensions formed with Ar gas cluster ion irradiation of different substrates, based on hydrodynamics and MD simulation, are presented. The atomic scale shock waves arising from cluster impact were obtained by calculating the pressure, temperature and mass-velocity of the target atoms. The crater depth is given as a unique 1/3 dependence on the cluster energy and on the cold material Brinell hardness number (BHN). A new 'true material hardness' scale which can be very useful for example for thin film coatings deposited on a soft substrate, is defined. This finding could be used as a new technique for measuring of a material hardness. Evolution of surface morphology under cluster ion irradiation was described by the surface relaxation equation which contains a term of crater formation at cluster impact. The formation of ripples on a surface irradiated with oblique cluster ion beams was predicted. MD and MC models of Decaborane ion (B 10 H 14 ) implantation into Si and the following rapid thermal annealing (RTA) have been developed

Surface processing for bulk niobium superconducting radio frequency cavities

Science.gov (United States)

Kelly, M. P.; Reid, T.

2017-04-01

The majority of niobium cavities for superconducting particle accelerators continue to be fabricated from thin-walled (2-4 mm) polycrystalline niobium sheet and, as a final step, require material removal from the radio frequency (RF) surface in order to achieve performance needed for use as practical accelerator devices. More recently bulk niobium in the form of, single- or large-grain slices cut from an ingot has become a viable alternative for some cavity types. In both cases the so-called damaged layer must be chemically etched or electrochemically polished away. The methods for doing this date back at least four decades, however, vigorous empirical studies on real cavities and more fundamental studies on niobium samples at laboratories worldwide have led to seemingly modest improvements that, when taken together, constitute a substantial advance in the reproducibility for surface processing techniques and overall cavity performance. This article reviews the development of niobium cavity surface processing, and summarizes results of recent studies. We place some emphasis on practical details for real cavity processing systems which are difficult to find in the literature but are, nonetheless, crucial for achieving the good and reproducible cavity performance. New approaches for bulk niobium surface treatment which aim to reduce cost or increase performance, including alternate chemical recipes, barrel polishing and ‘nitrogen doping’ of the RF surface, continue to be pursued and are closely linked to the requirements for surface processing.

Molecular Dynamics Simulations of Slip on Curved Surfaces

Directory of Open Access Journals (Sweden)

Ross D.A.

2016-07-01

Full Text Available We present Molecular Dynamics (MD simulations of liquid water confined within nanoscale geometries, including slit-like and cylindrical graphitic pores. These equilibrium results are used for calculating friction coefficients, which in turn can be used to calculate slip lengths. The slip length is a material property independent of the fluid flow rate. It is therefore a better quantity for study than the fluid velocity at the wall, also known as the slip velocity. Once the slip length has been found as a function of surface curvature, it can be used to parameterise Lattice Boltzmann (LB simulations. These larger scale simulations are able to tell us about how fluid transport is affected by slip in complex geometries; not just limited to single pores. Applications include flow and transport in nano-porous engine valve deposits and gas shales. The friction coefficient is found to be a function of curvature and is higher for fluid on convex surfaces and lower for concave surfaces. Both concave and convex surfaces approach the same value of the friction coefficient, which is constant above some critical radius of curvature, here found to be 7.4 ± 2.9 nm. The constant value of the friction coefficient is 10,000 ± 600 kg m−2 s−1, which is equivalent to a slip length of approximately 67 ± 4 nm.

The features of chlorophyll concentration long-standing dynamics in the ocean surface layer (comparison of czcs and seawifs data)

Science.gov (United States)

Shevyrnogov, A.; Vysotskaya, G.

To preserve biosphere and make its utilization expedient makes imperative to comprehend in depth long-standing dynamics of the primary production process on our planet. Variability of chlorophyll concentration in the ocean is one of the most important components of this process. However, hard access and large size of the water surface make its investigation labor-consuming. Besides, the dependence of primary production on high variability of hydrophysical phenomena in the ocean (fluctuations of currents, frontal zones, etc.) makes the location of points for measuring the chlorophyll concentration dynamics significant. In this work the long-standing changes in chlorophyll concentration in the surface layer of the ocean have been analyzed on the basis of the CZCS data for 7.5 years and the SeaWiFS data from 1997 to 2003. It was shown that the average chlorophyll concentration calculated at all investigated area is varied moderately. However when analyzing spatially local trends, it was detected that areas exist with stable rise and fall of chlorophyll concentration. Some interesting features of the long-standing dynamics of chlorophyll concentration several interesting features were found. There are the various directions of long-term trends (constant increase or decrease) that cannot be explained only by large-scale hydrological phenomena in the ocean (currents, upwellings etc.). The next feature is a difference between the trends revealed by using the CZCS data and the trends based on the SeaWiFS data. Thus, the obtained results allow the possibility of identification of the ocean biota role in the global biospheric gas exchange.

Information Processing and Dynamics in Minimally Cognitive Agents

Science.gov (United States)

Beer, Randall D.; Williams, Paul L.

2015-01-01

There has been considerable debate in the literature about the relative merits of information processing versus dynamical approaches to understanding cognitive processes. In this article, we explore the relationship between these two styles of explanation using a model agent evolved to solve a relational categorization task. Specifically, we…

The Influence of Dynamic Contact Angle on Wetting Dynamics

Science.gov (United States)

Rame, Enrique; Garoff, Steven

2005-01-01

When surface tension forces dominate, and regardless of whether the situation is static or dynamic, the contact angle (the angle the interface between two immiscible fluids makes when it contacts a solid) is the key parameter that determines the shape of a fluid-fluid interface. The static contact angle is easy to measure and implement in models predicting static capillary surface shapes and such associated quantities as pressure drops. By contrast, when the interface moves relative to the solid (as in dynamic wetting processes) the dynamic contact angle is not identified unambiguously because it depends on the geometry of the system Consequently, its determination becomes problematic and measurements in one geometry cannot be applied in another for prediction purposes. However, knowing how to measure and use the dynamic contact angle is crucial to determine such dynamics as a microsystem throughput reliably. In this talk we will present experimental and analytical efforts aimed at resolving modeling issues present in dynamic wetting. We will review experiments that show the inadequacy of the usual hydrodynamic model when a fluid-fluid meniscus moves over a solid surface such as the wall of a small tube or duct. We will then present analytical results that show how to parametrize these problems in a predictive manner. We will illustrate these ideas by showing how to implement the method in numerical fluid mechanical calculations.

Evaluation of global continental hydrology as simulated by the Land-surface Processes and eXchanges Dynamic Global Vegetation Model

Directory of Open Access Journals (Sweden)

S. J. Murray

2011-01-01

Full Text Available Global freshwater resources are sensitive to changes in climate, land cover and population density and distribution. The Land-surface Processes and eXchanges Dynamic Global Vegetation Model is a recent development of the Lund-Potsdam-Jena model with improved representation of fire-vegetation interactions. It allows simultaneous consideration of the effects of changes in climate, CO₂ concentration, natural vegetation and fire regime shifts on the continental hydrological cycle. Here the model is assessed for its ability to simulate large-scale spatial and temporal runoff patterns, in order to test its suitability for modelling future global water resources. Comparisons are made against observations of streamflow and a composite dataset of modelled and observed runoff (1986–1995 and are also evaluated against soil moisture data and the Palmer Drought Severity Index. The model captures the main features of the geographical distribution of global runoff, but tends to overestimate runoff in much of the Northern Hemisphere (where this can be somewhat accounted for by freshwater consumption and the unrealistic accumulation of the simulated winter snowpack in permafrost regions and the southern tropics. Interannual variability is represented reasonably well at the large catchment scale, as are seasonal flow timings and monthly high and low flow events. Further improvements to the simulation of intra-annual runoff might be achieved via the addition of river flow routing. Overestimates of runoff in some basins could likely be corrected by the inclusion of transmission losses and direct-channel evaporation.

Behind adhesion of uranyl onto montmorillonite surface: A molecular dynamics study

Energy Technology Data Exchange (ETDEWEB)

Yang, W.; Zaoui, A., E-mail: azaoui@polytech-lille.fr

2013-10-15

Highlights: • We investigated the adsorption of uranyl onto Montmorillonite surface. • We studied the surface energy between layered Montmorillonite sheets. • We studied the work of adhesion between radionuclide and charged Montmorillonite. -- Abstract: We have performed molecular dynamics simulations to investigate the adsorption of radionuclide elements species onto substituted Montmorillonite (001) surface in the presence of different counterions. The structure and the dynamics of uranyl ion as well as its aquo, chloride ion, and carbonate complexes are analyzed. In addition, we have studied the surface energy between layered Montmorillonite sheets and the work of adhesion between radionuclide and charged Montmorillonite. The clay model used here is a Wyoming-type Montmorillonite with 0.75e negative charge per unit cell resulting from substitutions in Octahedral and Tetrahedral sheets. The system model was constructed based on CLAYFF force field potential model. To evaluate the thermodynamic work of adhesion, each surface and clay layer regions are converted to a thin film model. One and two species of radionuclide elements (UO{sub 2}(H{sub 2}O){sub 5},UO{sub 2}CO{sub 3}(H{sub 2}O){sub 5}, and UO{sub 2}Cl{sub 2}(H{sub 2}O){sub 5}) were deposited near the clay surface in a pseudo-two-dimensional periodic cell. Analysis shows that the uranyl ion structure is preserved with two axial oxygen atoms detected at 1.8 Å. Radial distribution functions results indicate that average U-O{sub w} distances are 2.45–2.61 Å, and 2.29–2.40 Å for U-O{sub c} distance. Average U-Cl distances are 2.78–3.08 Å, which is relatively larger than that of Uranium atom-Oxygen atom because of electrostatic factors.

Identifying and tracking dynamic processes in social networks

Science.gov (United States)

Chung, Wayne; Savell, Robert; Schütt, Jan-Peter; Cybenko, George

2006-05-01

The detection and tracking of embedded malicious subnets in an active social network can be computationally daunting due to the quantity of transactional data generated in the natural interaction of large numbers of actors comprising a network. In addition, detection of illicit behavior may be further complicated by evasive strategies designed to camouflage the activities of the covert subnet. In this work, we move beyond traditional static methods of social network analysis to develop a set of dynamic process models which encode various modes of behavior in active social networks. These models will serve as the basis for a new application of the Process Query System (PQS) to the identification and tracking of covert dynamic processes in social networks. We present a preliminary result from application of our technique in a real-world data stream-- the Enron email corpus.

Interferometer for measuring the dynamic surface topography of a human tear film

Science.gov (United States)

Primeau, Brian C.; Greivenkamp, John E.

2012-03-01

The anterior refracting surface of the eye is the thin tear film that forms on the surface of the cornea. Following a blink, the tear film quickly smoothes and starts to become irregular after 10 seconds. This irregularity can affect comfort and vision quality. An in vivo method of characterizing dynamic tear films has been designed based upon a near-infrared phase-shifting interferometer. This interferometer continuously measures light reflected from the tear film, allowing sub-micron analysis of the dynamic surface topography. Movies showing the tear film behavior can be generated along with quantitative metrics describing changes in the tear film surface. This tear film measurement allows analysis beyond capabilities of typical fluorescein visual inspection or corneal topography and provides better sensitivity and resolution than shearing interferometry methods. The interferometer design is capable of identifying features in the tear film much less than a micron in height with a spatial resolution of about ten microns over a 6 mm diameter. This paper presents the design of the tear film interferometer along with the considerations that must be taken when designing an interferometer for on-eye diagnostics. Discussions include eye movement, design of null optics for a range of ocular geometries, and laser emission limits for on-eye interferometry.

Molecular dynamics simulation of wetting behaviors of Li on W surfaces

Energy Technology Data Exchange (ETDEWEB)

Sun, Xuegui [College of Materials Science and Engineering, Hunan University, Changsha 410082 (China); Xiao, Shifang [Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082 (China); Deng, Huiqiu, E-mail: hqdeng@hnu.edu.cn [Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082 (China); Hu, Wangyu, E-mail: wyuhu@hnu.edu.cn [College of Materials Science and Engineering, Hunan University, Changsha 410082 (China)

2017-04-15

A modified analytic embedded atom potential has been developed for the Li-W system. The potential has been fitted to physical quantities derived from density functional theory calculations. It is shown that the new potential is capable of reproducing the solubility of solid solution for Li-W systems. The wetting behaviors between solid tungsten and liquid Li are examined by using molecular dynamics simulations. The MD simulation results for the Li droplet wetting on the W surface illustrated that our MAEAM potential model has a good forecasting ability for the contact angle of liquid Li on W the cleaning surface above the wetting temperature. And the results of Li film dewetting from the W surfaces are consistent with relative experimental results. It is believed that the potential can be used to investigate the surfaces wettability of liquid Li on W substrate. We also simulated the lithium droplet on grooved surface. It is shown that the grooving W surfaces can obviously improve the wetting of liquid Li on W surfaces.

Molecular dynamics simulations of water on a hydrophilic silica surface at high air pressures

DEFF Research Database (Denmark)

Zambrano, H.A.; Walther, Jens Honore; Jaffe, R.L.

2014-01-01

Wepresent a force field forMolecular Dynamics (MD) simulations ofwater and air in contactwith an amorphous silica surface. We calibrate the interactions of each species present in the systemusing dedicated criteria such as the contact angle of a water droplet on a silica surface, and the solubility...

Plasma assisted surface coating/modification processes: An emerging technology

Science.gov (United States)

Spalvins, T.

1986-01-01

A broad understanding of the numerous ion or plasma assisted surface coating/modification processes is sought. An awareness of the principles of these processes is needed before discussing in detail the ion nitriding technology. On the basis of surface modifications arising from ion or plasma energizing and interactions, it can be broadly classified as deposition of distinct overlay coatings (sputtering-dc, radio frequency, magnetron, reactive; ion plating-diode, triode) and surface property modification without forming a discrete coating (ion implantation, ion beam mixing, laser beam irradiation, ion nitriding, ion carburizing, plasma oxidation). These techniques offer a great flexibility and are capable in tailoring desirable chemical and structural surface properties independent of the bulk properties.

Plasma assisted surface coating/modification processes - An emerging technology

Science.gov (United States)

Spalvins, T.

1987-01-01

A broad understanding of the numerous ion or plasma assisted surface coating/modification processes is sought. An awareness of the principles of these processes is needed before discussing in detail the ion nitriding technology. On the basis of surface modifications arising from ion or plasma energizing and interactions, it can be broadly classified as deposition of distinct overlay coatings (sputtering-dc, radio frequency, magnetron, reactive; ion plating-diode, triode) and surface property modification without forming a discrete coating (ion implantation, ion beam mixing, laser beam irradiation, ion nitriding, ion carburizing, plasma oxidation. These techniques offer a great flexibility and are capable in tailoring desirable chemical and structural surface properties independent of the bulk properties.

Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm

CERN Document Server

Djurabekova, Flyura; Pohjonen, Aarne; Nordlund, Kai

2011-01-01

The effect of electric fields on metal surfaces is fairly well studied, resulting in numerous analytical models developed to understand the mechanisms of ionization of surface atoms observed at very high electric fields, as well as the general behavior of a metal surface in this condition. However, the derivation of analytical models does not include explicitly the structural properties of metals, missing the link between the instantaneous effects owing to the applied field and the consequent response observed in the metal surface as a result of an extended application of an electric field. In the present work, we have developed a concurrent electrodynamic–molecular dynamic model for the dynamical simulation of an electric-field effect and subsequent modification of a metal surface in the framework of an atomistic molecular dynamics (MD) approach. The partial charge induced on the surface atoms by the electric field is assessed by applying the classical Gauss law. The electric forces acting on the partially...

Surface modification by electrolytic plasma processing for high Nb-TiAl alloys

Science.gov (United States)

Gui, Wanyuan; Hao, Guojian; Liang, Yongfeng; Li, Feng; Liu, Xiao; Lin, Junpin

2016-12-01

Metal surface modification by electrolytic plasma processing (EPP) is an innovative treatment widely commonly applied to material processing and pretreatment process of coating and galvanization. EPP involves complex processes and a great deal of parameters, such as preset voltage, current, solution temperature and processing time. Several characterization methods are presented in this paper for evaluating the micro-structure surfaces of Ti45Al8Nb alloys: SEM, EDS, XRD and 3D topography. The results showed that the oxide scale and other contaminants on the surface of Ti45Al8Nb alloys can be effectively removed via EPP. The typical micro-crater structure of the surface of Ti45Al8Nb alloys were observed by 3D topography after EPP to find that the mean diameter of the surface structure and roughness value can be effectively controlled by altering the processing parameters. The mechanical properties of the surface according to nanomechanical probe testing exhibited slight decrease in microhardness and elastic modulus after EPP, but a dramatic increase in surface roughness, which is beneficial for further processing or coating.

Analysis of the influence of tool dynamics in diamond turning

Energy Technology Data Exchange (ETDEWEB)

Fawcett, S.C.; Luttrell, D.E.; Keltie, R.F.

1988-12-01

This report describes the progress in defining the role of machine and interface dynamics on the surface finish in diamond turning. It contains a review of literature from conventional and diamond machining processes relating tool dynamics, material interactions and tool wear to surface finish. Data from experimental measurements of tool/work piece interface dynamics are presented as well as machine dynamics for the DTM at the Center.

Dislocation evolution and properties enhancement of GH2036 by laser shock processing: Dislocation dynamics simulation and experiment

Energy Technology Data Exchange (ETDEWEB)

Ren, X.D., E-mail: renxd@mail.ujs.edu.cn [School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013 (China); Zhou, W.F.; Ren, Y.P.; Xu, S.D.; Liu, F.F. [School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013 (China); Yuan, S.Q. [Research Center of Fluid Machinery Engineering and Technical, Jiangsu University, Zhenjiang 212013 (China); Ren, N.F.; Huang, J.J. [School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013 (China)

2016-01-27

This paper systematically investigated the effect of laser shock processing (LSP) on dislocation evolution and microstructure configuration of GH2036 alloy. Surface topography and roughness were tested by Axio CSM 700 microscope. The dislocation configurations were characterized by transmission electron microscope (TEM) and simulated by multi-scale discrete dislocation dynamics (DD) method. The results have confirmed that LSP had a beneficial effect on micro-hardness, which could be increased by 16%, and the surface topography exhibited excellent stability even after thermal cycle. The dislocation density and stress–strain response have strong dependence on laser power intensity. Reasonable agreement between DD simulation and experiments is achieved. The results showed that complex random microstructures can be observed in the shocked surface. The grain refinement mechanism of LSP GH2036 involves dislocation segmentation and twin intersections.

A Monte Carlo/response surface strategy for sensitivity analysis: application to a dynamic model of vegetative plant growth

Science.gov (United States)

Lim, J. T.; Gold, H. J.; Wilkerson, G. G.; Raper, C. D. Jr; Raper CD, J. r. (Principal Investigator)

1989-01-01

We describe the application of a strategy for conducting a sensitivity analysis for a complex dynamic model. The procedure involves preliminary screening of parameter sensitivities by numerical estimation of linear sensitivity coefficients, followed by generation of a response surface based on Monte Carlo simulation. Application is to a physiological model of the vegetative growth of soybean plants. The analysis provides insights as to the relative importance of certain physiological processes in controlling plant growth. Advantages and disadvantages of the strategy are discussed.

Enhanced Dynamics of Hydrated tRNA on Nanodiamond Surfaces: A Combined Neutron Scattering and MD Simulation Study.

Science.gov (United States)

Dhindsa, Gurpreet K; Bhowmik, Debsindhu; Goswami, Monojoy; O'Neill, Hugh; Mamontov, Eugene; Sumpter, Bobby G; Hong, Liang; Ganesh, Panchapakesan; Chu, Xiang-Qiang

2016-09-14

Nontoxic, biocompatible nanodiamonds (ND) have recently been implemented in rational, systematic design of optimal therapeutic use in nanomedicines. However, hydrophilicity of the ND surface strongly influences structure and dynamics of biomolecules that restrict in situ applications of ND. Therefore, fundamental understanding of the impact of hydrophilic ND surface on biomolecules at the molecular level is essential. For tRNA, we observe an enhancement of dynamical behavior in the presence of ND contrary to generally observed slow motion at strongly interacting interfaces. We took advantage of neutron scattering experiments and computer simulations to demonstrate this atypical faster dynamics of tRNA on ND surface. The strong attractive interactions between ND, tRNA, and water give rise to unlike dynamical behavior and structural changes of tRNA in front of ND compared to without ND. Our new findings may provide new design principles for safer, improved drug delivery platforms.

TENSOR CALCULUS with applications to Differential Theory of Surfaces and Dynamics

DEFF Research Database (Denmark)

Nielsen, Søren R. K.

The present outline on tensor calculus with special application to differential theory of surfaces and dynamics represents a modified and extended version of a lecture note written by the author as an introduction to a course on shell theory given together with Ph.D. Jesper Winther Stærdahl...

Optimizing conjunctive use of surface water and groundwater resources with stochastic dynamic programming

DEFF Research Database (Denmark)

Davidsen, Claus; Liu, Suxia; Mo, Xinguo

2014-01-01

. A stochastic dynamic programming (SDP) approach is used to minimize the basin-wide total costs arising from water allocations and water curtailments. Dynamic allocation problems with inclusion of groundwater resources proved to be more complex to solve with SDP than pure surface water allocation problems due...... to head-dependent pumping costs. These dynamic pumping costs strongly affect the total costs and can lead to non-convexity of the future cost function. The water user groups (agriculture, industry, domestic) are characterized by inelastic demands and fixed water allocation and water supply curtailment...

Using impulses to control the convergence toward invariant surfaces of continuous dynamical systems

International Nuclear Information System (INIS)

Marão, José; Liu Xinzhi; Figueiredo, Annibal

2012-01-01

Let us consider a smooth invariant surface S of a given ordinary differential equations system. In this work we develop an impulsive control method in order to assure that the trajectories of the controlled system converge toward the surface S. The method approach is based on a property of a certain class of invariant surfaces whose the dynamics associated to their transverse directions can be described by a non-autonomous linear system. This fact allows to define an impulsive system which drives the trajectories toward the surface S. Also, we set up a definition of local stability exponents which can be associated to such kind of invariant surface.

Array processing for seismic surface waves

Energy Technology Data Exchange (ETDEWEB)

Marano, S.

2013-07-01

This dissertation submitted to the Swiss Federal Institute of Technology ETH in Zurich takes a look at the analysis of surface wave properties which allows geophysicists to gain insight into the structure of the subsoil, thus avoiding more expensive invasive techniques such as borehole drilling. This thesis aims at improving signal processing techniques for the analysis of surface waves in various directions. One main contribution of this work is the development of a method for the analysis of seismic surface waves. The method also deals with the simultaneous presence of multiple waves. Several computational approaches to minimize costs are presented and compared. Finally, numerical experiments that verify the effectiveness of the proposed cost function and resulting array geometry designs are presented. These lead to greatly improved estimation performance in comparison to arbitrary array geometries.

Array processing for seismic surface waves

International Nuclear Information System (INIS)

Marano, S.

2013-01-01

This dissertation submitted to the Swiss Federal Institute of Technology ETH in Zurich takes a look at the analysis of surface wave properties which allows geophysicists to gain insight into the structure of the subsoil, thus avoiding more expensive invasive techniques such as borehole drilling. This thesis aims at improving signal processing techniques for the analysis of surface waves in various directions. One main contribution of this work is the development of a method for the analysis of seismic surface waves. The method also deals with the simultaneous presence of multiple waves. Several computational approaches to minimize costs are presented and compared. Finally, numerical experiments that verify the effectiveness of the proposed cost function and resulting array geometry designs are presented. These lead to greatly improved estimation performance in comparison to arbitrary array geometries

Body surface adaptations to boundary-layer dynamics

NARCIS (Netherlands)

Videler, J.J.

1995-01-01

Evolutionary processes have adapted nektonic animals to interact efficiently with the water that surrounds them. Not all these adaptations serve the same purpose. This paper concentrates on reduction of drag due to friction in the boundary layer close to the body surface. Mucus, compliant skins,

Dynamic properties of a dirt and a synthetic equine racetrack surface measured by a track-testing device.

Science.gov (United States)

Setterbo, J J; Fyhrie, P B; Hubbard, M; Upadhyaya, S K; Stover, S M

2013-01-01

Racetrack surface is a risk factor for Thoroughbred racehorse injury and death that can be engineered and managed. To investigate the relationship between surface and injury, the mechanical behaviour of dirt and synthetic track surfaces must be quantified. To compare dynamic properties of a dirt and a synthetic surface in situ using a track-testing device designed to simulate equine hoof impact; and to determine the effects of impact velocity, impact angle and repeated impact on dynamic surface behaviour. A track-testing device measured force and displacement during impact into a dirt and a synthetic surface at 3 impact velocities (1.91, 2.30, 2.63 m/s), 2 impact angles (0°, 20° from vertical), and 2 consecutive impacts (initial, repeat). Surfaces were measured at 3 locations/day for 3 days. The effects of surface type, impact velocity, impact angle and impact number on dynamic surface properties were assessed using analysis of variance. Synthetic surface maximum forces, load rates and stiffnesses were 37-67% of dirt surface values. Surfaces were less stiff with lower impact velocities, angled impacts and initial impacts. The magnitude of differences between dirt and synthetic surfaces increased for repeat impacts and higher impact velocities. The synthetic surface was generally softer than the dirt surface. Greatly increased hardness for repeat impacts corroborates the importance of maintenance. Results at different impact velocities suggest that surface differences will persist at higher impact velocities. For both surfaces it is clearly important to prevent horse exposure to precompacted surfaces, particularly during high-speed training when the surface has already been trampled. These data should be useful in coordinating racetrack surface management with racehorse training to prevent injuries. © 2012 EVJ Ltd.

Estimation of surface absorptivity in laser surface heating process with experimental data

International Nuclear Information System (INIS)

Chen, H-T; Wu, X-Y

2006-01-01

This study applies a hybrid technique of the Laplace transform and finite-difference methods in conjunction with the least-squares method and experimental temperature data inside the test material to predict the unknown surface temperature, heat flux and absorptivity for various surface conditions in the laser surface heating process. In this study, the functional form of the surface temperature is unknown a priori and is assumed to be a function of time before performing the inverse calculation. In addition, the whole time domain is divided into several analysis sub-time intervals and then these unknown estimates on each analysis interval can be predicted. In order to show the accuracy of the present inverse method, comparisons are made among the present estimates, direct results and previous results, showing that the present estimates agree with the direct results for the simulated problem. However, the present estimates of the surface absorptivity deviate slightly from previous estimated results under the assumption of constant thermal properties. The effect of the surface conditions on the surface absorptivity and temperature is not negligible

Surface analytical techniques applied to minerals processing

International Nuclear Information System (INIS)

Smart, R.St.C.

1991-01-01

An understanding of the chemical and physical forms of the chemically altered layers on the surfaces of base metal sulphides, particularly in the form of hydroxides, oxyhydroxides and oxides, and the changes that occur in them during minerals processing lies at the core of a complete description of flotation chemistry. This paper reviews the application of a variety of surface-sensitive techniques and methodologies applied to the study of surface layers on single minerals, mixed minerals, synthetic ores and real ores. Evidence from combined XPS/SAM/SEM studies have provided images and analyses of three forms of oxide, oxyhydroxide and hydroxide products on the surfaces of single sulphide minerals, mineral mixtures and complex sulphide ores. 4 refs., 2 tabs., 4 figs

The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

International Nuclear Information System (INIS)

Nguyen, Duc; Girolami, Gregory S.; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Lyding, Joseph; Gruebele, Martin

2014-01-01

Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB 2 glass surface, two-state hopping of 1–2 nm diameter cooperatively rearranging regions or “clusters” occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (<0.5 nm) imaging, scanning tunneling spectroscopy and voltage modulation, ruling out individual atoms, diffusing adsorbates, or pinned charges as the origin of the observed two-state hopping. Smaller clusters are more likely to hop, larger ones are more likely to be immobile. HfB 2 has a very high bulk glass transition temperature T g , and we observe no three-state hopping or sequential two-state hopping previously seen on lower T g glass surfaces. The electronic density of states of clusters does not change when they hop up or down, allowing us to calibrate an accurate relative z-axis scale. By directly measuring and histogramming single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how “mixed” features can show up in surface dynamics of glasses

Dynamic Surface Control and Its Application to Lateral Vehicle Control

Directory of Open Access Journals (Sweden)

Bongsob Song

2014-01-01

Full Text Available This paper extends the design and analysis methodology of dynamic surface control (DSC in Song and Hedrick, 2011, for a more general class of nonlinear systems. When rotational mechanical systems such as lateral vehicle control and robot control are considered for applications, sinusoidal functions are easily included in the equation of motions. If such a sinusoidal function is used as a forcing term for DSC, the stability analysis faces the difficulty due to highly nonlinear functions resulting from the low-pass filter dynamics. With modification of input variables to the filter dynamics, the burden of mathematical analysis can be reduced and stability conditions in linear matrix inequality form to guarantee the quadratic stability via DSC are derived for the given class of nonlinear systems. Finally, the proposed design and analysis approach are applied to lateral vehicle control for forward automated driving and backward parallel parking at a low speed as well as an illustrative example.

Numerical modelling of surface waves generated by low frequency electromagnetic field for silicon refinement process

Science.gov (United States)

Geža, V.; Venčels, J.; Zāģeris, Ģ.; Pavlovs, S.

2018-05-01

One of the most perspective methods to produce SoG-Si is refinement via metallurgical route. The most critical part of this route is refinement from boron and phosphorus, therefore, approach under development will address this problem. An approach of creating surface waves on silicon melt’s surface is proposed in order to enlarge its area and accelerate removal of boron via chemical reactions and evaporation of phosphorus. A two dimensional numerical model is created which include coupling of electromagnetic and fluid dynamic simulations with free surface dynamics. First results show behaviour similar to experimental results from literature.

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

DEFF Research Database (Denmark)

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

2014-01-01

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

Surface quality in rapid prototype MMD process

Directory of Open Access Journals (Sweden)

Lisandro Vargas Henríquez

2004-09-01

Full Text Available This article summarises a Manufacturing Materials and Processes MSc thesis written for the Mechanical and Electrical Engineering Department. The paper shows the interaction of process, gap (deposition distance and extursion terminal velocity modelled process parameters for CEIF's (Centro de Equipos Interfacultades rapid prototype molten material deposit (MMD Titan SH-1 machine by analysing prototupes improved surface quality and resistence to tension and characterising material. The project applies experimental design criteria for orientating the selection of experimental process parameters. Acrylonitrile-buttadin-styrene (ABS had alredy been mechanically and physicochemically characterised (i.e the material used in the MMD process.

Optimal Hotspots of Dynamic Surfaced-Enhanced Raman Spectroscopy for Drugs Quantitative Detection.

Science.gov (United States)

Yan, Xiunan; Li, Pan; Zhou, Binbin; Tang, Xianghu; Li, Xiaoyun; Weng, Shizhuang; Yang, Liangbao; Liu, Jinhuai

2017-05-02

Surface-enhanced Raman spectroscopy (SERS) as a powerful qualitative analysis method has been widely applied in many fields. However, SERS for quantitative analysis still suffers from several challenges partially because of the absence of stable and credible analytical strategy. Here, we demonstrate that the optimal hotspots created from dynamic surfaced-enhanced Raman spectroscopy (D-SERS) can be used for quantitative SERS measurements. In situ small-angle X-ray scattering was carried out to in situ real-time monitor the formation of the optimal hotspots, where the optimal hotspots with the most efficient hotspots were generated during the monodisperse Au-sol evaporating process. Importantly, the natural evaporation of Au-sol avoids the nanoparticles instability of salt-induced, and formation of ordered three-dimensional hotspots allows SERS detection with excellent reproducibility. Considering SERS signal variability in the D-SERS process, 4-mercaptopyridine (4-mpy) acted as internal standard to validly correct and improve stability as well as reduce fluctuation of signals. The strongest SERS spectra at the optimal hotspots of D-SERS have been extracted to statistics analysis. By using the SERS signal of 4-mpy as a stable internal calibration standard, the relative SERS intensity of target molecules demonstrated a linear response versus the negative logarithm of concentrations at the point of strongest SERS signals, which illustrates the great potential for quantitative analysis. The public drugs 3,4-methylenedioxymethamphetamine and α-methyltryptamine hydrochloride obtained precise analysis with internal standard D-SERS strategy. As a consequence, one has reason to believe our approach is promising to challenge quantitative problems in conventional SERS analysis.

Dynamic Modeling of Process Technologies for Closed-Loop Water Recovery Systems

Science.gov (United States)

Allada, Rama Kumar; Lange, Kevin E.; Anderson, Molly S.

2012-01-01

Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents dynamic simulations of chemical process for primary processor technologies including: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system, the Wiped-Film Rotating Disk (WFRD), and post-distillation water polishing processes such as the Volatiles Removal Assembly (VRA). These dynamic models were developed using the Aspen Custom Modeler (Registered TradeMark) and Aspen Plus(Registered TradeMark) process simulation tools. The results expand upon previous work for water recovery technology models and emphasize dynamic process modeling and results. The paper discusses system design, modeling details, and model results for each technology and presents some comparisons between the model results and available test data. Following these initial comparisons, some general conclusions and forward work are discussed.

Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures

Energy Technology Data Exchange (ETDEWEB)

Kalinin, Sergei V.; Kim, Yunseok; Fong, Dillon D.; Morozovska, Anna N.

2018-01-25

For over 70 years, ferroelectric materials have been one of the central research topics for condensed matter physics and material science, an interest driven both by fundamental science and applications. However, ferroelectric surfaces, the key component of ferroelectric films and nanostructures, still present a significant theoretical and even conceptual challenge. Indeed, stability of ferroelectric phase per se necessitates screening of polarization charge. At surfaces, this can lead to coupling between ferroelectric and semiconducting properties of material, or with surface (electro) chemistry, going well beyond classical models applicable for ferroelectric interfaces. In this review, we summarize recent studies of surface-screening phenomena in ferroelectrics. We provide a brief overview of the historical understanding of the physics of ferroelectric surfaces, and existing theoretical models that both introduce screening mechanisms and explore the relationship between screening and relevant aspects of ferroelectric functionalities starting from phase stability itself. Given that the majority of ferroelectrics exist in multiple-domain states, we focus on local studies of screening phenomena using scanning probe microscopy techniques. We discuss recent studies of static and dynamic phenomena on ferroelectric surfaces, as well as phenomena observed under lateral transport, light, chemical, and pressure stimuli. We also note that the need for ionic screening renders polarization switching a coupled physical-electrochemical process and discuss the non-trivial phenomena such as chaotic behavior during domain switching that stem from this.

Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures

Science.gov (United States)

Kalinin, Sergei V.; Kim, Yunseok; Fong, Dillon D.; Morozovska, Anna N.

2018-03-01

For over 70 years, ferroelectric materials have been one of the central research topics for condensed matter physics and material science, an interest driven both by fundamental science and applications. However, ferroelectric surfaces, the key component of ferroelectric films and nanostructures, still present a significant theoretical and even conceptual challenge. Indeed, stability of ferroelectric phase per se necessitates screening of polarization charge. At surfaces, this can lead to coupling between ferroelectric and semiconducting properties of material, or with surface (electro) chemistry, going well beyond classical models applicable for ferroelectric interfaces. In this review, we summarize recent studies of surface-screening phenomena in ferroelectrics. We provide a brief overview of the historical understanding of the physics of ferroelectric surfaces, and existing theoretical models that both introduce screening mechanisms and explore the relationship between screening and relevant aspects of ferroelectric functionalities starting from phase stability itself. Given that the majority of ferroelectrics exist in multiple-domain states, we focus on local studies of screening phenomena using scanning probe microscopy techniques. We discuss recent studies of static and dynamic phenomena on ferroelectric surfaces, as well as phenomena observed under lateral transport, light, chemical, and pressure stimuli. We also note that the need for ionic screening renders polarization switching a coupled physical–electrochemical process and discuss the non-trivial phenomena such as chaotic behavior during domain switching that stem from this. ).

Zerodur polishing process for high surface quality and high efficiency

International Nuclear Information System (INIS)

Tesar, A.; Fuchs, B.

1992-08-01

Zerodur is a glass-ceramic composite importance in applications where temperature instabilities influence optical and mechanical performance, such as in earthbound and spaceborne telescope mirror substrates. Polished Zerodur surfaces of high quality have been required for laser gyro mirrors. Polished surface quality of substrates affects performance of high reflection coatings. Thus, the interest in improving Zerodur polished surface quality has become more general. Beyond eliminating subsurface damage, high quality surfaces are produced by reducing the amount of hydrated material redeposited on the surface during polishing. With the proper control of polishing parameters, such surfaces exhibit roughnesses of < l Angstrom rms. Zerodur polishing was studied to recommend a high surface quality polishing process which could be easily adapted to standard planetary continuous polishing machines and spindles. This summary contains information on a polishing process developed at LLNL which reproducibly provides high quality polished Zerodur surfaces at very high polishing efficiencies

Estimation of the under-surface temperature pattern by dynamic remote sensing

Energy Technology Data Exchange (ETDEWEB)

Inamura, M [Univ. of Tokyo; Tao, R; Katsuma, T; Toyota, H

1977-10-01

There are three basic classifications of remote sensing: passive RS, which involves measurement of reflected solar radiation; active RS, which involves the use of microwaves or laser radar; and infrared scanning. These methods make possible the determination of an object's surface temperature, its effective emissivity, and its effective reflectivity. The surface temperature, in effect, contains information concerning the structure below the surface. Fundamental experiments were conducted to extract sub-surface information by means of 'dynamic remote sensing.' Aluminum objects were embedded in a container filled with sand, and the container was heated from below. First, the spatial transfer function of the medium (sand) was determined, the surface temperature pattern was filtered, and the subsurface temperature pattern was calculated, allowing the subsurface forms of the aluminum objects to be estimated. The relationship between the thermal input (bottom temperature) and the thermal output (surface temperature) was expressed in terms of electrical circuit analogs, and the heat capacity and thermal conductivity of the sample were calculated, permitting estimation of its composition. This technique will be useful for groundwater and mineral exploration and for nondestructive testing.

Implications of fractured Arctic perennial ice cover on thermodynamic and dynamic sea ice processes

Science.gov (United States)

Asplin, Matthew G.; Scharien, Randall; Else, Brent; Howell, Stephen; Barber, David G.; Papakyriakou, Tim; Prinsenberg, Simon

2014-04-01

Decline of the Arctic summer minimum sea ice extent is characterized by large expanses of open water in the Siberian, Laptev, Chukchi, and Beaufort Seas, and introduces large fetch distances in the Arctic Ocean. Long waves can propagate deep into the pack ice, thereby causing flexural swell and failure of the sea ice. This process shifts the floe size diameter distribution smaller, increases floe surface area, and thereby affects sea ice dynamic and thermodynamic processes. The results of Radarsat-2 imagery analysis show that a flexural fracture event which occurred in the Beaufort Sea region on 6 September 2009 affected ˜40,000 km2. Open water fractional area in the area affected initially decreased from 3.7% to 2.7%, but later increased to ˜20% following wind-forced divergence of the ice pack. Energy available for lateral melting was assessed by estimating the change in energy entrainment from longwave and shortwave radiation in the mixed-layer of the ocean following flexural fracture. 11.54 MJ m-2 of additional energy for lateral melting of ice floes was identified in affected areas. The impact of this process in future Arctic sea ice melt seasons was assessed using estimations of earlier occurrences of fracture during the melt season, and is discussed in context with ocean heat fluxes, atmospheric mixing of the ocean mixed layer, and declining sea ice cover. We conclude that this process is an important positive feedback to Arctic sea ice loss, and timing of initiation is critical in how it affects sea ice thermodynamic and dynamic processes.