WorldWideScience

Sample records for dynamically generated interfaces

  1. Dynamically Generated Interfaces in XML Based Architecture

    CERN Document Server

    Gupta, Minit

    2009-01-01

    Providing on-line services on the Internet will require the definition of flexible interfaces that are capable of adapting to the user's characteristics. This is all the more important in the context of medical applications like home monitoring, where no two patients have the same medical profile. Still, the problem is not limited to the capacity of defining generic interfaces, as has been made possible by UIML, but also to define the underlying information structures from which these may be generated. The DIATELIC project deals with the tele-monitoring of patients under peritoneal dialysis. By means of XML abstractions, termed as "medical components", to represent the patient's profile, the application configures the customizable properties of the patient's interface and generates a UIML document dynamically. The interface allows the patient to feed the data manually or use a device which allows "automatic data acquisition". The acquired medical data is transferred to an expert system, which analyses the dat...

  2. Abnormal enhancement of interface trap generation under dynamic oxide field stress at MHz region

    OpenAIRE

    Zhu, Shiyang; Nakajima, Anri

    2005-01-01

    By stressing metal-oxide-semiconductor field-effect transistors with ultrathin silicon dioxide or oxynitride gate dielectrics under square wave form voltage at the MHz region, an abnormal enhancement of interface trap generation in the midchannel region has been observed at some special frequencies. A hypothesis, including self-accelerating interface trap generation originated from the positive feedback of a charge pumping current to be contributed by the stress-induced near-interface oxide t...

  3. Next Generation Search Interfaces

    Science.gov (United States)

    Roby, W.; Wu, X.; Ly, L.; Goldina, T.

    2015-09-01

    Astronomers are constantly looking for easier ways to access multiple data sets. While much effort is spent on VO, little thought is given to the types of User Interfaces we need to effectively search this sort of data. For instance, an astronomer might need to search Spitzer, WISE, and 2MASS catalogs and images then see the results presented together in one UI. Moving seamlessly between data sets is key to presenting integrated results. Results need to be viewed using first class, web based, integrated FITS viewers, XY Plots, and advanced table display tools. These components should be able to handle very large datasets. To make a powerful Web based UI that can manage and present multiple searches to the user requires taking advantage of many HTML5 features. AJAX is used to start searches and present results. Push notifications (Server Sent Events) monitor background jobs. Canvas is required for advanced result displays. Lesser known CSS3 technologies makes it all flow seamlessly together. At IPAC, we have been developing our Firefly toolkit for several years. We are now using it to solve this multiple data set, multiple queries, and integrated presentation problem to create a powerful research experience. Firefly was created in IRSA, the NASA/IPAC Infrared Science Archive (http://irsa.ipac.caltech.edu). Firefly is the core for applications serving many project archives, including Spitzer, Planck, WISE, PTF, LSST and others. It is also used in IRSA's new Finder Chart and catalog and image displays.

  4. Water Orientation at Ceramide/Water Interfaces Studied by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulation

    KAUST Repository

    Adhikari, Aniruddha

    2016-10-10

    Lipid/water interaction is essential for many biological processes. The water structure at the nonionic lipid interface remains little known, and there is no scope of a priori prediction of water orientation at nonionic interfaces, either. Here, we report our study combining advanced nonlinear spectroscopy and molecular dynamics simulation on the water orientation at the ceramide/water interface. We measured χ spectrum in the OH stretch region of ceramide/isotopically diluted water interface using heterodyne-detected vibrational sum-frequency generation spectroscopy and found that the interfacial water prefers an overall hydrogen-up orientation. Molecular dynamics simulation indicates that this preferred hydrogen-up orientation of water is determined by a delicate balance between hydrogen-up and hydrogen-down orientation induced by lipid-water and intralipid hydrogen bonds. This mechanism also suggests that water orientation at neutral lipid interfaces depends highly on the chemical structure of the lipid headgroup, in contrast to the charged lipid interfaces where the net water orientation is determined solely by the charge of the lipid headgroup.

  5. Multi-purpose droop controllers incorporating a passivity-based stabilizer for unified control of electronically interfaced distributed generators including primary source dynamics.

    Science.gov (United States)

    Azimi, Seyed Mohammad; Afsharnia, Saeed

    2016-07-01

    This paper presents multi-purpose droop controllers for electronically-interfaced distributed generators (EI-DGs). These controllers allow the micro-grids to operate in grid-connected mode, islanded mode and mode transition transients with a unique control configuration. The active and reactive-power sharing among EI-DGs are satisfied by the proposed droop controllers in islanded mode. On the other hand, in the grid-connected mode, the droop controllers adjust the output active and reactive-powers of EI-DGs at the pre-programmed constant levels. The provision of sufficient damping capability and maintenance of the transient stability in all operational modes of EI-DGs are warranted by the suggested stabilizer. This stabilizer, which is designed using the passivity-based control (PBC) approach, is incorporated in the droop controllers to dampen power-angle, frequency and voltage deviations during large transients using solely local information. The primary source dynamics of EI-DGs are also considered. It is analytically proven that the presence of the primary source dynamics leads to attenuation of the damping capability of EI-DGs in transients. To compensate the adverse effect of the primary source dynamics during transients a novel compensator is inserted in the frequency-droop loop. Finally, time-domain simulations are performed on a multi-resources MG to verify the analytical results compared to those obtained, based on a recently-developed strategy.

  6. Vibrational Dynamics of Interfacial Water by Free Induction Decay Sum Frequency Generation (FID-SFG) at the Al2O3(1120)/H2O Interface.

    Science.gov (United States)

    Boulesbaa, Abdelaziz; Borguet, Eric

    2014-02-06

    The dephasing dynamics of a vibrational coherence may reveal the interactions of chemical functional groups with their environment. To investigate this process at a surface, we employ free induction decay sum frequency generation (FID-SFG) to measure the time that it takes for free OH stretch oscillators at the charged (pH ≈ 13, KOH) interface of alumina/water (Al2O3/H2O) to lose their collective coherence. By employing noncollinear optical parametric amplification (NOPA) technology and nonlinear vibrational spectroscopy, we showed that the single free OH peak actually corresponds to two distinct oscillators oriented opposite to each other and measured the total dephasing time, T2, of the free OH stretch modes at the Al2O3/H2O interface with a sub-40 fs temporal resolution. Our results suggested that the free OH oscillators associated with interfacial water dephase on the time scale of 89.4 ± 6.9 fs, whereas the homogeneous dephasing of interfacial alumina hydroxyls is an order of magnitude slower.

  7. SQL Generation for Natural Language Interface

    Directory of Open Access Journals (Sweden)

    László Kovács

    2009-05-01

    Full Text Available A hot issue in the area of database management is to provide a high level interface for nontechnical users. An important research direction is the application of natural language interface. The paperpresents an interface module that converts user’s query given in natural language into a corresponding SQL command. After clustering the input sentence, a pushdown automaton is used to verify the syntax. The corresponding SQL code is generated by a semantic matcher module.

  8. Dynamic actuation using nano-bio interfaces

    Directory of Open Access Journals (Sweden)

    Ian Y. Wong

    2010-06-01

    Full Text Available The nanoscale dimensions, sensitive electronic control, and flexible architecture of new generations of nanomaterials and nanofabrication techniques hold immense promise not only for electronic devices, but also biological interfaces. As the size scales of these materials approach biological species, interfaces with characteristics designed to emulate their nanoscale biological counterparts are becoming possible. These new systems have higher biocompatibility, functionality, and lower cell toxicity than their microscale predecessors. While stellar examples have been demonstrated for biomolecular detection and imaging, exciting new possibilities for long-term integration and dynamic stimulation are now emerging, including protein activation, membrane integration and intracellular delivery. These tailored interfaces may lead to improved regenerative medicine, gene therapy and neural prosthetics.

  9. Dynamic Morphologies of Microscale Droplet Interface Bilayers

    Energy Technology Data Exchange (ETDEWEB)

    Mruetusatorn, Prachya [ORNL; Boreyko, Jonathan B [ORNL; Sarles, Stephen A [ORNL; Venkatesan, Guru [The University of Tennessee; Hayes, Douglas G [ORNL; Collier, Pat [ORNL

    2014-01-01

    Droplet interface bilayers (DIBs) are a powerful platform for studying the dynamics of synthetic cellular membranes; however, very little has been done to exploit the unique dynamical features of DIBs. Here, we generate microscale droplet interface bilayers ( DIBs) by bringing together femtoliter-volume water droplets in a microfluidic oil channel, and characterize morphological changes of the DIBs as the droplets shrink due to evaporation. By varying the initial conditions of the system, we identify three distinct classes of dynamic morphology. (1) Buckling and Fission: When forming DIBs using the lipid-out method (lipids in oil phase), lipids in the shrinking monolayers continually pair together and slide into the bilayer to conserve their mass. As the bilayer continues to grow, it becomes confined, buckles, and eventually fissions one or more vesicles. (2) Uniform Shrinking: When using the lipid-in method (lipids in water phase) to form DIBs, lipids uniformly transfer from the monolayers and bilayer into vesicles contained inside the water droplets. (3) Stretching and Unzipping: Finally, when the droplets are pinned to the wall(s) of the microfluidic channel, the droplets become stretched during evaporation, culminating in the unzipping of the bilayer and droplet separation. These findings offer a better understanding of the dynamics of coupled lipid interfaces.

  10. Dynamically Generated $\\Xi (1690)$

    CERN Document Server

    Sekihara, Takayasu

    2016-01-01

    We show that the $\\Xi (1690)$ resonance can be dynamically generated in the $s$-wave $\\bar{K} \\Sigma$-$\\bar{K} \\Lambda$-$\\pi \\Xi$-$\\eta \\Xi$ coupled-channels chiral unitary approach. In our model, the $\\Xi (1690)$ resonance appears near the $\\bar{K} \\Sigma$ threshold as a $\\bar{K} \\Sigma$ molecular state and the experimental data are reproduced well. We discuss properties of the dynamically generated $\\Xi (1690)$.

  11. Molecular dynamics of interface rupture

    Science.gov (United States)

    Koplik, Joel; Banavar, Jayanth R.

    1993-01-01

    Several situations have been studied in which a fluid-vapor or fluid-fluid interface ruptures, using molecular dynamics simulations of 3000 to 20,000 Lennard-Jones molecules in three dimensions. The cases studied are the Rayleigh instability of a liquid thread, the burst of a liquid drop immersed in a second liquid undergoing shear, and the rupture of a liquid sheet in an extensional flow. The late stages of the rupture process involve the gradual withdrawal of molecules from a thinning neck, or the appearance and growth of holes in a sheet. In all cases, it is found that despite the small size of the systems studied, tens of angstroms, the dynamics is in at least qualitative accord with the behavior expected from continuum calculations, and in some cases the agreement is to within tens of percent. Remarkably, this agreement occurs even though the Eulerian velocity and stress fields are essentially unmeasurable - dominated by thermal noise. The limitations and prospects for such molecular simulation techniques are assessed.

  12. Molecular dynamics of interface rupture

    Science.gov (United States)

    Koplik, Joel; Banavar, Jayanth R.

    1993-01-01

    Several situations have been studied in which a fluid-vapor or fluid-fluid interface ruptures, using molecular dynamics simulations of 3000 to 20,000 Lennard-Jones molecules in three dimensions. The cases studied are the Rayleigh instability of a liquid thread, the burst of a liquid drop immersed in a second liquid undergoing shear, and the rupture of a liquid sheet in an extensional flow. The late stages of the rupture process involve the gradual withdrawal of molecules from a thinning neck, or the appearance and growth of holes in a sheet. In all cases, it is found that despite the small size of the systems studied, tens of angstroms, the dynamics is in at least qualitative accord with the behavior expected from continuum calculations, and in some cases the agreement is to within tens of percent. Remarkably, this agreement occurs even though the Eulerian velocity and stress fields are essentially unmeasurable - dominated by thermal noise. The limitations and prospects for such molecular simulation techniques are assessed.

  13. Experiments showing dynamics of materials interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Benjamin, R.F. [Los Alamos National Lab., NM (United States). Dynamic Experimentation Div.

    1997-02-01

    The discipline of materials science and engineering often involves understanding and controlling properties of interfaces. The authors address the challenge of educating students about properties of interfaces, particularly dynamic properties and effects of unstable interfaces. A series of simple, inexpensive, hands-on activities about fluid interfaces provides students with a testbed to develop intuition about interface dynamics. The experiments highlight the essential role of initial interfacial perturbations in determining the dynamic response of the interface. The experiments produce dramatic, unexpected effects when initial perturbations are controlled and inhibited. These activities help students to develop insight about unstable interfaces that can be applied to analogous problems in materials science and engineering. The lessons examine ``Rayleigh-Taylor instability,`` an interfacial instability that occurs when a higher-density fluid is above a lower-density fluid.

  14. Autonomic html interface generator for web applications

    CERN Document Server

    Bassil, Youssef; 10.5121/ijwest.2012.3104

    2012-01-01

    Recent advances in computing systems have led to a new digital era in which every area of life is nearly interrelated with information technology. However, with the trend towards large-scale IT systems, a new challenge has emerged. The complexity of IT systems is becoming an obstacle that hampers the manageability, operability, and maintainability of modern computing infrastructures. Autonomic computing popped up to provide an answer to these ever-growing pitfalls. Fundamentally, autonomic systems are self-configuring, self-healing, self-optimizing, and self-protecting; hence, they can automate all complex IT processes without human intervention. This paper proposes an autonomic HTML web-interface generator based on XML Schema and Style Sheet specifications for self-configuring graphical user interfaces of web applications. The goal of this autonomic generator is to automate the process of customizing GUI web-interfaces according to the ever-changing business rules, policies, and operating environment with th...

  15. Molecular Dynamics Simulations of Interface Failure

    Science.gov (United States)

    Bachlechner, Martina E.; Cao, Deng; Leonard, Robert H.; Owens, Eli T.; Swan, Wm. Trevor, III; Ducatman, Samuel C.

    2007-03-01

    The mechanical integrity of silicon/silicon nitride interfaces is of great importance in their applications in micro electronics and solar cells. Large-scale molecular dynamics simulations are an excellent tool to study mechanical and structural failure of interfaces subjected to externally applied stresses and strains. When pulling the system parallel to the interface, cracks in silicon nitride and slip and pit formation in silicon are typical failure mechanisms. Hypervelocity impact perpendicular to the interface plane leads to structural transformation and delamination at the interface. Influence of system temperature, strain rate, impact velocity, and system size on type and characteristics of failure will be discussed.

  16. A Les Houches Interface for BSM Generators

    Energy Technology Data Exchange (ETDEWEB)

    Alwall, J.; /SLAC; Boos, E.; Dudko, L.; /SINP, Moscow; Gigg, M.; /Durham U., IPPP; Herquet, M.; /Louvain U., CP3; Pukhov, A.; /Moscow State U.; Richardson, P.; /Durham U., IPPP /CERN; Sherstnev, A.; /Cambridge U. /SINP, Moscow; Skands, P.; /CERN /Fermilab

    2007-12-01

    We propose to combine and slightly extend two existing 'Les Houches Accords' to provide a simple generic interface between beyond-the-standard-model parton-level and event-level generators. All relevant information--particle content, quantum numbers of new states, masses, cross sections, parton-level events, etc.--is collected in one single file, which adheres to the Les Houches Event File (LHEF) standard.

  17. A Les Houches Interface for BSM Generators

    Energy Technology Data Exchange (ETDEWEB)

    Alwall, J.; /SLAC; Boos, E.; Dudko, L.; /SINP, Moscow; Gigg, M.; /Durham U., IPPP; Herquet, M.; /Louvain U., CP3; Pukhov, A.; /Moscow State U.; Richardson, P.; /Durham U., IPPP /CERN; Sherstnev, A.; /Cambridge U. /SINP, Moscow; Skands, P.; /CERN /Fermilab

    2008-01-23

    We propose to combine and slightly extend two existing 'Les Houches Accords' to provide a simple generic interface between beyond-the-standard-model parton-level and event-level generators. All relevant information--particle content, quantum numbers of new states, masses, cross sections, parton-level events, etc.--is collected in one single file, which adheres to the Les Houches Event File (LHEF) standard.

  18. User Interface Design For Dynamic Geometry Software

    Directory of Open Access Journals (Sweden)

    Ulrich Kortenkamp

    2010-06-01

    Full Text Available In this article we describe long-standing user interface issues with Dynamic Geometry Software and common approaches to address them. We describe first prototypes of multi-touch-capable DGS. We also give some hints on the educational benefits of proper user interface design.

  19. User Interface Design for Dynamic Geometry Software

    Science.gov (United States)

    Kortenkamp, Ulrich; Dohrmann, Christian

    2010-01-01

    In this article we describe long-standing user interface issues with Dynamic Geometry Software and common approaches to address them. We describe first prototypes of multi-touch-capable DGS. We also give some hints on the educational benefits of proper user interface design.

  20. The dynamics of foams with mobile interfaces

    Science.gov (United States)

    Gratton, Michael B.; Davis, Stephen H.

    2011-11-01

    Using a novel technique for resolving nearly singular integrals, we investigate the dynamics of two-dimensional foams with mobile interfaces and an incompressible, inviscid gas phase by a boundary integral method. For foams with small liquid fractions (CMMI-0826703.

  1. Dynamically generated resonances

    CERN Document Server

    Oset, E; Sarkar, S; Sun, Bao Xi; Vacas, M J Vicente; González, P; Vijande, J; Jido, D; Sekihara, T; Torres, A Martinez; Khemchandani, K

    2009-01-01

    In this talk I report on recent work related to the dynamical generation of baryonic resonances, some made up from pseudoscalar meson-baryon, others from vector meson-baryon and a third type from two meson-one baryon systems. We can establish a correspondence with known baryonic resonances, reinforcing conclusions previously drawn and bringing new light on the nature of some baryonic resonances of higher mass.

  2. DHMI: dynamic holographic microscopy interface

    Science.gov (United States)

    He, Xuefei; Zheng, Yujie; Lee, Woei Ming

    2016-12-01

    Digital holographic microscopy (DHM) is a powerful in-vitro biological imaging tool. In this paper, we report a fully automated off-axis digital holographic microscopy system completed with a graphical user interface in the Matlab environment. The interface primarily includes Fourier domain processing, phase reconstruction, aberration compensation and autofocusing. A variety of imaging operations such as region of interest selection, de-noising mode (filtering and averaging), low frame rate imaging for immediate reconstruction and high frame rate imaging routine ( 27 fps) are implemented to facilitate ease of use.

  3. Dynamical generation of flavour

    Indian Academy of Sciences (India)

    Charanjit Kaur Khosa

    2016-02-01

    We propose the generation of Standard Model fermion hierarchy by the extension of renormalizable SO(10) GUT with O(Ng) family gauge symmetry. In this scenario, Higgs representations of SO(10) also carry family indices and are called Yukawons. Vacuum expectation values of these Yukawon fields break GUT and family symmetry and generate MSSM Yukawa couplings dynamically. We have demonstrated this idea using $10 \\oplus 210 \\oplus 126 \\oplus \\overline{126}$ Higgs irrep, ignoring the contribution of 120-plet which is, however, required for complete fitting of fermion mass-mixing data. The effective MSSM matter fermion couplings to the light Higgs pair are determined by the null eigenvectors of the MSSM-type Higgs doublet superfield mass matrix $\\mathcal{H}$. A consistency condition on the doublet ([1, 2,±1]) mass matrix (Det($\\mathcal{H}$) = 0) is required to keep one pair of Higgs doublets light in the effective MSSM. We show that the Yukawa structure generated by null eigenvectors of $\\mathcal{H}$ are of generic kind required by the MSSM. A hidden sector with a pair of (Sab; ab) fields breaks supersymmetry and facilitates DO(Ng) = 0. SUSY breaking is communicated via supergravity. In this scenario, matter fermion Yukawa couplings are reduced from 15 to just 3 parameters in MSGUT with three generations.

  4. Dynamical transitions of a driven Ising interface.

    Science.gov (United States)

    Sahai, Manish K; Sengupta, Surajit

    2008-03-01

    We study the structure of an interface in a three-dimensional Ising system created by an external nonuniform field H(r,t) . H changes sign over a two-dimensional plane of arbitrary orientation. When the field is pulled with velocity v(e) , [i.e., H(r,t)=H(r-v(e)t) ], the interface undergoes several dynamical transitions. For low velocities it is pinned by the field profile and moves along with it, the distribution of local slopes undergoing a series of commensurate-incommensurate transitions. For large v(e) the interface depins and grows with Kardar-Parisi-Zhang exponents.

  5. Ultrafast excited-state dynamics at interfaces: fluorescent DNA probes at the dodecane/water interface

    Science.gov (United States)

    Licari, Giuseppe; Vauthey, Eric

    2015-08-01

    Although the interfaces between two isotropic media are of primary importance in many areas of science and technology, their properties are only partially understood. Our strategy to obtain an insight into these properties is to investigate the ultrafast excited-state dynamics of environment-sensitive molecular probes at liquid interfaces using time-resolved surface second harmonic generation, and to compare it with the dynamics of the same molecules in bulk solutions. Additionally, this approach gives rich information on how the chemical reactivity may change when going from the bulk phase to the interface. This is illustrated by an investigation performed with a series of fluorescent DNA probes at the dodecane/water interface without and with the presence of DNA in the aqueous phase. Substantial differences in the conformation of these cyanine dyes (aggregated or not) and in the excited-state dynamics are observed when going from bulk solutions to the interface. Moreover, the presence of double-stranded DNA in the aqueous phase induces some chirality at the interface.

  6. Dynamics of swimming bacteria at complex interfaces

    CERN Document Server

    Lopez, Diego

    2014-01-01

    Flagellated bacteria exploiting helical propulsion are known to swim along circular trajectories near surfaces. Fluid dynamics predicts this circular motion to be clockwise (CW) above a rigid surface (when viewed from inside the fluid) and counter-clockwise (CCW) below a free surface. Recent experimental investigations showed that complex physicochemical processes at the nearby surface could lead to a change in the direction of rotation, both at solid surfaces absorbing slip-inducing polymers and interfaces covered with surfactants. Motivated by these results, we use a far-field hydrodynamic model to predict the kinematics of swimming near three types of interfaces: clean fluid-fluid interface, slipping rigid wall, and a fluid interface covered by incompressible surfactants. Representing the helical swimmer by a superposition of hydrodynamic singularities, we first show that in all cases the surfaces reorient the swimmer parallel to the surface and attract it, both of which are a consequence of the Stokes dip...

  7. Interdimensional universality of dynamic interfaces.

    Science.gov (United States)

    Kim, Kab-Jin; Lee, Jae-Chul; Ahn, Sung-Min; Lee, Kang-Soo; Lee, Chang-Won; Cho, Young Jin; Seo, Sunae; Shin, Kyung-Ho; Choe, Sug-Bong; Lee, Hyun-Woo

    2009-04-09

    Despite the complexity and diversity of nature, there exists universality in the form of critical scaling laws among various dissimilar systems and processes such as stock markets, earthquakes, crackling noise, lung inflation and vortices in superconductors. This universality is mainly independent of the microscopic details, depending only on the symmetry and dimension of the system. Exploring how universality is affected by the system dimensions is an important unresolved problem. Here we demonstrate experimentally that universality persists even at a dimensionality crossover in ferromagnetic nanowires. As the wire width decreases, the magnetic domain wall dynamics changes from elastic creep in two dimensions to a particle-like stochastic behaviour in one dimension. Applying finite-size scaling, we find that all our experimental data in one and two dimensions (including the crossover regime) collapse onto a single curve, signalling universality at the criticality transition. The crossover to the one-dimensional regime occurs at a few hundred nanometres, corresponding to the integration scale for modern nanodevices.

  8. Sum-frequency generation echo and grating from interface

    Energy Technology Data Exchange (ETDEWEB)

    Volkov, Victor [Bereozovaya 2A, Konstantinovo, Moscow Region 140207 (Russian Federation)

    2014-10-14

    The work addresses spectroscopy of fourth-order Sum Frequency Generation Echo and Grating responses as an experimental tool to study structure and dynamics at interfaces. First, it addresses experimental geometry to extract background-free fourth-order Echo and Grating responses. Further, the article provides the analytical expressions of the response functions for these nonlinearities. The derived expressions are used to model the χ{sup (4)} two-dimensional spectral responses of a hydrated methyl acetate, which resembles a hydrated carbonyl moiety at the polar outer side of a phospholipid membrane. Orientation, transition dipole moments, and Raman tensors are obtained from the results of classical and quantum calculations, respectively. The numerical studies for the nonlinear responses under different polarization schemes and timings suggest the possibility of securely factoring of spectral contributions of χ{sub YYYZX} and χ{sub YYYZY} macroscopic susceptibilities. As such, the nonlinearities provide an experimental perspective on orientation of a generic (low-symmetry) molecular system at interfaces. Besides, the spectral properties of the tensors may reflect correlations of the in-plane and out-of-plane field components specific to the interface. For the case of a phospholipid membrane, the experiment would address in-plane and out-of-plane anisotropy of hydrogen bonding and related dynamics.

  9. Wind-wave generation using interface tracking

    Science.gov (United States)

    Akervik, Espen

    2016-11-01

    The wind-wave generation process in a periodic open channel is studied by means of Large Eddy Simulation, using the Volume of Fluid method to track the interface. The coupled system is initiated by imposing a turbulent air flow at Reτ = 395 on top of water at rest. Surface tension effects are excluded and the Froude number is chosen so as to fit equilibrium slow moving waves inside the computational domain. In the initial stage, the surface deformation consists of streamwise elongated narrow structures. These may be seen as footprints of the near wall streaks in the turbulent air flow. This phase is associated with linear growth in amplitude, and the behavior of the air flow is largely unaffected by the surface deformations. In the second stage, localized slow moving (c /uτ exponential growth of the waves. In the third stage, non-linear interactions occur, resulting in redistribution of energy. The growth rates are compared to previous simulations and theoretical results.

  10. Orion Scripted Interface Generator (OrionSIG)

    Science.gov (United States)

    Dooling, Robert J.

    2013-01-01

    The Orion spacecraft undergoing development at NASA and Lockheed Martin aims to launch the first humans to set foot on asteroids and Mars.' Sensors onboard Orion must transmit back to Earth astronomical amounts of data recording almost everything in 50,231 lb. (22,784 kg)2 of spacecraft, down to the temperatures, voltages, or torsions of even the most minor components. This report introduces the new Orion Scripted Interface Generator (OrionSIG) software created by summer 2013 NASA interns Robert Dooling and Samuel Harris. OrionSIG receives a list of Orion variables and produces a script to graph these measurements regardless of their size or type. The program also accepts many other input options to manipulate displays, such as limits on the graph's range or commands to graph different values in a reverse sawtooth wave. OrionSIG paves the way for monitoring stations on Earth to process, display, and test Orion data much more efficiently, a helpful asset in preparation for Orion's first test mission in 2014. Figure I.

  11. Generic User Process Interface for Event Generators

    CERN Document Server

    Boos, E; Giele, W T; Hinchliffe, Ian; Huston, J; Ilyin, V A; Kanzaki, J; Kato, K; Kurihara, Y; Lönnblad, L; Mangano, Michelangelo L; Mrenna, S; Paige, Frank E; Richter-Was, Elzbieta; Seymour, Michael H; Sjöstrand, Torbjörn; Webber, Bryan R; Zeppenfeld, Dieter

    2001-01-01

    Generic Fortran common blocks are presented for use by High Energy Physics event generators for the transfer of event configurations from parton level generators to showering and hadronization event generators.

  12. Wrapper Generator using Java Native Interface

    Directory of Open Access Journals (Sweden)

    V.S.Vairale

    2010-04-01

    Full Text Available The purpose of this paper is to provide a complete automated solution to the wrapping and compilation of legacy code in order to facilitate the use of native libraries in effective ways through Java NativeInterface. Legacy codes are those libraries, command line applications or other types of systems that were developed in technologies older than currently used in modern computing environments. Modern software engineering concepts, like software as a service, allow the extension of the legacy code lifetime and the reduction of software maintenance costs. The transformation of a legacy code into a service is not straightforward task, especially when the initial code was designed with a rich user interface. This paper describes a process for the semi-automatic conversion of numerical and scientific routines written in the C programming language into computational services that can be used within a distributed serviceoriented architecture such as that being adopted for Grid computing.

  13. Generative models of conformational dynamics.

    Science.gov (United States)

    Langmead, Christopher James

    2014-01-01

    Atomistic simulations of the conformational dynamics of proteins can be performed using either Molecular Dynamics or Monte Carlo procedures. The ensembles of three-dimensional structures produced during simulation can be analyzed in a number of ways to elucidate the thermodynamic and kinetic properties of the system. The goal of this chapter is to review both traditional and emerging methods for learning generative models from atomistic simulation data. Here, the term 'generative' refers to a model of the joint probability distribution over the behaviors of the constituent atoms. In the context of molecular modeling, generative models reveal the correlation structure between the atoms, and may be used to predict how the system will respond to structural perturbations. We begin by discussing traditional methods, which produce multivariate Gaussian models. We then discuss GAMELAN (GRAPHICAL MODELS OF ENERGY LANDSCAPES), which produces generative models of complex, non-Gaussian conformational dynamics (e.g., allostery, binding, folding, etc.) from long timescale simulation data.

  14. Interface Generation and Compositional Verification in JavaPathfinder

    Science.gov (United States)

    Giannakopoulou, Dimitra; Pasareanu, Corina

    2009-01-01

    We present a novel algorithm for interface generation of software components. Given a component, our algorithm uses learning techniques to compute a permissive interface representing legal usage of the component. Unlike our previous work, this algorithm does not require knowledge about the component s environment. Furthermore, in contrast to other related approaches, our algorithm computes permissive interfaces even in the presence of non-determinism in the component. Our algorithm is implemented in the JavaPathfinder model checking framework for UML statechart components. We have also added support for automated assume-guarantee style compositional verification in JavaPathfinder, using component interfaces. We report on the application of the presented approach to the generation of interfaces for flight software components.

  15. Review on dynamically generated resonances

    CERN Document Server

    Oset, E; Nicmorus, D; Geng, L S; Gonzalez, P; Vijande, J; Sarkar, S; Sun, Bao Xi; Vacas, M J Vicente; Ramos, A; Garzon, E J; Torres, A Martinez; Khemchandani, K

    2010-01-01

    We present recent results on the vector meson-vector meson and vector meson-baryon interaction using a unitary approach based on the hidden-gauge Lagrangians. For the vector-vector case we find that 11 states get dynamically generated, corresponding to poles of the scattering matrices on the second Riemann sheet. In the vector-baryon sector we also find 9 states dynamically generated from the vector-baryon octet interaction and 10 from the vector-baryon decuplet interaction. We also report on baryon states found from the interaction of two mesons and a baryon.

  16. Interface Dynamics in a Plunge Tank

    Science.gov (United States)

    Simpkins, Peter; Kuck, Valerie

    1998-11-01

    A fine thread plunging vertically into a bath filled with glycerin creates a cusp-like free surface profile. For Stokes flows of this type the Reynolds numbers are typically O(0.1). Photo-micrographic recordings of the meniscus distortion in the vicinity of the contact line reveal that air can be engulfed into the liquid from the interface. The air entrapment is due to tip-streaming from an extended filament that originates at the apex of the cusp. This behavior occurs when the capillary number, Ca, exceeds a critical value. Bubbles recirculating in the bath tend to coagulate and gravitate toward the moving thread. Eventually the larger bubbles generated in this way can themselves become sufficiently distorted by the shear that smaller ones are once again created by tip-streaming. Measurements of the surface distortion as a function of Ca and the bubble size distribution will be discussed.

  17. Second harmonic generation spectroscopy on Si surfaces and interfaces

    DEFF Research Database (Denmark)

    Pedersen, Kjeld

    2010-01-01

    Optical second harmonic generation (SHG) spectroscopy studies of Si(111) surfaces and interfaces are reviewed for two types of systems: (1) clean 7 x 7 and root 3 x root 3-Ag reconstructed surfaces prepared under ultra-high vacuum conditions where surface states are excited and (2) interfaces......-like interband transitions that can be referred to excitations of dangling bond surface states. Adsorption of oxygen leads to formation of a new surface resonance. Such resonances appearing in the region between the bulk critical points E-1 and E-2 are also shown to be important for Si/oxide interfaces in SOI...

  18. A Natural-Product Switch for a Dynamic Protein Interface

    NARCIS (Netherlands)

    Scheepstra, Marcel; Nieto, Lidia; Hirsch, Anna K. H.; Fuchs, Sascha; Leysen, Seppe; Vinh Lam, Chan; Panhuis, Leslie In Het; van Boeckel, Constant A. A.; Wienk, Hans; Boelens, Rolf; Ottmann, Christian; Milroy, Lech-Gustav; Brunsveld, Luc

    2014-01-01

    Small ligands are a powerful way to control the function of protein complexes via dynamic binding interfaces. The classic example is found in gene transcription where small ligands regulate nuclear receptor binding to coactivator proteins via the dynamic activation function 2 (AF2) interface. Curren

  19. A Natural-Product Switch for a Dynamic Protein Interface

    NARCIS (Netherlands)

    Scheepstra, Marcel; Nieto, Lidia; Hirsch, Anna K. H.; Fuchs, Sascha; Leysen, Seppe; Vinh Lam, Chan; Panhuis, Leslie In Het; van Boeckel, Constant A. A.; Wienk, Hans; Boelens, Rolf; Ottmann, Christian; Milroy, Lech-Gustav; Brunsveld, Luc

    2014-01-01

    Small ligands are a powerful way to control the function of protein complexes via dynamic binding interfaces. The classic example is found in gene transcription where small ligands regulate nuclear receptor binding to coactivator proteins via the dynamic activation function 2 (AF2) interface. Curren

  20. A natural-product switch for a dynamic protein interface

    NARCIS (Netherlands)

    Scheepstra, Marcel; Nieto, Lidia; Hirsch, Anna K H; Fuchs, Sascha; Leysen, Seppe; Lam, Chan Vinh; In Het Panhuis, Leslie; Van Boeckel, Constant A A; Wienk, Hans; Boelens, Rolf; Ottmann, Christian; Milroy, Lech Gustav; Brunsveld, Luc

    2014-01-01

    Small ligands are a powerful way to control the function of protein complexes via dynamic binding interfaces. The classic example is found in gene transcription where small ligands regulate nuclear receptor binding to coactivator proteins via the dynamic activation function 2 (AF2) interface. Curren

  1. The carrier-generating analysis of MEMS gyroscope interface circuit

    Directory of Open Access Journals (Sweden)

    GuangMin Yuan

    2014-03-01

    Full Text Available In this paper, the main factors which influence the noise ratio of gyroscope output signal were analysed, according to the MEMS gyro interface circuit technology. A working principle of a carrier in the gyroscope circuit was discussed, the process formula of the carrier amplitude and frequency in the interface circuit of modulation and demodulation was deduced, and the error components lead-in from carrier to gyroscope circuit was distinguished. Several commonly used carrier-generating circuit schemes were analysed and compared, and a carrier-generating program in the interface circuits of the micro-gyroscope was designed, which was applied in a MEMS gyro developed by our laboratory. The measurement results show that the amplitude stability and frequency stability is 1.3 ppm and 12 ppm, respectively, meeting the performance requirements of carrier generating in the MEMS gyro circuit.

  2. The carrier-generating analysis of MEMS gyroscope interface circuit

    Science.gov (United States)

    Yuan, GuangMin; Yuan, Weizheng; Zhu, Xiaobo; Chang, HongLong

    2014-03-01

    In this paper, the main factors which influence the noise ratio of gyroscope output signal were analysed, according to the MEMS gyro interface circuit technology. A working principle of a carrier in the gyroscope circuit was discussed, the process formula of the carrier amplitude and frequency in the interface circuit of modulation and demodulation was deduced, and the error components lead-in from carrier to gyroscope circuit was distinguished. Several commonly used carrier-generating circuit schemes were analysed and compared, and a carrier-generating program in the interface circuits of the micro-gyroscope was designed, which was applied in a MEMS gyro developed by our laboratory. The measurement results show that the amplitude stability and frequency stability is 1.3 ppm and 12 ppm, respectively, meeting the performance requirements of carrier generating in the MEMS gyro circuit.

  3. Exact field-driven interface dynamics in the two-dimensional stochastic Ising model with helicoidal boundary conditions

    OpenAIRE

    de Mendonça, J. Ricardo G.

    2012-01-01

    We investigate the interface dynamics of the two-dimensional stochastic Ising model in an external field under helicoidal boundary conditions. At sufficiently low temperatures and fields, the dynamics of the interface is described by an exactly solvable high-spin asymmetric quantum Hamiltonian that is the infinitesimal generator of the zero range process. Generally, the critical dynamics of the interface fluctuations is in the Kardar-Parisi-Zhang universality class of critical behavior. We re...

  4. OVERGRID: A Unified Overset Grid Generation Graphical Interface

    Science.gov (United States)

    Chan, William M.; Akien, Edwin W. (Technical Monitor)

    1999-01-01

    This paper presents a unified graphical interface and gridding strategy for performing overset grid generation. The interface called OVERGRID has been specifically designed to follow an efficient overset gridding strategy, and contains general grid manipulation capabilities as well as modules that are specifically suited for overset grids. General grid utilities include functions for grid redistribution, smoothing, concatenation, extraction, extrapolation, projection, and many others. Modules specially tailored for overset grids include a seam curve extractor, hyperbolic and algebraic surface grid generators, a hyperbolic volume grid generator, and a Cartesian box grid generator, Grid visualization is achieved using OpenGL while widgets are constructed with Tcl/Tk. The software is portable between various platforms from UNIX workstations to personal computers.

  5. Generational Dynamics and Librarianship: Managing Generation X.

    Science.gov (United States)

    Cooper, Julie F.; Cooper, Eric A.

    1998-01-01

    Explores the abilities of Generation X (individuals born 1961 to 1981) librarians to respond to the evolving needs of society. Highlights include age demographics, generational attributes, technology, and the seniority system. (PEN)

  6. Dynamics of an unbounded interface between ordered phases.

    Science.gov (United States)

    Krapivsky, P L; Redner, S; Tailleur, J

    2004-02-01

    We investigate the evolution of a single unbounded interface between ordered phases in two-dimensional Ising ferromagnets that are endowed with single-spin-flip zero-temperature Glauber dynamics. We examine specifically the cases where the interface initially has either one or two corners. In both examples, the interface evolves to a limiting self-similar form. We apply the continuum time-dependent Ginzburg-Landau equation and a microscopic approach to calculate the interface shape. For the single corner system, we also discuss a correspondence between the interface and the Young diagram that represents the partition of the integers.

  7. Hypervelocity Impact on Interfaces: A Molecular-Dynamics Simulations Study

    Science.gov (United States)

    Bachlechner, Martina E.; Owens, Eli T.; Leonard, Robert H.; Cockburn, Bronwyn C.

    2008-03-01

    Silicon/silicon nitride interfaces are found in micro electronics and solar cells. In either application the mechanical integrity of the interface is of great importance. Molecular-dynamics simulations are performed to study the failure of interface materials under the influence of hypervelocity impact. Silicon nitride plates impacting on silicon/silicon nitride interface targets of different thicknesses result in structural phase transformation and delamination at the interface. Detailed analyses of atomic velocities, bond lengths, and bond angles are used to qualitatively examine the respective failure mechanisms.

  8. Colloids at liquid interfaces: dynamics and organization

    NARCIS (Netherlands)

    Ershov, D.S.

    2014-01-01

      This thesis deals with spherical microparticles trapped at liquid interfaces. It focuses on two aspects of their behavior: firstly, the effect of the curvature of a liquid interface on interparticle interactions and their organization; secondly, the mobility of particles at visco-elastic int

  9. Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: molecular dynamics simulations of oil alkanes and dispersants in atmospheric air/salt water interfaces.

    Science.gov (United States)

    Liyana-Arachchi, Thilanga P; Zhang, Zenghui; Ehrenhauser, Franz S; Avij, Paria; Valsaraj, Kalliat T; Hung, Francisco R

    2014-01-01

    Potential of mean force (PMF) calculations and molecular dynamics (MD) simulations were performed to investigate the properties of oil n-alkanes [i.e., n-pentadecane (C15), n-icosane (C20) and n-triacontane (C30)], as well as several surfactant species [i.e., the standard anionic surfactant sodium dodecyl sulfate (SDS), and three model dispersants similar to the Tween and Span species present in Corexit 9500A] at air/salt water interfaces. This study was motivated by the 2010 Deepwater Horizon (DWH) oil spill, and our simulation results show that, from the thermodynamic point of view, the n-alkanes and the model dispersants have a strong preference to remain at the air/salt water interface, as indicated by the presence of deep free energy minima at these interfaces. The free energy minimum of these n-alkanes becomes deeper as their chain length increases, and as the concentration of surfactant species at the interface increases. The n-alkanes tend to adopt a flat orientation and form aggregates at the bare air/salt water interface. When this interface is coated with surfactants, the n-alkanes tend to adopt more tilted orientations with respect to the vector normal to the interface. These simulation results are consistent with the experimental findings reported in the accompanying paper [Ehrenhauser et al., Environ. Sci.: Processes Impacts 2013, in press, (DOI: 10.1039/c3em00390f)]. The fact that these long-chain n-alkanes show a strong thermodynamic preference to remain at the air/salt water interfaces, especially if these interfaces are coated with surfactants, makes these species very likely to adsorb at the surface of bubbles or droplets and be ejected to the atmosphere by sea surface processes such as whitecaps (breaking waves) and bubble bursting. Finally, the experimental finding that more oil hydrocarbons are ejected when Corexit 9500A is present in the system is consistent with the deeper free energy minima observed for the n-alkanes at the air/salt water

  10. Dynamic properties of interfaces in soft matter: Experiments and theory

    NARCIS (Netherlands)

    Sagis, L.M.C.

    2011-01-01

    The dynamic properties of interfaces often play a crucial role in the macroscopic dynamics of multiphase soft condensed matter systems. These properties affect the dynamics of emulsions, of dispersions of vesicles, of biological fluids, of coatings, of free surface flows, of immiscible polymer

  11. Automatic User Interface Generation for Visualizing Big Geoscience Data

    Science.gov (United States)

    Yu, H.; Wu, J.; Zhou, Y.; Tang, Z.; Kuo, K. S.

    2016-12-01

    Along with advanced computing and observation technologies, geoscience and its related fields have been generating a large amount of data at an unprecedented growth rate. Visualization becomes an increasingly attractive and feasible means for researchers to effectively and efficiently access and explore data to gain new understandings and discoveries. However, visualization has been challenging due to a lack of effective data models and visual representations to tackle the heterogeneity of geoscience data. We propose a new geoscience data visualization framework by leveraging the interface automata theory to automatically generate user interface (UI). Our study has the following three main contributions. First, geoscience data has its unique hierarchy data structure and complex formats, and therefore it is relatively easy for users to get lost or confused during their exploration of the data. By applying interface automata model to the UI design, users can be clearly guided to find the exact visualization and analysis that they want. In addition, from a development perspective, interface automaton is also easier to understand than conditional statements, which can simplify the development process. Second, it is common that geoscience data has discontinuity in its hierarchy structure. The application of interface automata can prevent users from suffering automation surprises, and enhance user experience. Third, for supporting a variety of different data visualization and analysis, our design with interface automata could also make applications become extendable in that a new visualization function or a new data group could be easily added to an existing application, which reduces the overhead of maintenance significantly. We demonstrate the effectiveness of our framework using real-world applications.

  12. Exploring Dynamic User–Interface in Achieving Software Application ...

    African Journals Online (AJOL)

    PROF. O. E. OSUAGWU

    2013-09-01

    Sep 1, 2013 ... Dynamic user-interface ensures an evolving technology that harmonizes and aligns the links in ... know the machine and program-specific instructions or codes. .... input and thus acknowledge the user's action within seconds.

  13. Charge Carrier Dynamics at Silver Nanocluster-Molecular Acceptor Interfaces

    KAUST Repository

    Almansaf, Abdulkhaleq

    2017-07-01

    A fundamental understanding of interfacial charge transfer at donor-acceptor interfaces is very crucial as it is considered among the most important dynamical processes for optimizing performance in many light harvesting systems, including photovoltaics and photo-catalysis. In general, the photo-generated singlet excitons in photoactive materials exhibit very short lifetimes because of their dipole-allowed spin radiative decay and short diffusion lengths. In contrast, the radiative decay of triplet excitons is dipole forbidden; therefore, their lifetimes are considerably longer. The discussion in this thesis primarily focuses on the relevant parameters that are involved in charge separation (CS), charge transfer (CT), intersystem crossing (ISC) rate, triplet state lifetime, and carrier recombination (CR) at silver nanocluster (NCs) molecular-acceptors interfaces. A combination of steady-state and femto- and nanosecond broadband transient absorption spectroscopies were used to investigate the charge carrier dynamics in various donor-acceptor systems. Additionally, this thesis was prolonged to investigate some important factors that influence the charge carrier dynamics in Ag29 silver NCs donor-acceptor systems, such as the metal doping and chemical structure of the nanocluster and molecular acceptors. Interestingly, clear correlations between the steady-state measurements and timeresolved spectroscopy results are found. In the first study, we have investigated the interfacial charge transfer dynamics in positively charged meso units of 5, 10, 15, 20-tetra (1- methyl-4-pyridino)-porphyrin tetra (p-toluene sulfonate) (TMPyP) and neutral charged 5, 10, 15, 20-tetra (4-pyridyl)-porphyrin (TPyP), with negatively charged undoped and gold (Au)- doped silver Ag29 NCs. Moreover, this study showed the impact of Au doping on the charge carrier dynamics of the system. In the second study, we have investigated the interfacial charge transfer dynamics in [Pt2 Ag23 Cl7 (PPh3

  14. Dynamics of the YSZ-Pt Interface

    DEFF Research Database (Denmark)

    Bay, Lasse; Jacobsen, Torben

    1997-01-01

    Yttria stabilized zirconia (YSZ)-Pt point electrodes were examined by linear potential sweep, potential step and impedance measurements at 1000 degrees C in air. Inductive loops and hysteresis phenomena with long relaxation times were found. Atomic force microscopy showed changes of the interface...... between Pt and YSZ induced by the current passage. These changes involve transport of solid and are slow enough to explain the large time constants. The low frequency capacitance and inductive loop forming an entire circle indicate the presence of gas reservoirs at the YSZ-Pt interface....

  15. Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Roy, S.; Gruenbaum, S. M.; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, 1101 University Ave., University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)

    2014-11-14

    Understanding the structure of water near cell membranes is crucial for characterizing water-mediated events such as molecular transport. To obtain structural information of water near a membrane, it is useful to have a surface-selective technique that can probe only interfacial water molecules. One such technique is vibrational sum-frequency generation (VSFG) spectroscopy. As model systems for studying membrane headgroup/water interactions, in this paper we consider lipid and surfactant monolayers on water. We adopt a theoretical approach combining molecular dynamics simulations and phase-sensitive VSFG to investigate water structure near these interfaces. Our simulated spectra are in qualitative agreement with experiments and reveal orientational ordering of interfacial water molecules near cationic, anionic, and zwitterionic interfaces. OH bonds of water molecules point toward an anionic interface leading to a positive VSFG peak, whereas the water hydrogen atoms point away from a cationic interface leading to a negative VSFG peak. Coexistence of these two interfacial water species is observed near interfaces between water and mixtures of cationic and anionic lipids, as indicated by the presence of both negative and positive peaks in their VSFG spectra. In the case of a zwitterionic interface, OH orientation is toward the interface on the average, resulting in a positive VSFG peak.

  16. Dynamics of Complex Fluid-Fluid Interfaces

    NARCIS (Netherlands)

    Sagis, L.M.C.

    2016-01-01

    This chapter presents an overview of recent progress in modelling the behaviour of complex fluid–fluid interfaces with non-equilibrium thermodynamics. We will limit ourselves to frameworks employing the Gibbs dividing surface model, and start with a general discussion of the surface excess variables

  17. Second harmonic generation spectroscopy on Si surfaces and interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Pedersen, Kjeld [Department of Physics and Nanotechnology, Aalborg University, Skjernvej 4A, 9220 Aalborg Oest (Denmark)

    2010-08-15

    Optical second harmonic generation (SHG) spectroscopy studies of Si(111) surfaces and interfaces are reviewed for two types of systems: (1) clean 7 x 7 and {radical}(3) x {radical}(3)-Ag reconstructed surfaces prepared under ultra-high vacuum conditions where surface states are excited and (2) interfaces in silicon-on-insulator (SOI) structures and thin metal films on Si surfaces where several interfaces contribute to the SHG. In all the systems resonances are seen at interband transitions near the bulk critical points E{sub 1} and E{sub 2}. On the clean surfaces a number of resonances appear below the onset of bulk-like interband transitions that can be referred to excitations of dangling bond surface states. Adsorption of oxygen leads to formation of a new surface resonance. Such resonances appearing in the region between the bulk critical points E{sub 1} and E{sub 2} are also shown to be important for Si/oxide interfaces in SOI structures. Finally, examples of spectroscopy on layers buried below thin Ag and Au films are given. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  18. Agent-based Multimodal Interface for Dynamically Autonomous Mobile Robots

    Science.gov (United States)

    2003-01-01

    Agent-based Multimodal Interface for Dynamically Autonomous Mobile Robots Donald Sofge, Magdalena Bugajska, William Adams, Dennis...computing paradigm for integrated distributed artificial intelligence systems on autonomous mobile robots (Figure 1). Figure 1 – CoABS Grid...Architecture for Dynamically Autonomous Mobile Robots The remainder of the paper is organized as follows. Section 2 describes our integrated AI

  19. Polymer dynamics in nanoconfinement: Interfaces and interphases

    Directory of Open Access Journals (Sweden)

    Krutyeva Margarita

    2015-01-01

    Full Text Available The dynamics of polymers in nanoconfinement was studied by using neutron spectroscopy. A number of pronounced effects on different time and length scales for the polymers confined in nanopores of anodic aluminium oxide were observed. Local segmental dynamics was found to be dependent on the type of the interaction between the solid pore wall and polymer: attractive interactions lead to the formation of a surface layer with the dynamics slowed down as compared to the dynamics of pure polymer; neutral/repulsive interaction do not change the local dynamics. Attractive interactions cause anchoring of polymer segments on the surface creating an interphase between the polymer in close vicinity to the solid surface and pure polymer. In addition, at strong confinement conditions the dilution of the entanglement network is observed.

  20. Chiral vibrational structures of proteins at interfaces probed by sum frequency generation spectroscopy.

    Science.gov (United States)

    Fu, Li; Wang, Zhuguang; Yan, Elsa C Y

    2011-01-01

    We review the recent development of chiral sum frequency generation (SFG) spectroscopy and its applications to study chiral vibrational structures at interfaces. This review summarizes observations of chiral SFG signals from various molecular systems and describes the molecular origins of chiral SFG response. It focuses on the chiral vibrational structures of proteins and presents the chiral SFG spectra of proteins at interfaces in the C-H stretch, amide I, and N-H stretch regions. In particular, a combination of chiral amide I and N-H stretches of the peptide backbone provides highly characteristic vibrational signatures, unique to various secondary structures, which demonstrate the capacity of chiral SFG spectroscopy to distinguish protein secondary structures at interfaces. On the basis of these recent developments, we further discuss the advantages of chiral SFG spectroscopy and its potential application in various fields of science and technology. We conclude that chiral SFG spectroscopy can be a new approach to probe chiral vibrational structures of protein at interfaces, providing structural and dynamic information to study in situ and in real time protein structures and dynamics at interfaces.

  1. Dynamical generation of hadronic resonances

    CERN Document Server

    Wolkanowski, Thomas

    2014-01-01

    One type of dynamical generation consists in the formation of multiple hadronic resonances from single seed states by incorporating hadronic loop contributions on the level of $s$-wave propagators. Along this line, we study the propagator poles within two models of scalar resonances and report on the status of our work: (i) Using a simple quantum field theory describing the decay of $f_{0}(500)$ into two pions, we may obtain a second, additional pole on the first Riemann sheet below the pion-pion threshold (i.e., a stable state can emerge). (ii) We perform a numerical study of the pole(s) of $a_{0}(1450)$ by using as an input the results obtained in the extended Linear Sigma Model (eLSM). Here, we do not find any additional pole besides the original one, thus we cannot obtain $a_{0}(980)$ as an emerging state. (iii) We finally demonstrate that, although the coupling constants in typical effective models might be large, the next-to-leading-order contribution to the decay amplitude is usually small and can be n...

  2. Oxide Interfaces: emergent structure and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, Roy [Univ. of Michigan, Ann Arbor, MI (United States)

    2016-08-16

    This Final Report describes the scientific accomplishments that have been achieved with support from grant DE-FG02-06ER46273 during the period 6/1/2012– 5/31/2016. The overall goals of this program were focused on the behavior of epitaxial oxide heterostructures at atomic length scales (Ångstroms), and correspondingly short time-scales (fs -ns). The results contributed fundamentally to one of the currently most active frontiers in condensed matter physics research, namely to better understand the intricate relationship between charge, lattice, orbital and spin degrees of freedom that are exhibited by complex oxide heterostructures. The findings also contributed towards an important technological goal which was to achieve a better basic understanding of structural and electronic correlations so that the unusual properties of complex oxides can be exploited for energy-critical applications. Specific research directions included: probing the microscopic behavior of epitaxial interfaces and buried layers; novel materials structures that emerge from ionic and electronic reconfiguration at epitaxial interfaces; ultrahigh-resolution mapping of the atomic structure of heterointerfaces using synchrotron-based x-ray surface scattering, including direct methods of phase retrieval; using ultrafast lasers to study the effects of transient strain on coherent manipulation of multi-ferroic order parameters; and investigating structural ordering and relaxation processes in real-time.

  3. Dynamic interface pressure distributions of two transtibial prosthetic socket concepts.

    Science.gov (United States)

    Dumbleton, Tim; Buis, Arjan W P; McFadyen, Angus; McHugh, Brendan F; McKay, Geoff; Murray, Kevin D; Sexton, Sandra

    2009-01-01

    In this study, we investigated and compared the dynamic interface pressure distribution of hands-off and hands-on transtibial prosthetic systems by means of pressure mapping. Of the 48 established unilateral amputees recruited, half (n = 24) had been wearing pressure-cast prostheses (IceCast Compact) and the other half (n = 24) had been wearing hand-cast sockets of the patellar tendon bearing design. We measured the dynamic pressure profile of more than 90% of the area within each prosthetic socket by means of four Tekscan F-Scan socket transducer arrays. We compared the interface pressure between socket concepts. We found that the distribution of dynamic pressure at the limb-socket interface was similar for the two intervention (socket prescription) groups. However, a significant difference was found in the magnitude of the interface pressure between the two socket concepts; the interface pressures recorded in the hands-off sockets were higher than those seen in the hands-on concept. Despite the differences in interface pressure, the level of satisfaction with the sockets was similar between subject groups. The sockets instrumented for this study had been in daily use for at least 6 months, with no residual-limb health problems.

  4. Numerical simulation of particle dynamics at a fluid interface

    Science.gov (United States)

    Yue, Pengtao

    2016-11-01

    Particles straddling a fluid interface exhibit rich dynamics due to the coexistence of moving boundaries, fluid interfaces, and moving contact lines. For instance, as a particle falls onto a liquid surface, it may sink, float, or even bounce off depending on a wide range of parameters. To better understand the dynamics of such a multiphase system, we develop a finite-element based arbitrary Lagrangian-Eulerian-phase-field method. The governing equations for particles and fluids are solved in a unified variational framework that satisfies an energy law. We first validate our code by computing three problems found in literature: sinking of a horizontal cylinder through an air-water interface, sinking of a sphere through an air-oil interface at small Reynolds numbers, and bouncing of a sphere after its normal impact onto an air-water interface. Our numerical results show good agreements with experimental data. We then investigate the effect of wetting properties, including static contact angle, slip length, and wall energy relaxation, on particle dynamics at the fluid interface. This work is supported by NSF DMS-1522604.

  5. Sum-Frequency Generation from Chiral Media and Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Na [Univ. of California, Berkeley, CA (United States)

    2006-02-13

    Sum frequency generation (SFG), a second-order nonlinear optical process, is electric-dipole forbidden in systems with inversion symmetry. As a result, it has been used to study chiral media and interfaces, systems intrinsically lacking inversion symmetry. This thesis describes recent progresses in the applications of and new insights into SFG from chiral media and interfaces. SFG from solutions of chiral amino acids is investigated, and a theoretical model explaining the origin and the strength of the chiral signal in electronic-resonance SFG spectroscopy is discussed. An interference scheme that allows us to distinguish enantiomers by measuring both the magnitude and the phase of the chiral SFG response is described, as well as a chiral SFG microscope producing chirality-sensitive images with sub-micron resolution. Exploiting atomic and molecular parity nonconservation, the SFG process is also used to solve the Ozma problems. Sum frequency vibrational spectroscopy is used to obtain the adsorption behavior of leucine molecules at air-water interfaces. With poly(tetrafluoroethylene) as a model system, we extend the application of this surface-sensitive vibrational spectroscopy to fluorine-containing polymers.

  6. New and general framework for adsorption processes on dynamic interfaces

    CERN Document Server

    Schmuck, Markus

    2013-01-01

    We introduce a new and general continuum thermodynamic framework for the mathematical analysis and computation of adsorption on dynamic interfaces. To the best of our knowledge, there is no formulation available that accounts for the coupled dynamics of interfaces and densities of adsorbants. Our framework leads to analytic adsorption isotherms which also take the interfacial geometry fully into account. We demonstrate the utility and physical consistency of our framework with a new computational multi-level discretization strategy. In the computations, we recover the experimentally observed feature that the adsorption of particles minimizes the interfacial tension.

  7. Interfacing a small thermophotovoltaic generator to the grid

    Science.gov (United States)

    Durisch, W.; Grob, B.; Mayor, J.-C.; Panitz, J.-C.; Rosselet, A.

    1999-03-01

    A prototype thermophotovoltaic generator and grid-interfacing device have been developed to demonstrate the feasibility of grid-connected operation. For this purpose a conventional butane burner (rated power 1.35 kWth) was equipped with a ceramic composite emitter made of rare earth oxides. A water layer between emitter and photocells was used to protect the photocells against overheating. It absorbs the nonconvertible emitter radiation and is heated up thereby. The hot water so produced in larger units of this type could be used in a primary recirculation loop to transfer heat to a secondary domestic hot water system. For the photovoltaic generator, commercial grade silicon solar cells with 16% efficiency (under standard test conditions) were used. With the radiation of the emitter, a current of 4.6 A at a maximum power point voltage of 3.3 V was produced, corresponding to a DC output of 15 W and a thermal to DC power conversion efficiency of 1.1%. A specially developed high efficiency DC/DC converter and a modified, commercially available inverter were used to feed the generated power to the local grid. Under the experimental conditions in question the DC/DC-converter and the grid-inverter had efficiencies of 98 and 91%, respectively resulting in an overall interface efficiency of 89%. From modeling of the measured electrical characteristics of the photo cell generator under solar and emitter radiation, it is concluded that the photo current was about three times higher under the filtered emitter radiation. Under these conditions the electrical losses of the photocells were significantly higher than under sunlight.

  8. SLAM, a Mathematica interface for SUSY spectrum generators

    Science.gov (United States)

    Marquard, Peter; Zerf, Nikolai

    2014-03-01

    We present and publish a Mathematica package, which can be used to automatically obtain any numerical MSSM input parameter from SUSY spectrum generators, which follow the SLHA standard, like SPheno, SOFTSUSY, SuSeFLAV or Suspect. The package enables a very comfortable way of numerical evaluations within the MSSM using Mathematica. It implements easy to use predefined high scale and low scale scenarios like mSUGRA or mhmax and if needed enables the user to directly specify the input required by the spectrum generators. In addition it supports an automatic saving and loading of SUSY spectra to and from a SQL data base, avoiding the rerun of a spectrum generator for a known spectrum. Catalogue identifier: AERX_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERX_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4387 No. of bytes in distributed program, including test data, etc.: 37748 Distribution format: tar.gz Programming language: Mathematica. Computer: Any computer where Mathematica version 6 or higher is running providing bash and sed. Operating system: Linux. Classification: 11.1. External routines: A SUSY spectrum generator such as SPheno, SOFTSUSY, SuSeFLAV or SUSPECT Nature of problem: Interfacing published spectrum generators for automated creation, saving and loading of SUSY particle spectra. Solution method: SLAM automatically writes/reads SLHA spectrum generator input/output and is able to save/load generated data in/from a data base. Restrictions: No general restrictions, specific restrictions are given in the manuscript. Running time: A single spectrum calculation takes much less than one second on a modern PC.

  9. Ecohydrological Interfaces as Dynamic Hotspots of Biogeochemical Cycling

    Science.gov (United States)

    Krause, Stefan; Lewandowski, Joerg; Hannah, David; McDonald, Karlie; Folegot, Silvia; Baranov, Victor

    2016-04-01

    . Our results furthermore indicate that to fully understand spatial patterns and temporal dynamics of ecohydrological interface functioning, including hotspots and hot moments, detailed knowledge of the impacts of biological behavior on the physic-chemical ecosystem conditions, and vice-versa, is required.

  10. Generic robotic kinematic generator for virtual environment interfaces

    Science.gov (United States)

    Flueckiger, Lorenzo; Piguet, Laurent; Baur, Charles

    1996-12-01

    The expansion of robotic systems' performance, as well as the need for such machines to work in complex environments (hazardous, small, distant, etc.), involves the need for user interfaces which permit efficient teleoperation. Virtual Reality based interfaces provide the user with a new method for robot task planning and control: he or she can define tasks in a very intuitive way by interacting with a 3D computer generated representation of the world, which is continuously updated thanks to multiple sensors fusion and analysis. The Swiss Federal Institute of Technology has successfully tested different kinds of teleoperations. In the early 90s, a transatlantic teleoperation of a conventional robot manipulator with a vision feedback system to update the virtual world was achieved. This approach was then extended to perform teleoperation of several mobile robots (Khepera, Koala) as well as to control microrobots used for microsystems' assembly in the micrometer range. One of the problems encountered with such an approach is the necessity to program a specific kinematic algorithm for each kind of manipulator. To provide a more general solution, we started a project aiming at the design of a 'kinematic generator' (CINEGEN) for the simulation of generic serial and parallel mechanical chains. With CINEGEN, each manipulator is defined with an ascii file description and its attached graphics files; inserting a new manipulator simply requires a new description file, and none of the existing tools require modification. To have a real time behavior, we have chosen a numerical method based on the pseudo-Jacobian method to generate the inverse kinematics of the robot. The results obtained with an object-oriented implementation on a graphic workstation are presented in this paper.

  11. Nanoparticles at liquid interfaces: Rotational dynamics and angular locking

    Energy Technology Data Exchange (ETDEWEB)

    Razavi, Sepideh; Kretzschmar, Ilona [Department of Chemical Engineering, City College of City University of New York, New York, New York 10031 (United States); Koplik, Joel [Department of Physics and The Benjamin Levich Institute for Physico-chemical Hydrodynamics, City College of City University of New York, New York, New York 10031 (United States); Colosqui, Carlos E., E-mail: carlos.colosqui@stonybrook.edu [Department of Mechanical Engineering, Stony Brook University, Stony Brook, New York 11794 (United States)

    2014-01-07

    Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at different angular orientations of the nanoparticle. Due to their atomistic nature, the studied nanoparticles present both microscale and macroscale geometrical features and cannot be accurately modeled as a perfectly smooth body (e.g., spheres and cylinders). Under certain physical conditions, microscale features can produce free energy barriers that are much larger than the thermal energy of the surrounding media. The presence of these energy barriers can effectively “lock” the particle at specific angular orientations with respect to the liquid-liquid interface. This work provides new insights on the rotational dynamics of Brownian particles at liquid interfaces and suggests possible strategies to exploit the effects of microscale features with given geometric characteristics.

  12. Nanoparticles at liquid interfaces: rotational dynamics and angular locking.

    Science.gov (United States)

    Razavi, Sepideh; Kretzschmar, Ilona; Koplik, Joel; Colosqui, Carlos E

    2014-01-07

    Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at different angular orientations of the nanoparticle. Due to their atomistic nature, the studied nanoparticles present both microscale and macroscale geometrical features and cannot be accurately modeled as a perfectly smooth body (e.g., spheres and cylinders). Under certain physical conditions, microscale features can produce free energy barriers that are much larger than the thermal energy of the surrounding media. The presence of these energy barriers can effectively "lock" the particle at specific angular orientations with respect to the liquid-liquid interface. This work provides new insights on the rotational dynamics of Brownian particles at liquid interfaces and suggests possible strategies to exploit the effects of microscale features with given geometric characteristics.

  13. Factors Determining Particle Dynamics over the Air-Sea Interface

    NARCIS (Netherlands)

    Leeuw, G. de; Larsen, S.E.; Mestayer, P.G.

    2000-01-01

    Work done in the framework of the ASE subproject, topic 5, on factors determining particle dynamics over the air-sea interface, is briefly reviewed. Emphasis is on the cooperative efforts between the authors, covering a period of roughly 8 years, from 1988 until 1996 [1–16], which in part were

  14. Dynamic combinatorial chemistry at the phospholipid bilayer interface

    NARCIS (Netherlands)

    Mansfeld, Friederike M.; Au-Yeung, Ho Yu; Sanders, Jeremy K.M.; Otto, Sijbren

    2010-01-01

    Background: Molecular recognition at the environment provided by the phospholipid bilayer interface plays an important role in biology and is subject of intense investigation. Dynamic combinatorial chemistry is a powerful approach for exploring molecular recognition, but has thus far not been

  15. Patterns and Interfaces in Dissipative Dynamics

    CERN Document Server

    Pismen, L.M

    2006-01-01

    Spontaneous pattern formation in nonlinear dissipative systems far from equilibrium is a paradigmatic case of emergent behaviour associated with complex systems. It is encountered in a great variety of settings, both in nature and technology, and has numerous applications ranging from nonlinear optics through solid and fluid mechanics, physical chemistry and chemical engineering to biology. Nature creates its variety of forms through spontaneous pattern formation and self-assembly, and this strategy is likely to be imitated by future biomorphic technologies. This book is a first-hand account by one of the leading players in this field, which gives in-depth descriptions of analytical methods elucidating the complex evolution of nonlinear dissipative systems, and brings the reader to the forefront of current research. The introductory chapter on the theory of dynamical systems is written with a view to applications of its powerful methods to spatial and spatio-temporal patterns. It is followed by two chapters t...

  16. Modeling and dynamic simulation of ultraviolet induced growing interfaces

    Science.gov (United States)

    Flicstein, J.; Guillonneau, E.; Pata, S.; Kee Chun, L. S.; Palmier, J. F.; Daguet, C.; Courant, J. L.

    1999-01-01

    A solid-on-solid (SOS) model to simulate SiN:H dynamic surface characteristics in ultraviolet chemical vapor deposition (CVD) onto indium phosphide is presented. It is recognized that the nucleation process occurs at an UV induced active charged center on the surface of the substrate. Photolysis rates are determined using bond dissociation energies for molecular processes to generate active adsorbed species. The microscopic activation energy in elementary processes depends on the configuration of neighbouring atoms. Monte Carlo-Metropolis method using microscopic activation energy barriers is taken into account in molecular processes by a three-dimensional algorithm. The model includes lattice coordination and atom-atom interactions out to third-nearest neighbours. The molecular events are chosen with a probability of occurrence that depends on the kinetic rates at each atomic site. Stable incorporation of main species is enabled. Three-dimensional simulation of a growing interface indicates validation of a thermally activated rough-smooth transition for submicronic thick layers in the Kardar-Parisi-Zhang model.

  17. Ultrafast dynamics of electrons at interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McNeill, Jason Douglas [Univ. of California, Berkeley, CA (United States)

    1999-05-03

    Electronic states of a thin layer of material on a surface possess unique physical and chemical properties. Some of these properties arise from the reduced dimensionality of the thin layer with respect to the bulk or the properties of the electric field where two materials of differing dielectric constants meet at an interface. Other properties are related to the nature of the surface chemical bond. Here, the properties of excess electrons in thin layers of Xenon, Krypton, and alkali metals are investigated, and the bound state energies and effective masses of the excess electrons are determined using two-photon photoemission. For Xenon, the dependence of bound state energy, effective mass, and lifetime on layer thickness from one to nine layers is examined. Not all quantities were measured at each coverage. The two photon photoemission spectra of thin layers of Xenon on a Ag(111) substrate exhibit a number of sharp, well-defined peaks. The binding energy of the excess electronic states of Xenon layers exhibited a pronounced dependence on coverage. A discrete energy shift was observed for each additional atomic layer. At low coverage, a series of states resembling a Rydberg series is observed. This series is similar to the image state series observed on clean metal surfaces. Deviations from image state energies can be described in terms of the dielectric constant of the overlayer material and its effect on the image potential. For thicker layers of Xe (beyond the first few atomic layers), the coverage dependence of the features begins to resemble that of quantum well states. Quantum well states are related to bulk band states. However, the finite thickness of the layer restricts the perpendicular wavevector to a discrete set of values. Therefore, the spectrum of quantum well states contains a series of peaks which correspond to the various allowed values of the perpendicular wavevector. Analysis of the quantum well spectrum yields electronic band structure

  18. Dynamics of particle accumulation at engineered and natural interfaces

    Science.gov (United States)

    Kim, Sechurl

    2000-08-01

    Investigation of the structure of particle aggregates and their morphology is crucial for understanding particle accumulation phenomena at solid-water interfaces. Engineering applications are often restricted by the lack of exact knowledge of this accumulation phenomenon. Natural processes are also not well understood for this reason. Among the wide spectrum of engineered and natural particle accumulation processes, the following important processes are considered in this study: the permeability and formation of fractal porous aggregates in aqueous systems, the solution structure of a dispersing medium, and the influence of hydrodynamic shear on deformable molecular assemblages. The Stokesian Dynamics technique was applied to particles in a suspension to elucidate the structural evolution and the permeability of aggregates. To reduce the computational effort, a special Stokesian dynamics method for a single moving particle in the geometrical environment was developed, and parallel computation with distributed memory scheme was employed for inverting the grand mobility matrix using a Linux cluster composed of 4 nodes. This technique was capable of generating aggregates with 300 primary particles by the processes of differential settling and turbulent shear. Simulated permeabilities of these particles and of synthetically generated aggregates agree well with values reported in the theoretical and experimental literature. The solution structure of a dispersion of charged solute particles was investigated by Monte Carlo simulation and integral equation theory with hypernetted chain closure. Two properties of the solution (dispersion), namely, osmotic pressure and sedimentation coefficient were obtained from the radial distribution function of the solute particles. Hydrodynamic mobility tensors were used to calculate the sedimentation coefficient, and the important effects of hydrodynamic interaction compared to interparticle interaction were demonstrated. Finally, the

  19. Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

    Science.gov (United States)

    Frankland, Sarah-Jane V.; Clancy, Thomas C.; Hinkley, J. A.; Gates. T. S.

    2008-01-01

    The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

  20. Adsorption dynamics of colloidal ellipsoids at oil-water interfaces

    Science.gov (United States)

    Wang, Anna; Rogers, W. Benjamin; Manoharan, Vinothan N.

    Nonspherical particles at immiscible fluid interfaces have strong interactions with each other and with the curvature of the host interface. However, the dynamics of nonspherical colloidal particles attaching to an interface have not yet been studied. We use digital holographic microscopy to image micron-sized polystyrene ellipsoids breaching an oil-water interface at hundreds of frames per second. We show that the particle height and polar angle have large fluctuations, but both change approximately logarithmic with time, likely due to contact line pinning on the surface of the particle. Equilibrium is reached on a timescale at least three orders of magnitude slower than that expected from Langevin dynamics simulations. We also find that all the trajectories collapse into straight lines when we plot particle polar angle as a function of particle height, unlike the trajectories seen in simulation. The differences between experiment and simulation suggest that contact line pinning and the shape of the three phase contact line may strongly influence the dynamics of particle adsorption.

  1. Molecular Dynamics Investigations of the Ablator/Fuel Interface during Early Stages of Inertial Confinement Fusion

    Science.gov (United States)

    Stanton, Liam; Glosli, James; Murillo, Michael

    2016-10-01

    At the National Ignition Facility, high-powered laser beams are used to compress a small target to generate fusion reactions. A critical issue in achieving this is the understanding of mix at the ablator/fuel interface. Mixing occurs at various length scales, ranging from atomic inter-species diffusion to hydrodynamic instabilities. Because the interface is preheated by energy from the incoming shock, it is important to understand the dynamics before the shock arrives. The interface is in the warm dense matter phase with a deuterium/tritium fuel mixture on one side and a plastic mixture on the other. We would like to understand various aspects of the evolution, including the state of the interface when the main shock arrives, the role of electric field generation at the interface, and the character and time scales for diffusion. We present a multiscale approach to model these processes, which combines molecular dynamics to simulate the ionic degrees of freedom with orbital-free density functional theory to calculate the electronic structure. Simulation results are presented and connections to hydrodynamic models are discussed. This work is performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  2. Studies of interfaces and vapors with Optical Second Harmonic Generation

    Energy Technology Data Exchange (ETDEWEB)

    Mullin, Christopher Shane [Lawrence Berkeley Lab., CA (United States); California Univ., Berkeley, CA (United States). Dept. of Physics

    1993-12-01

    Optical Second Harmonic Generation (SHG) has been applied to the study of soap-like molecules adsorbed to the water-air interface. By calibrating the signal from a soluble monolayer with that of an insoluble homolog, absolute measurements of the surface density could be obtained and related to the bulk concentration and surface tension. We could then demonstrate that the soluble surfactant forms a single monolayer at the interface. Furthermore, it deviates significantly from the ideal case in that its activity coefficients are far from 1, yet those coefficients remain constant over a broad range of surface pressures. We present evidence of a first-order phase transition taking place during the adsorption of this soluble monolayer. We consider the effects of the non-ideal behavior and the phase transition on the microscopic model of adsorption, and formulate an alternative to the Langmuir picture of adsorption which is just as simple, yet it can more easily allow for non-ideal behavior. The second half of this thesis considers the problem of SHG in bulk metal vapors. The symmetry of the vapor forbids SHG, yet it has been observed. We consider several models whereby the symmetry of the vapor is broken by the presence of the laser and compare their predictions to new observations we have made using a few-picosecond laser pulse. The two-lobed output beam profile shows that it is the vapor-plus-beam combination whose symmetry is important. The dependence on vapor pressure demonstrates the coherent nature of the radiation, while the dependence on buffer gas pressure hints at a change of the symmetry in time. The time-dependence is measured directly with a preliminary pump-probe measurement. The magnitude and intensity dependence of the signal are also measured. All but one of the models are eliminated by this comparison.

  3. Dynamics of Polaron at Polymer/Polymer Interface

    Institute of Scientific and Technical Information of China (English)

    DI Bing; MENG Yan; AN Zhong; LI You-Cheng

    2008-01-01

    The migration of a polaron at polymer/polymer interface is believed to be of fundamental importance for the transport and light-emitting properties of conjugated polymer-based light emitting diodes.Based on the onedimensional tight-binding Su-Schrieffer-Heeger(SSH)model,we have investigated polaron dynamics in a onedimensional polymer/polymer system by using a nonadiabatic evolution method.In particular,we focus on how a polaron migrates through the conjugated polymer/polymer interface in the presence of external electric field.The results show that the migration of polaron at the interface depends sensitively on the hopping integrals,the potential barrier induced by the energy mismatch,and the strength of applied electric field which increases the polaron kinetic energy.

  4. Molecular dynamics study of the water/n-alkane interface

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Molecular dynamics simulations on the interface between liquid water and liquid n-alkane (including octane, nonane, decane, undecane and dodecane) have been performed with the purpose to study the interfacial properties: (Ⅰ) density profile; (Ⅱ) molecular orientation; (Ⅲ) interfacial tension and the temperature effect on the interfacial tension. Simulation results show that at the interface the structures of both water and n-alkane are different from those in the bulk. Water has an orientational preference due to the number of hydrogen bonds per molecule maximized. N-alkane has a more lateral orientation with respect to the interface in order to be in close contact with water. The calculated individual phase bulk density and interfacial tension of water/n-alkane systems are in good agreement with the corresponding experimental ones.

  5. Dilaton and dynamical fermion mass generation

    Energy Technology Data Exchange (ETDEWEB)

    Hung, P.Q.; Zoupanos, G.

    1987-05-21

    In gauge theories with a hierarchy of mass scales there might appear a pseudo-Goldstone boson, the dilaton, resulting from the spontaneous breaking of scale symmetry. In addition light pseudoscalar bosons (axions) are expected in this class of models. We show that dynamical generation of fermion masses in these theories and the existence of a dilaton lead to unacceptably high axion masses. Therefore a dynamical fermion mass generation mechanism and a dilaton cannot coexist in a large class of such gauge theories.

  6. Structure and dynamics of plasma interfaces in laser-driven hohlraums

    Science.gov (United States)

    Li, C. K.; Sio, H.; Frenje, J. A.; Séguin, F. H.; Birkel, A.; Petrasso, R. D.; Wilks, S. C.; Amendt, P. A.; Remington, B. A.; Masson-Laborde, P.-E.; Laffite, S.; Tassin, V.; Betti, R.; Sanster, T. C.; Fitzsimmons, P.; Farrell, M.

    2016-10-01

    Understanding the structure and dynamics of plasma interfaces in laser-driven hohlraums is important because of their potential effects on capsule implosion dynamics. To that end, a series of experiments was performed to explore critical aspects of the hohlraum environment, with particular emphasis on the role of self-generated spontaneous electric and magnetic fields at plasma interfaces, including the interface between fill-gas and Au-blowoff. The charged fusion products (3-MeV DD protons and 14.7-MeV D3He protons generated in shock-driven, D3He filled backlighter capsule) pass through the subject hohlraum and form images on CR-39 nuclear track detectors, providing critical information. Important physics topics, including ion diffusive mix and Rayleigh-Taylor instabilities, will be studied to illuminate ion kinetic dynamics and hydrodynamic instability at plasma interfaces in laser-driven hohlraums. This work was supported in part by LLE, the U.S. DoE (NNSA, NLUF) and LLNL.

  7. Structure and properties of forsterite-MgSiO3 liquid interface: molecular dynamics study

    National Research Council Canada - National Science Library

    Noritake, Fumiya; Kawamura, Katsuyuki

    2014-01-01

    .... We performed molecular dynamics simulations in terms of structures and diffusivities in forsterite-MgSiO3 liquid interfaces to obtain the nanoscale dynamic properties and structure of the interface...

  8. On the Interface Formation Model for Dynamic Triple Lines

    CERN Document Server

    Bothe, Dieter

    2015-01-01

    This paper revisits the theory of Y. Shikhmurzaev on forming interfaces as a continuum thermodynamical model for dynamic triple lines. We start with the derivation of the balances for mass, momentum, energy and entropy in a three-phase fluid system with full interfacial physics, including a brief review of the relevant transport theorems on interfaces and triple lines. Employing the entropy principle in the form given in [Bothe & Dreyer, Acta Mechanica, doi:10.1007/s00707-014-1275-1] but extended to this more general case, we arrive at the entropy production and perform a linear closure, except for a nonlinear closure for the sorption processes. Specialized to the isothermal case, we obtain a thermodynamically consistent mathematical model for dynamic triple lines and show that the total available energy is a strict Lyapunov function for this system.

  9. Healing of polymer interfaces: Interfacial dynamics, entanglements, and strength.

    Science.gov (United States)

    Ge, Ting; Robbins, Mark O; Perahia, Dvora; Grest, Gary S

    2014-07-01

    Self-healing of polymer films often takes place as the molecules diffuse across a damaged region, above their melting temperature. Using molecular dynamics simulations we probe the healing of polymer films and compare the results with those obtained for thermal welding of homopolymer slabs. These two processes differ from each other in their interfacial structure since damage leads to increased polydispersity and more short chains. A polymer sample was cut into two separate films that were then held together in the melt state. The recovery of the damaged film was followed as time elapsed and polymer molecules diffused across the interface. The mass uptake and formation of entanglements, as obtained from primitive path analysis, are extracted and correlated with the interfacial strength obtained from shear simulations. We find that the diffusion across the interface is significantly faster in the damaged film compared to welding because of the presence of short chains. Though interfacial entanglements increase more rapidly for the damaged films, a large fraction of these entanglements are near chain ends. As a result, the interfacial strength of the healing film increases more slowly than for welding. For both healing and welding, the interfacial strength saturates as the bulk entanglement density is recovered across the interface. However, the saturation strength of the damaged film is below the bulk strength for the polymer sample. At saturation, cut chains remain near the healing interface. They are less entangled and as a result they mechanically weaken the interface. Chain stiffness increases the density of entanglements, which increases the strength of the interface. Our results show that a few entanglements across the interface are sufficient to resist interfacial chain pullout and enhance the mechanical strength.

  10. Molecular dynamics simulations of liquid crystals at interfaces

    CERN Document Server

    Shield, M

    2002-01-01

    Molecular dynamics simulations of an atomistic model of 4-n-octyl-4'-cyanobiphenyl (8CB) were performed for thin films of 8CB on solid substrates (a pseudopotential representation of the molecular topography of the (100) crystal surface of polyethylene (PE), a highly ordered atomistic model of a pseudo-crystalline PE surface and an atomistic model of a partially orientated film of PE), free standing thin films of 8CB and 8CB droplets in a hexagonal pit. The systems showed strong homeotropic anchoring at the free volume interface and planar anchoring at the solid interface whose strength was dependent upon the surface present. The free volume interface also demonstrated weak signs of smectic wetting of the bulk. Simulations of thin free standing films of liquid crystals showed the ordered nature of the liquid crystals at the two free volume interfaces can be adopted by the region of liquid crystal molecules between the homeotropic layer at each interface only if there is a certain number of liquid crystal mole...

  11. Next Generation Suspension Dynamics Algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Schunk, Peter Randall [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Higdon, Jonathon [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Chen, Steven [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2014-12-01

    This research project has the objective to extend the range of application, improve the efficiency and conduct simulations with the Fast Lubrication Dynamics (FLD) algorithm for concentrated particle suspensions in a Newtonian fluid solvent. The research involves a combination of mathematical development, new computational algorithms, and application to processing flows of relevance in materials processing. The mathematical developments clarify the underlying theory, facilitate verification against classic monographs in the field and provide the framework for a novel parallel implementation optimized for an OpenMP shared memory environment. The project considered application to consolidation flows of major interest in high throughput materials processing and identified hitherto unforeseen challenges in the use of FLD in these applications. Extensions to the algorithm have been developed to improve its accuracy in these applications.

  12. Dynamics at Solid State Surfaces and Interfaces Volume 2 Fundamentals

    CERN Document Server

    Bovensiepen, Uwe; Wolf, Martin

    2012-01-01

    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.

  13. Dynamically generated open and hidden charm mesons

    CERN Document Server

    Gamermann, D; Strottman, D; Vacas, M J Vicente

    2007-01-01

    In this presentation I explain our framework for dynamically generating resonances from the meson meson interaction. Our model generates many poles in the T-matrix which are associated with known states, while at the same time new states are predicted.

  14. Some Aspects of Dynamical Mass Generation

    CERN Document Server

    Sauli, V B

    2004-01-01

    The phenomena of dynamical mass generation (DMG) are discussed in the framework of gap equations. The examples are reviewed or studied in a few cases of the models- QCD,QED and SUSY Yukawa (Wess-Zumino) model. The models with simultaneous mass generation but not particle condensation or confinement are looking for. It is argued which kind of criteria such models must satisfy.

  15. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McBriarty, Martin E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; von Rudorff, Guido Falk [Univ. College London (United Kingdom). Dept. of Physics and Astronomy; Stubbs, Joanne E. [Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS); Eng, Peter J. [Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS); Blumberger, Jochen [Univ. College London (United Kingdom). Dept. of Physics and Astronomy; Rosso, Kevin M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division

    2017-02-08

    Metal oxide growth, dissolution, and redox reactivity depend on the structure and dynamics at the interface with aqueous solution. We present the most definitive analysis to date of the hydrated naturally abundant r-cut (11$\\bar{0}$2) termination of the iron oxide hematite (α-Fe2O3). In situ synchrotron X-ray scattering analysis reveals a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Large-scale hybrid-functional density functional theory-based molecular dynamics (DFT-MD) simulations show how this structure is dynamically stabilized by picosecond exchange between aquo groups and adsorbed water, even under nominally dry conditions. Surface pKa prediction based on bond valence analysis suggests that water exchange may influence the proton transfer reactions associated with acid/base reactivity at the interface. Our findings rectify inconsistencies between existing models and may be extended to resolving more complex electrochemical phenomena at metal oxide-water interfaces.

  16. Linear flow dynamics near a T/NT interface

    Science.gov (United States)

    Teixeira, Miguel; Silva, Carlos

    2011-11-01

    The characteristics of a suddenly-inserted T/NT interface separating a homogeneous and isotropic shear-free turbulence region from a non-turbulent flow region are investigated using rapid distortion theory (RDT), taking full account of viscous effects. Profiles of the velocity variances, TKE, viscous dissipation rate, turbulence length scales, and pressure statistics are derived, showing very good agreement with DNS. The normalized inviscid flow statistics at the T/NT interface do not depend on the form of the assumed TKE spectrum. In the non-turbulent region, where the flow is irrotational (except within a thin viscous boundary layer), the dissipation rate decays as z-6, where z is distance from the T/NT interface. The mean pressure exhibits a decrease towards the turbulence due to the associated velocity fluctuations, consistent with the generation of a mean entrainment velocity. The vorticity variance and dissipation rate display large maxima at the T/NT interface due to the existing inviscid discontinuities of the tangential velocity, and these maxima are quantitatively related to the thickness of the viscous boundary layer (VBL). At equilibrium, RDT suggests that the thickness of the T/NT interface scales on the Kolmogorov microscale. We acknowledge the financial support of FCT under Project PTDC/EME-MFE/099636/2008.

  17. Probing Molecular Organization and Electronic Dynamics at Buried Organic Interfaces

    Science.gov (United States)

    Roberts, Sean

    2015-03-01

    Organic semiconductors are a promising class of materials due to their ability to meld the charge transport capabilities of semiconductors with many of the processing advantages of plastics. In thin film organic devices, interfacial charge transfer often comprises a crucial step in device operation. As molecular materials, the density of states within organic semiconductors often reflect their intermolecular organization. Truncation of the bulk structure of an organic semiconductor at an interface with another material can lead to substantial changes in the density of states near the interface that can significantly impact rates for interfacial charge and energy transfer. Here, we will present the results of experiments that utilize electronic sum frequency generation (ESFG) to probe buried interfaces in these materials. Within the electric dipole approximation, ESFG is only sensitive to regions of a sample that experience a breakage of symmetry, which occurs naturally at material interfaces. Through modeling of signals measured for thin organic films using a transfer matrix-based formalism, signals from buried interfaces between two materials can be isolated and used to uncover the interfacial density of states.

  18. Universal signal generator for dynamic cell stimulation.

    Science.gov (United States)

    Piehler, Andreas; Ghorashian, Navid; Zhang, Ce; Tay, Savaş

    2017-06-27

    Dynamic cell stimulation is a powerful technique for probing gene networks and for applications in stem cell differentiation, immunomodulation and signaling. We developed a robust and flexible method and associated microfluidic devices to generate a wide-range of precisely formulated dynamic chemical signals to stimulate live cells and measure their dynamic response. This signal generator is capable of digital to analog conversion (DAC) through combinatoric selection of discrete input concentrations, and outperforms existing methods by both achievable resolution, dynamic range and simplicity in design. It requires no calibration, has minimal space requirements and can be easily integrated into microfluidic cell culture devices. The signal generator hardware and software we developed allows to choose the waveform, period and amplitude of chemical input signals and features addition of well-defined chemical noise to study the role of stochasticity in cellular information processing.

  19. Aggregated Dynamic Dataflow Graph Generation and Visualization

    Directory of Open Access Journals (Sweden)

    I. Szabó

    2013-12-01

    Full Text Available Aggregated Dynamic Dataflow Graphs can assist programmers to uncover the main data paths of a given algorithm. This information can be useful when scaling a singlethreaded program into a multi-core architecture. The amount of data movements is crucial when targeting for cache incoherent and/or heterogeneous platforms. This paper presents two methods for generating function-level Aggregated Dynamic Dataflow Graphs. Instruction level trace log was used as a basis, which was generated by Microsoft Giano processor simulator platform. Top-down aggregation strategy and relational database was used to speed up the generation of different views of the aggregated dataflow and call graphs.

  20. The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

    KAUST Repository

    Lardhi, Sheikha F.

    2013-05-01

    Surface chemistry is an emerging field that can give detailed insight about the elec- tronic properties and the interaction of complex material surfaces with their neigh- bors. This is for both solid-solid and solid-liquid interfaces. Among the latter class, the silica-water interface plays a major role in nature. Silica is among the most abundant materials on earth, as well in advanced technological applications such as catalysis and nanotechnology. This immediately indicates the relevance of a detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk liquid water confined between two β-cristobalite silica surfaces. The molecular dynamics were generated with the CP2K, an ab initio molecular dynamic simulation tool. The simulations are 25 picoseconds long, and the CP2K program was run on 64 cores on a supercomputer cluster. During the simulations the program integrates Newton’s equations of motion for the system and generates the trajectory for analysis. For analysis, we focused on the following properties that characterize the silica water interface. We calculated the density profile of the water layers from the silica surface, and we also calculated the radial distribution function (RDF) of the hydrogen bond at the silanols on the silica surface. The main focus of this thesis is to write the programs for calculating the atom density profile and the RDF from the generated MD trajectories. The atomic probability density profile shows that water is strongly adsorbed on the (001) cristobalite surface, while the RDF indicates differently ad- sorbed water molecules in the first adsorption layer. As final remark, the protocol and the tools developed in this thesis can be applied to the study of basically any crystal-water interface.

  1. Structure and Dynamics of Water at Carbon-Based Interfaces

    Directory of Open Access Journals (Sweden)

    Jordi Martí

    2017-03-01

    Full Text Available Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including armchair carbon nanotubes and a variety of graphene sheets—flat and with corrugation—on water structure and dynamics. We discuss the calculations of binding energies, hydrogen bond distributions, water’s diffusion coefficients and their relation with surface’s geometries at different thermodynamical conditions. Next, we present new results of the crystallization and dynamics of water in a rigid graphene sieve. In particular, we show that the diffusion of water confined between parallel walls depends on the plate distance in a non-monotonic way and is related to the water structuring, crystallization, re-melting and evaporation for decreasing inter-plate distance. Our results could be relevant in those applications where water is in contact with nanostructured carbon materials at ambient or cryogenic temperatures, as in man-made superhydrophobic materials or filtration membranes, or in techniques that take advantage of hydrated graphene interfaces, as in aqueous electron cryomicroscopy for the analysis of proteins adsorbed on graphene.

  2. Dynamic Polymer Brush at Polymer/Water Interface

    Science.gov (United States)

    Yokoyama, Hideaki; Inoue, Kazuma; Ito, Kohzo; Inutsuka, Manabu; Tanaka, Keiji; Yamada, Norifumi

    2015-03-01

    A layer of polymer chains tethered by one end to a surface is called polymer brush and known to show various unique properties such as anti-fouling. The surface segregation phenomena of copolymers with surface-active blocks should be useful for preparing such a brush layer in spontaneous process. We report hydrophilic polymer brushes formed at the interface between water and polymer by the segregation of amphiphilic diblock copolymers blended in a crosslinked rubbery matrix and call it ``dynamic polymer brush.'' In this system, the hydrophilic block with high surface energy avoids air surface, but segregates to cover the interface between hydrophobic elastomer and water. The structures of the brush layers at D2O/polymer interfaces were measured by neutron reflectivity. The dynamic polymer brush layer surprisingly reached 75% of the contour length of the chain and 2.7 chains/nm2. The brush density was surprisingly comparable to the polymer brush fabricated by the ``grafting-from'' method. We will discuss the dependence of the brush structure on molecular weight and block fraction of amphiphilic block copolymers. Such a surprisingly thick and dense polymer brush were induced by the large enthalpy gain of hydration of hydrophilic block.

  3. A bidirectional brain-machine interface connecting alert rodents to a dynamical system.

    Science.gov (United States)

    Boi, Fabio; Semprini, Marianna; Mussa Ivaldi, Ferdinando A; Panzeri, Stefano; Vato, Alessandro

    2015-01-01

    We present a novel experimental framework that implements a bidirectional brain-machine interface inspired by the operation of the spinal cord in vertebrates that generates a control policy in the form of a force field. The proposed experimental set-up allows connecting the brain of freely moving rats to an external device. We tested this apparatus in a preliminary experiment with an alert rat that used the interface for acquiring a food reward. The goal of this approach to bidirectional interfaces is to explore the role of voluntary neural commands in controlling a dynamical system represented by a small cart moving on vertical plane and connected to a water/pellet dispenser.

  4. Induction generator models in dynamic simulation tools

    DEFF Research Database (Denmark)

    Knudsen, Hans; Akhmatov, Vladislav

    1999-01-01

    For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained. It is fo......For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained....... It is found to be possible to include a transient model in dynamic stability tools and, then, obtain correct results also in dynamic tools. The representation of the rotating system influences on the voltage recovery shape which is an important observation in case of windmills, where a heavy mill is connected...

  5. PREFACE: Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

    Science.gov (United States)

    Gaigeot, Marie-Pierre; Sulpizi, Marialore

    2012-03-01

    /computational communities. On the experimental side, surface specific techniques, such as non-linear optical spectroscopy (sum frequency generation spectroscopy (SFG) and second harmonic generation (SHG)), surface sensitive x-ray scattering, in situ scanning tunneling microscopy (STM) and infrared reflection absorption spectroscopy provide information on layers of nanometric thickness at the interface. On the other hand, it is quite clear that the experiments require theoretical modelling in order to dissect the experimental results and to rationalize the different factors that contribute to the interfacial properties. In this respect molecular dynamics simulations are a major tool. While many successes have already been achieved with molecular dynamics simulations based on empirical force fields, first principles molecular dynamics simulations are now emerging as the other major approach where structure and reactivity are treated in a consistent way. Recent progress within the past 3-5 years on efficient treatments of basis sets and long range interactions in density functional theory (DFT) indeed extend such simulation capabilities to hundreds and thousands of atoms, thus allowing realistic models for interfaces to be tackled, maintaining first principles quality. Most of these simulations bring information on the structural organization of the solvent in the interfacial region between the solid and the liquid, but very few investigate the supplementary challenge of extracting vibrational spectroscopic fingerprints of the interface and, in particular, the direct modeling of the vibrational sum frequency generation (VSFG) non-linear spectra. The present special section reports an interesting contribution from the group of R Y Shen who pioneered VSFG optical experiments. They show how VSFG measurements can be used to unravel the behavior of interfacial water on alumina Al2O3 as a function of pH. The groups of A Hodgson and C Busse respectively provide complementary experiments based on low

  6. Dynamics and applications inspired by bubble bursting at a compound interface

    Science.gov (United States)

    Feng, Jie

    Interfaces between two distinct phases typically include complex molecular and particulate structures. The properties of a complex interface are crucial to the response of many natural and practical systems, and also strongly govern the behaviors of particles near the interface. Therefore, the complex interface plays a key role in a wide range of phenomena involving mass and energy transport, and understanding the underlying physics remains a canonical problem. Inspired by bubble bursting at such a compound interface, this dissertation explores related dynamics and potential applications of the system, and investigates several other examples that highlight the role of the interface. In particular, we show that bubble bursting at the surface of an aqueous surfactant solution coated by an oil layer can disperse oil nanodroplets in the water. The dispersal results from the detachment of an oil spray from the bubble boundary when the bubble collapses, and the droplet size is set by physicochemical interactions between oil and surfactants. Motivated by this study, we propose a new platform to generate functional nanoemulsions. We demonstrate scaled-up synthesis and the capability of encapsulating functional nanomaterials with nanoemulsions. To study the hydrodynamic aspects of the system, we consider the stability of a long free film of liquid composed of two immiscible layers. The approach helps to interpret the behaviors of film rupture before a bubble bursts. Furthermore, the dynamics of bubble bouncing at the compound interface before the bubble comes to rest are then investigated with experiments, numerical simulations and a mass-spring-damper model. To further understand the role of a complex interface in other fluid systems, we use a reciprocal theorem to study the motion of a drop with surfactants immersed in a background flow. In addition, the dynamic response of the interface can be complicated by the surface topography, and an example is shown considering the

  7. The dynamics of laser droplet generation.

    Science.gov (United States)

    Krese, Blaz; Perc, Matjaz; Govekar, Edvard

    2010-03-01

    We propose an experimental setup allowing for the characterization of laser droplet generation in terms of the underlying dynamics, primarily showing that the latter is deterministically chaotic by means of nonlinear time series analysis methods. In particular, we use a laser pulse to melt the end of a properly fed vertically placed metal wire. Due to the interplay of surface tension, gravity force, and light-metal interaction, undulating pendant droplets are formed at the molten end, which eventually completely detach from the wire as a consequence of their increasing mass. We capture the dynamics of this process by employing a high-speed infrared camera, thereby indirectly measuring the temperature of the wire end and the pendant droplets. The time series is subsequently generated as the mean value over the pixel intensity of every infrared snapshot. Finally, we employ methods of nonlinear time series analysis to reconstruct the phase space from the observed variable and test it against determinism and stationarity. After establishing that the observed laser droplet generation is a deterministic and dynamically stationary process, we calculate the spectra of Lyapunov exponents. We obtain a positive largest Lyapunov exponent and a negative divergence, i.e., sum of all the exponents, thus indicating that the observed dynamics is deterministically chaotic with an attractor as solution in the phase space. In addition to characterizing the dynamics of laser droplet generation, we outline industrial applications of the process and point out the significance of our findings for future attempts at mathematical modeling.

  8. Generator dynamics in aeroelastic analysis and simulations

    DEFF Research Database (Denmark)

    Larsen, Torben J.; Hansen, Morten Hartvig; Iov, F.

    2003-01-01

    This report contains a description of a dynamic model for a doubly-fed induction generator. The model has physical input parameters (voltage, resistance, reactance etc.) and can be used to calculate rotor and stator currents, hence active and reactivepower. A perturbation method has been used...... to reduce the original generator model equations to a set of equations which can be solved with the same time steps as a typical aeroelastic code. The method is used to separate the fast transients of the modelfrom the slow variations and deduce a reduced order expression for the slow part. Dynamic effects...

  9. Automation Framework for Flight Dynamics Products Generation

    Science.gov (United States)

    Wiegand, Robert E.; Esposito, Timothy C.; Watson, John S.; Jun, Linda; Shoan, Wendy; Matusow, Carla

    2010-01-01

    XFDS provides an easily adaptable automation platform. To date it has been used to support flight dynamics operations. It coordinates the execution of other applications such as Satellite TookKit, FreeFlyer, MATLAB, and Perl code. It provides a mechanism for passing messages among a collection of XFDS processes, and allows sending and receiving of GMSEC messages. A unified and consistent graphical user interface (GUI) is used for the various tools. Its automation configuration is stored in text files, and can be edited either directly or using the GUI.

  10. Induction generator models in dynamic simulation tools

    DEFF Research Database (Denmark)

    Knudsen, Hans; Akhmatov, Vladislav

    1999-01-01

    . It is found to be possible to include a transient model in dynamic stability tools and, then, obtain correct results also in dynamic tools. The representation of the rotating system influences on the voltage recovery shape which is an important observation in case of windmills, where a heavy mill is connected......For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained...

  11. Dynamical systems generated by linear maps

    CERN Document Server

    Dolićanin, Ćemal B

    2014-01-01

    The book deals with dynamical systems, generated by linear mappings of finite dimensional spaces and their applications. These systems have a relatively simple structure from the point of view of the modern dynamical systems theory. However, for the dynamical systems of this sort, it is possible to obtain explicit answers to specific questions being useful in applications. The considered problems are natural and look rather simple, but in reality in the course of investigation, they confront users with plenty of subtle questions, and their detailed analysis needs a substantial effort. The problems arising are related to linear algebra and dynamical systems theory, and therefore, the book can be considered as a natural amplification, refinement and supplement to linear algebra and dynamical systems theory textbooks.

  12. Asymmetrical dynamic propagation problems on mode Ⅲ interface crack

    Institute of Scientific and Technical Information of China (English)

    L(U) Nian-chun; YANG Ding-ning; CHENG Yun-hong; CHENG Jin

    2007-01-01

    By the application of the theory of complex functions, asymmetrical dynamic propagation problems on mode Ⅲ interface crack are studied. The universal representations of analytical solutions are obtained by the approaches of serf-similar function. The problems researched can be facilely transformed into Riemann-Hilbert problems and analytical solution to an asymmetrical propagation crack under the condition of point loads and unit-step loads, respectively, is acquired. After those solutions were used by superposition theorem, the solutions of arbitrarily complex problems could be attained.

  13. Microscopic and Macroscopic Dynamic Interface Shapes and the Interpretation of Dynamic Contact Angles.

    Science.gov (United States)

    Ramé; Garoff

    1996-01-15

    We have studied shapes of dynamic fluid interfaces at distances contact line at capillary numbers (Ca) ranging from 10(-3) to 10(-1). Near the moving contact line where viscous deformation is important, an analysis valid to O(1) in Ca describes the shape of the fluid interface. Static capillarity should describe the interface shape far from the contact line. We have quantitatively determined the extent of the regions described by the analysis with viscous deformation and by a static shape as a function of Ca. We observe a third portion of the interface between the two regions cited above, which is not described by either the analysis with viscous deformation or a static shape. In this third region the interface shape is controlled by viscous and gravitational forces of comparable magnitude. We detect significant viscous deformation even far from the contact line at Ca approximately > 0.01. Our measured dynamic contact angle parameter extracted by fitting the analysis with viscous deformation to the shape near the moving contact line coincides with the contact angle of the static-like shape far from the contact line. We measure and explain the discrepancy between this dynamic contact angle parameter and the apparent contact angles based on meniscus or apex heights. Our observations of viscous effects at large distances from the contact line have implications for dynamic contact angle measurements in capillary tubes.

  14. Metallic Nanocomposites as Next-Generation Thermal Interface Materials: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Xuhui [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Narumanchi, Sreekant V [National Renewable Energy Laboratory (NREL), Golden, CO (United States); King, Charles C [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-09-14

    Thermal interface materials (TIMs) are an integral and important part of thermal management in electronic devices. The electronic devices are becoming more compact and powerful. This increase in power processed or passing through the devices leads to higher heat fluxes and makes it a challenge to maintain temperatures at the optimal level during operation. Herein, we report a free standing nanocomposite TIM in which boron nitride nanosheets (BNNS) are uniformly dispersed in copper matrices via an organic linker, thiosemicarbazide. Integration of these metal-organic-inorganic nanocomposites was made possible by a novel electrodeposition technique where the functionalized BNNS (f-BNNS) experience the Brownian motion and reach the cathode through diffusion, while the nucleation and growth of the copper on the cathode occurs via the electrochemical reduction. Once the f-BNNS bearing carbonothioyl/thiol groups on the terminal edges come into the contact with copper crystals, the chemisorption reaction takes place. We performed thermal, mechanical, and structural characterization of these nanocomposites using scanning electron microcopy (SEM), diffusive laser flash (DLF) analysis, phase-sensitive transient thermoreflectence (PSTTR), and nanoindentation. The nanocomposites exhibited a thermal conductivity ranging from 211 W/mK to 277 W/mK at a filler mass loading of 0-12 wt.percent. The nanocomposites also have about 4 times lower hardness as compared to copper, with values ranging from 0.27 GPa to 0.41 GPa. The structural characterization studies showed that most of the BNNS are localized at grain boundaries - which enable efficient thermal transport while making the material soft. PSTTR measurements revealed that the synergistic combinations of these properties yielded contact resistances on the order of 0.10 to 0.13 mm2K/W, and the total thermal resistance of 0.38 to 0.56 mm2K/W at bondline thicknesses of 30-50 um. The coefficient of thermal expansion (CTE) of the

  15. Radio lighting based on dynamic chaos generators

    CERN Document Server

    Dmitriev, Alexander; Gerasimov, Mark; Itskov, Vadim

    2016-01-01

    A problem of lighting objects and surfaces with artificial sources of noncoherent microwave radiation with the aim to observe them using radiometric equipment is considered. Transmitters based on dynamic chaos generators are used as sources of noncoherent wideband microwave radiation. An experimental sample of such a device, i.e., a radio lighting lamp based on a chaos microgenerator and its performance are presented.

  16. Molecular dynamics of the water liquid-vapor interface

    Science.gov (United States)

    Wilson, M. A.; Pohorille, A.; Pratt, L. R.; MacElroy, R. D. (Principal Investigator)

    1987-01-01

    The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.

  17. Multiscale molecular dynamics using the matched interface and boundary method

    Science.gov (United States)

    Geng, Weihua; Wei, G.W.

    2010-01-01

    The Poisson-Boltzmann (PB) equation is an established multiscale model for electrostatic analysis of biomolecules and other dielectric systems. PB based molecular dynamics (MD) approach has a potential to tackle large biological systems. Obstacles that hinder the current development of PB based MD methods are concerns in accuracy, stability, efficiency and reliability. The presence of complex solvent-solute interface, geometric singularities and charge singularities leads to challenges in the numerical solution of the PB equation and electrostatic force evaluation in PB based MD methods. Recently, the matched interface and boundary (MIB) method has been utilized to develop the first second order accurate PB solver that is numerically stable in dealing with discontinuous dielectric coefficients, complex geometric singularities and singular source charges. The present work develops the PB based MD approach using the MIB method. New formulation of electrostatic forces is derived to allow the use of sharp molecular surfaces. Accurate reaction field forces are obtained by directly differentiating the electrostatic potential. Dielectric boundary forces are evaluated at the solvent-solute interface using an accurate Cartesian-grid surface integration method. The electrostatic forces located at reentrant surfaces are appropriately assigned to related atoms. Extensive numerical tests are carried out to validate the accuracy and stability of the present electrostatic force calculation. The new PB based MD method is implemented in conjunction with the AMBER package. MIB based MD simulations of biomolecules are demonstrated via a few example systems. PMID:21088761

  18. Molecular dynamics of the water liquid-vapor interface

    Science.gov (United States)

    Wilson, M. A.; Pohorille, A.; Pratt, L. R.; MacElroy, R. D. (Principal Investigator)

    1987-01-01

    The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.

  19. 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...

  20. Robot Control Through Brain Computer Interface For Patterns Generation

    Science.gov (United States)

    Belluomo, P.; Bucolo, M.; Fortuna, L.; Frasca, M.

    2011-09-01

    A Brain Computer Interface (BCI) system processes and translates neuronal signals, that mainly comes from EEG instruments, into commands for controlling electronic devices. This system can allow people with motor disabilities to control external devices through the real-time modulation of their brain waves. In this context an EEG-based BCI system that allows creative luminous artistic representations is here presented. The system that has been designed and realized in our laboratory interfaces the BCI2000 platform performing real-time analysis of EEG signals with a couple of moving luminescent twin robots. Experiments are also presented.

  1. Baryon resonances as dynamically generated states in chiral dynamics

    CERN Document Server

    Jido, Dasiuke

    2012-01-01

    We discuss baryon resonances which are dynamically generated in hadron dynamics based on chiral coupled channels approach. With the dynamical description of the baryon resonance, we discuss the origin of the resonance pole, finding that for the description of N(1535) some other components than meson and baryon are necessary. Since the chiral unitary model provides a microscopic description in terms of constituent hadrons, it is straightforward to calculate transition amplitudes and form factors of resonances without introducing further parameters. Finally we briefly discuss few-body nuclear kaonic systems as hadronic molecular states.

  2. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.; Eng, Peter J.; Blumberger, Jochen; Rosso, Kevin M.

    2017-02-08

    The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.

  3. A gradient-descent-based approach for transparent linguistic interface generation in fuzzy models.

    Science.gov (United States)

    Chen, Long; Chen, C L Philip; Pedrycz, Witold

    2010-10-01

    Linguistic interface is a group of linguistic terms or fuzzy descriptions that describe variables in a system utilizing corresponding membership functions. Its transparency completely or partly decides the interpretability of fuzzy models. This paper proposes a GRadiEnt-descEnt-based Transparent lInguistic iNterface Generation (GREETING) approach to overcome the disadvantage of traditional linguistic interface generation methods where the consideration of the interpretability aspects of linguistic interface is limited. In GREETING, the widely used interpretability criteria of linguistic interface are considered and optimized. The numeric experiments on the data sets from University of California, Irvine (UCI) machine learning databases demonstrate the feasibility and superiority of the proposed GREETING method. The GREETING method is also applied to fuzzy decision tree generation. It is shown that GREETING generates better transparent fuzzy decision trees in terms of better classification rates and comparable tree sizes.

  4. Next Generation Search Interfaces - Interactive Data Exploration and Hypothesis Testing

    NARCIS (Netherlands)

    Hunter, J.; Falkovych, K.; Little, S.

    2004-01-01

    To date, the majority of Web search engines have provided simple keyword search interfaces that present the results as a ranked list of hyperlinks. More recently researchers have been investigating interactive, graphical and multimedia approaches which use ontologies to model the knowledge space. Su

  5. Adhesion Analysis of Resin/Resin Interface by Molecular Dynamics Simulation

    National Research Council Canada - National Science Library

    MIYAZAKI, Mariko; KANEGAE, Yoshiharu; IWASAKI, Tomio

    2012-01-01

    .... In this paper, a technique for using a molecular dynamics simulation to analyze the adhesion of the interface between adhesive and polyimide, that is the resin/resin interface, has been proposed...

  6. Speech-generating devices: effectiveness of interface design-a comparative study of autism spectrum disorders.

    Science.gov (United States)

    Chen, Chien-Hsu; Wang, Chuan-Po; Lee, I-Jui; Su, Chris Chun-Chin

    2016-01-01

    We analyzed the efficacy of the interface design of speech generating devices on three non-verbal adolescents with autism spectrum disorder (ASD), in hopes of improving their on-campus communication and cognitive disability. The intervention program was created based on their social and communication needs in school. Two operating interfaces were designed and compared: the Hierarchical Relating Menu and the Pie Abbreviation-Expansion Menu. The experiment used the ABCACB multiple-treatment reversal design. The test items included: (1) accuracy of operating identification; (2) interface operation in response to questions; (3) degree of independent completion. Each of these three items improved with both intervention interfaces. The children were able to operate the interfaces skillfully and respond to questions accurately, which evidenced the effectiveness of the interfaces. We conclude that both interfaces are efficacious enough to help nonverbal children with ASD at different levels.

  7. Organic electrode coatings for next-generation neural interfaces.

    Science.gov (United States)

    Aregueta-Robles, Ulises A; Woolley, Andrew J; Poole-Warren, Laura A; Lovell, Nigel H; Green, Rylie A

    2014-01-01

    Traditional neuronal interfaces utilize metallic electrodes which in recent years have reached a plateau in terms of the ability to provide safe stimulation at high resolution or rather with high densities of microelectrodes with improved spatial selectivity. To achieve higher resolution it has become clear that reducing the size of electrodes is required to enable higher electrode counts from the implant device. The limitations of interfacing electrodes including low charge injection limits, mechanical mismatch and foreign body response can be addressed through the use of organic electrode coatings which typically provide a softer, more roughened surface to enable both improved charge transfer and lower mechanical mismatch with neural tissue. Coating electrodes with conductive polymers or carbon nanotubes offers a substantial increase in charge transfer area compared to conventional platinum electrodes. These organic conductors provide safe electrical stimulation of tissue while avoiding undesirable chemical reactions and cell damage. However, the mechanical properties of conductive polymers are not ideal, as they are quite brittle. Hydrogel polymers present a versatile coating option for electrodes as they can be chemically modified to provide a soft and conductive scaffold. However, the in vivo chronic inflammatory response of these conductive hydrogels remains unknown. A more recent approach proposes tissue engineering the electrode interface through the use of encapsulated neurons within hydrogel coatings. This approach may provide a method for activating tissue at the cellular scale, however, several technological challenges must be addressed to demonstrate feasibility of this innovative idea. The review focuses on the various organic coatings which have been investigated to improve neural interface electrodes.

  8. ORGANIC ELECTRODE COATINGS FOR NEXT-GENERATION NEURAL INTERFACES

    Directory of Open Access Journals (Sweden)

    Ulises A Aregueta-Robles

    2014-05-01

    Full Text Available Traditional neuronal interfaces utilize metallic electrodes which in recent years have reached a plateau in terms of the ability to provide safe stimulation at high resolution or rather with high densities of microelectrodes with improved spatial selectivity. To achieve higher resolution it has become clear that reducing the size of electrodes is required to enable higher electrode counts from the implant device. The limitations of interfacing electrodes including low charge injection limits, mechanical mismatch and foreign body response can be addressed through the use of organic electrode coatings which typically provide a softer, more roughened surface to enable both improved charge transfer and lower mechanical mismatch with neural tissue. Coating electrodes with conductive polymers or carbon nanotubes offers a substantial increase in charge transfer area compared to conventional platinum electrodes. These organic conductors provide safe electrical stimulation of tissue while avoiding undesirable chemical reactions and cell damage. However, the mechanical properties of conductive polymers are not ideal, as they are quite brittle. Hydrogel polymers present a versatile coating option for electrodes as they can be chemically modified to provide a soft and conductive scaffold. However, the in vivo chronic inflammatory response of these conductive hydrogels remains unknown. A more recent approach proposes tissue engineering the electrode interface through the use of encapsulated neurons within hydrogel coatings. This approach may provide a method for activating tissue at the cellular scale, however several technological challenges must be addressed to demonstrate feasibility of this innovative idea. The review focuses on the various organic coatings which have been investigated to improve neural interface electrodes.

  9. The dynamics of laser droplet generation

    CERN Document Server

    Krese, Blaz; Govekar, Edvard

    2010-01-01

    We propose an experimental setup allowing for the characterization of laser droplet generation in terms of the underlying dynamics, primarily showing that the latter is deterministically chaotic by means of nonlinear time series analysis methods. In particular, we use a laser pulse to melt the end of a properly fed vertically placed metal wire. Due to the interplay of surface tension, gravity force and light-metal interaction, undulating pendant droplets are formed at the molten end, which eventually completely detach from the wire as a consequence of their increasing mass. We capture the dynamics of this process by employing a high-speed infrared camera, thereby indirectly measuring the temperature of the wire end and the pendant droplets. The time series is subsequently generated as the mean value over the pixel intensity of every infrared snapshot. Finally, we employ methods of nonlinear time series analysis to reconstruct the phase space from the observed variable and test it against determinism and stati...

  10. Dynamic Model of Contact Interface between Stator and Rotor

    Directory of Open Access Journals (Sweden)

    ZengHui Zhao

    2013-01-01

    Full Text Available Based on the equivalent principle, a linear spring contact model was established for the friction layer between stator and rotor. Different contact conditions were described by a distance index δ. Detailed analysis of the nonlinear contact behavior especially the static and dynamic slipping was carried on using a space-time equation. A contact deflection angle was proposed to quantitatively express the influence of friction force on the output performance. A more precision simulation model was established based on the theoretical analysis, and influences of different preload pressures and elastic modulus Em of friction layer on output performance were analyzed. The results showed the simulation results had very good consistency with experimental results, and the model could well reflect the output characteristics of contact interface.

  11. Development of the Next Generation of Adaptive Interfaces

    Science.gov (United States)

    2015-03-01

    the user to constantly learn and understand what the system is doing, especially in dynamic environments like the Army’s. This research effort...the FPG are dynamically updated to show the operator any new threats or items of interest in 8 the new flight path. The intent for this graph is...devices. Invited Panel conducted at the IEEE Military Communications Conference, Orlando, FL; c2012 Hansberger JT. Keystroke level modeling for UAV

  12. Ultrafast studies of electron dynamics at metal-dielectric interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ge, Nien-Hui [Univ. of California, Berkeley, CA (United States)

    1998-10-01

    Femtosecond time- and angle-resolved two-photon photoemission spectroscopy has been used to study fundamental aspects of excited electron dynamics at metal-dielectric interfaces, including layer-by-layer evolution of electronic structure and two-dimensional electron localization. On bare Ag(111), the lifetimes of image states are dominated by their position with respect to the projected bulk band structure. The n = 2 state has a shorter lifetime than the n = 1 state due to degeneracy with the bulk conduction band. As the parallel momentum of the n = 1 image electron increases, the lifetime decreases. With decreasing temperatures, the n = 1 image electrons, with zero or nonzero parallel momentum, all become longer lived. Adsorption of one to three layers of n-heptane results in an approximately exponential increase in lifetime as a function of layer thickness. This results from the formation of a tunneling barrier through which the interfacial electrons must decay, consistent with the repulsive bulk electron affinity of n-alkanes. The lifetimes of the higher quantum states indicate that the presence of the monolayer significantly reduces coupling of the image states to the bulk band structure. These results are compared with predictions of a dielectric continuum model. The study of electron lateral motion shows that optical excitation creates interfacial electrons in quasifree states for motion parallel to the n-heptane/Ag(111) interface. These initially delocalized electrons decay into a localized state within a few hundred femtoseconds. The localized electrons then decay back to the metal by tunneling through the adlayer potential barrier. The localization time depends strongly on the electron's initial parallel momentum and exhibits a non-Arrhenius temperature dependence. The experimental findings are consistent with a 2-D self-trapping process in which electrons become localized by interacting with the topmost plane of the alkane layer. The energy

  13. Operator Performance Evaluation of Fault Management Interfaces for Next-Generation Spacecraft

    Science.gov (United States)

    Hayashi, Miwa; Ravinder, Ujwala; Beutter, Brent; McCann, Robert S.; Spirkovska, Lilly; Renema, Fritz

    2008-01-01

    In the cockpit of the NASA's next generation of spacecraft, most of vehicle commanding will be carried out via electronic interfaces instead of hard cockpit switches. Checklists will be also displayed and completed on electronic procedure viewers rather than from paper. Transitioning to electronic cockpit interfaces opens up opportunities for more automated assistance, including automated root-cause diagnosis capability. The paper reports an empirical study evaluating two potential concepts for fault management interfaces incorporating two different levels of automation. The operator performance benefits produced by automation were assessed. Also, some design recommendations for spacecraft fault management interfaces are discussed.

  14. Source Code Generator Based on Dynamic Frames

    Directory of Open Access Journals (Sweden)

    Danijel Radošević

    2011-06-01

    Full Text Available Normal 0 21 false false false HR X-NONE X-NONE MicrosoftInternetExplorer4 /* Style Definitions */ table.MsoNormalTable {mso-style-name:"Obična tablica"; mso-tstyle-rowband-size:0; mso-tstyle-colband-size:0; mso-style-noshow:yes; mso-style-priority:99; mso-style-qformat:yes; mso-style-parent:""; mso-padding-alt:0cm 5.4pt 0cm 5.4pt; mso-para-margin:0cm; mso-para-margin-bottom:.0001pt; mso-pagination:widow-orphan; font-size:11.0pt; font-family:"Calibri","sans-serif"; mso-ascii-font-family:Calibri; mso-ascii-theme-font:minor-latin; mso-fareast-font-family:"Times New Roman"; mso-fareast-theme-font:minor-fareast; mso-hansi-font-family:Calibri; mso-hansi-theme-font:minor-latin; mso-bidi-font-family:"Times New Roman"; mso-bidi-theme-font:minor-bidi;} This paper presents the model of source code generator based on dynamic frames. The model is named as the SCT model because if its three basic components: Specification (S, which describes the application characteristics, Configuration (C, which describes the rules for building applications, and Templates (T, which refer to application building blocks. The process of code generation dynamically creates XML frames containing all building elements (S, C ant T until final code is produced. This approach is compared to existing XVCL frames based model for source code generating. The SCT model is described by both XML syntax and the appropriate graphical elements. The SCT model is aimed to build complete applications, not just skeletons. The main advantages of the presented model are its textual and graphic description, a fully configurable generator, and the reduced overhead of the generated source code. The presented SCT model is shown on development of web application example in order to demonstrate its features and justify our design choices.

  15. Dynamic Braking System of a Tidal Generator: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Muljadi, Eduard; Wright, Alan; Gevorgian, Vahan; Donegan, James; Marnagh, Cian; McEntee, Jarlath

    2016-08-01

    Renewable energy generation has experienced significant cost reductions during the past decades, and it has become more accepted by the global population. In the beginning, wind generation dominated the development and deployment of renewable energy; however, during recent decades, photovoltaic (PV) generation has grown at a very significant pace due to the tremendous decrease in the cost of PV modules. The focus on renewable energy generation has now expanded to include new types with promising future applications, such as river and tidal generation. The input water flow to these types of resources is more predictable than wind or solar generation. The data used in this paper is representative of a typical river or tidal generator. The analysis is based on a generator with a power rating of 40 kW. The tidal generator under consideration is driven by two sets of helical turbines connected to each side of the generator located in between the turbines. The generator is operated in variable speed, and it is controlled to maximize the energy harvested as well as the operation of the turbine generator. The electrical system consists of a three-phase permanent magnet generator connected to a three-phase passive rectifier. The output of the rectifier is connected to a DC-DC converter to match the rectifier output to the DC bus voltage of the DC-AC inverter. The three-phase inverter is connected to the grid, and it is controlled to provide a good interface with the grid. One important aspect of river and tidal generation is the braking mechanism. In a tidal generator, the braking mechanism is important to avoid a runaway condition in case the connection to the grid is lost when there is a fault in the lines. A runaway condition may lead to an overspeed condition and cause extreme stresses on the turbine blade structure and eventual disintegration of the mechanical structure. In this paper, the concept of the dynamic braking system is developed and investigated for normal

  16. Dynamical Gap Generation in Topological Insulators

    CERN Document Server

    Cea, Paolo

    2016-01-01

    We developed a quantum field theoretical description for the surface states of three-dimensional topological insulators. Within the relativistic quantum field theory formulation, we investigated the dynamics of low-lying surface states in an applied transverse magnetic field. We argued that, by taking into account quantum fluctuations, in three-dimensional topological insulators there is dynamical generation of a gap by a rearrangement of the Dirac sea. By comparing with available experimental data we found that our theoretical results allowed a consistent and coherent description of the Landau level spectrum of the surface low-lying excitations. Finally, we showed that the recently detected zero-Hall plateau at the charge neutral point could be accounted for by chiral edge states residing at the magnetic domain boundaries between the top and bottom surfaces of the three-dimensional topological insulator.

  17. SLAM, a Mathematica interface for SUSY spectrum generators

    Energy Technology Data Exchange (ETDEWEB)

    Marquard, Peter [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Zerf, Nikolai [Alberta Univ., Edmonton, AB (Canada). Dept. of Physics

    2013-09-15

    We present and publish a Mathematica package, which can be used to automatically obtain any numerical MSSM input parameter from SUSY spectrum generators, which follow the SLHA standard, like SPheno, SOFTSUSY or Suspect. The package enables a very comfortable way of numerical evaluations within the MSSM using Mathematica. It implements easy to use predefined high scale and low scale scenarios like mSUGRA or m{sub h}{sup max} and if needed enables the user to directly specify the input required by the spectrum generators. In addition it supports an automatic saving and loading of SUSY spectra to and from a SQL data base, avoiding the rerun of a spectrum generator for a known spectrum.

  18. SLAM, a Mathematica interface for SUSY spectrum generators

    CERN Document Server

    Marquard, Peter

    2013-01-01

    We present and publish a Mathematica package, which can be used to automatically obtain any numerical MSSM input parameter from SUSY spectrum generators, which follow the SLHA standard, like Spheno, Softsusy or Suspect. The package enables a very comfortable way of numerical evaluations within the MSSM using Mathematica. It implements easy to use predefined high scale and low scale scenarios like mSUGRA or mh_max and if needed enables the user to directly specify the input required by the spectrum generators. In addition it supports an automatic saving and loading of SUSY spectra to and from a SQL data base, avoiding the rerun of a spectrum generator for a known spectrum.

  19. Nucleation and evolution of dynamic damage at Cu/Pb interfaces using molecular dynamics

    Science.gov (United States)

    Fensin, S. J.; Valone, S. M.; Cerreta, E. K.; Gray, G. T.; Shao, S.

    2017-01-01

    For ductile metals, the process of dynamic fracture occurs through nucleation, growth and coalescence of voids. For high purity single-phase metals, it has been observed by numerous investigators that voids tend to heterogeneously nucleate at grain boundaries and all grain boundaries are not equally susceptible to void nucleation. However, for materials of engineering significance, especially those with second phase particles, it is less clear if the type of bi-metal interface between the two phases will affect void nucleation and growth. To approach this problem in a systematic manner two bi-metal interfaces between Cu and Pb have been investigated: {111} and {100}. Qualitative and quantitative analysis of the collected data from molecular dynamics shock and spall simulations suggests that Pb becomes disordered during shock compression and is the preferred location for void nucleation under tension. Despite the interfaces being aligned with the spall plane (by design), they are not the preferred location for void nucleation irrespective of interface type.

  20. Inverted battery design as ion generator for interfacing with biosystems

    National Research Council Canada - National Science Library

    Chengwei Wang; Kun (kelvin) Fu; Jiaqi Dai; Steven D Lacey; Yonggang Yao; Glenn Pastel; Lisha Xu; Jianhua Zhang; Liangbing Hu

    2017-01-01

    ... with electrons at the cathode. Inspired by the fundamental electrochemistry of the lithium-ion battery, we envision a cell that can generate a current of ions instead of electrons, so that ions can be used for potential applications in biosystems...

  1. Slow dynamics of phospholipid monolayers at the air/water interface

    CERN Document Server

    Choi, Siyoung Q

    2009-01-01

    Phospholipid monolayers at the air-water interface serve as model systems for various biological interfaces, e.g. lung surfactant layers and outer leaflets of cell membranes. Although the dynamical (viscoelastic) properties of these interfaces may play a key role in stability, dynamics and function, the relatively weak rheological properties of most such monolayers have rendered their study difficult or impossible. A novel technique to measure the dynamical properties of fluid-fluid interfaces have developed accordingly. We microfabricate micron-scale ferromagnetic disks, place them on fluid-fluid interfaces, and use external electromagnets to exert torques upon them. By measuring the rotation that results from a known external torque, we compute the rotational drag, from which we deduce the rheological properties of the interface. Notably, our apparatus enable direct interfacial visualization while the probes are torqued. In this fluid dynamics video, we directly visualize dipalmitoylphosphatidylcholine(DPPC...

  2. Static and dynamic properties of curved vapour-liquid interfaces by massively parallel molecular dynamics simulation

    CERN Document Server

    Horsch, Martin T; Vrabec, Jadran; Glass, Colin W; Niethammer, Christoph; Bernreuther, Martin F; Müller, Erich A; Jackson, George

    2011-01-01

    Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted for cylindrical menisci separating vapour and liquid phases under confinement in planar nanopores. Regarding the emergence of nanodroplets during nucleation, a non-equilibrium phenomenon, both the non-steady dynamics of condensation processes and stationary quantities related to supersaturated vapours are considered. Results for the truncated and shifted Lennard-Jones fluid and for mixtures of quadrupolar fluids confirm the applicability of the capillarity approximation and the classical nucleation theory.

  3. Inverted battery design as ion generator for interfacing with biosystems

    Science.gov (United States)

    Wang, Chengwei; Fu, Kun (Kelvin); Dai, Jiaqi; Lacey, Steven D.; Yao, Yonggang; Pastel, Glenn; Xu, Lisha; Zhang, Jianhua; Hu, Liangbing

    2017-07-01

    In a lithium-ion battery, electrons are released from the anode and go through an external electronic circuit to power devices, while ions simultaneously transfer through internal ionic media to meet with electrons at the cathode. Inspired by the fundamental electrochemistry of the lithium-ion battery, we envision a cell that can generate a current of ions instead of electrons, so that ions can be used for potential applications in biosystems. Based on this concept, we report an `electron battery' configuration in which ions travel through an external circuit to interact with the intended biosystem whereas electrons are transported internally. As a proof-of-concept, we demonstrate the application of the electron battery by stimulating a monolayer of cultured cells, which fluoresces a calcium ion wave at a controlled ionic current. Electron batteries with the capability to generate a tunable ionic current could pave the way towards precise ion-system control in a broad range of biological applications.

  4. Learning generative models of molecular dynamics.

    Science.gov (United States)

    Razavian, Narges Sharif; Kamisetty, Hetunandan; Langmead, Christopher J

    2012-01-01

    We introduce three algorithms for learning generative models of molecular structures from molecular dynamics simulations. The first algorithm learns a Bayesian-optimal undirected probabilistic model over user-specified covariates (e.g., fluctuations, distances, angles, etc). L1 regularization is used to ensure sparse models and thus reduce the risk of over-fitting the data. The topology of the resulting model reveals important couplings between different parts of the protein, thus aiding in the analysis of molecular motions. The generative nature of the model makes it well-suited to making predictions about the global effects of local structural changes (e.g., the binding of an allosteric regulator). Additionally, the model can be used to sample new conformations. The second algorithm learns a time-varying graphical model where the topology and parameters change smoothly along the trajectory, revealing the conformational sub-states. The last algorithm learns a Markov Chain over undirected graphical models which can be used to study and simulate kinetics. We demonstrate our algorithms on multiple molecular dynamics trajectories.

  5. The dynamical Casimir effect generates entanglement

    Science.gov (United States)

    Felicetti, Simone; Sanz, Mikel; Lamata, Lucas; Romero, Guillermo; Johansson, Göran; Delsing, Per; Solano, Enrique

    2014-03-01

    The existence of vacuum fluctuations, i.e., the presence of virtual particles in empty space, represents one of the most distinctive results of quantum mechanics. It is also known, under the name of dynamical Casimir effect, that fast-oscillating boundary conditions can generate real excitations out of the vacuum fluctuations. Long-awaited, the first experimental demonstration of this phenomenon has been realized only recently, in the framework of superconducting circuits [C. M. Wilson et al. Nature 479, 376-379 (2011)]. In this contribution, we will discuss novel theoretical results, showing that the dynamical Casimir effect can be exploited to generate bipartite and multipartite entanglement among qubits. We will also present a superconducting circuit design which can feasibly implement the model considered with current technology. Our scheme is composed of a SQUID device side-coupled to two transmission line resonators, each one interacting with a superconducting qubit. Such proposal can be straightforwardly generalized to the multipartite case, and it can be scaled up to build strongly correlated cavity lattices for quantum simulation and quantum computation. The authors acknowledge support from Spanish MINECO FIS2012-36673-C03-02; UPV/EHU UFI 11/55;Basque Government IT472-10; SOLID, CCQED, PROMISCE and SCALEQIT EU projects.

  6. Radiolytic hydrogen generation at silicon carbide–water interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Schofield, Jennifer [School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Westlakes Science & Technology Park, Moor Row CA24 3HA (United Kingdom); Reiff, Sarah C. [Radiation Laboratory and Department of Physics, University of Notre Dame, Notre Dame, IN 46556 (United States); Pimblott, Simon M. [School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Westlakes Science & Technology Park, Moor Row CA24 3HA (United Kingdom); LaVerne, Jay A., E-mail: laverne.1@nd.edu [Radiation Laboratory and Department of Physics, University of Notre Dame, Notre Dame, IN 46556 (United States)

    2016-02-15

    While many of the proposed uses of SiC in the nuclear industry involve systems that are assumed to be dry, almost all materials have dissociated chemisorbed water associated with their surface, which can undergo chemistry in radiation fields. Silicon carbide α-phase and β-phase nanoparticles with water were irradiated with γ-rays and 5 MeV {sup 4}He ions followed by the determination of the production of molecular hydrogen, H{sub 2}, and characterization of changes in the particle surface. The yields of H{sub 2} from SiC–water slurries were always greater than expected from a simple mixture rule indicating that the presence of SiC was influencing the production of H{sub 2} from water, probably through an energy transfer from the solid to liquid phase. Although the increase in H{sub 2} yields was modest, a decrease in the water mass percentage led to an increase in H{sub 2} yields, especially for very low amounts of water. Surface analysis techniques included diffuse reflectance infrared Fourier transform spectroscopy (DRIFT), nitrogen absorption with the Brunauer – Emmett – Teller (BET) methodology for surface area determination, X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). Little change in the SiC surface was observed following radiolysis except for some conversion of β-phase SiC to the α-phase and the formation of SiO{sub 2} with He ion radiolysis. - Highlights: • SiC–water interfaces were irradiated with γ-rays and 5 MeV He ions. • Hydrogen production from SiC–water slurries was greater than that for pure water. • Raman spectroscopy shows conversion of the α-phase SiC to the β-phase. • He ion radiolysis resulted in the formation of SiO{sub 2} on the surface.

  7. Optical second harmonic generation phase measurement at interfaces of some organic layers with indium tin oxide

    Energy Technology Data Exchange (ETDEWEB)

    Ngah Demon, Siti Zulaikha [School of Materials Science, Japan Advanced Institute of Science and Technology, 923-1292 Ishikawa (Japan); Department of Physics, Centre of Defence Foundation Studies, National Defence University of Malaysia, 53 000 Kuala Lumpur (Malaysia); Miyauchi, Yoshihiro [Department of Applied Physics, School of Applied Sciences, National Defense Academy of Japan, 239-8686 Kanagawa (Japan); Mizutani, Goro, E-mail: mizutani@jaist.ac.jp [School of Materials Science, Japan Advanced Institute of Science and Technology, 923-1292 Ishikawa (Japan); Matsushima, Toshinori; Murata, Hideyuki [School of Materials Science, Japan Advanced Institute of Science and Technology, 923-1292 Ishikawa (Japan)

    2014-08-30

    Highlights: • SHG phase from the interfaces of ITO/CuPc and ITO/pentacene was observed. • Optical dispersion of the organic thin film was taken into account. • Phase shift from bare ITO was 140° for ITO/CuPc and 160° for ITO/pentacene. - Abstract: We observed phase shift in optical second harmonic generation (SHG) from interfaces of indium tin oxide (ITO)/copper phthalocyanine (CuPc) and ITO/pentacene. Phase correction due to Fresnel factors of the sample was taken into account. The phase of SHG electric field at the ITO/pentacene interface, ϕ{sub interface} with respect to the phase of SHG of bare substrate ITO was 160°, while the interface of ITO/CuPc had a phase of 140°.

  8. Inverted battery design as ion generator for interfacing with biosystems

    Science.gov (United States)

    Wang, Chengwei; Fu, Kun (Kelvin); Dai, Jiaqi; Lacey, Steven D.; Yao, Yonggang; Pastel, Glenn; Xu, Lisha; Zhang, Jianhua; Hu, Liangbing

    2017-01-01

    In a lithium-ion battery, electrons are released from the anode and go through an external electronic circuit to power devices, while ions simultaneously transfer through internal ionic media to meet with electrons at the cathode. Inspired by the fundamental electrochemistry of the lithium-ion battery, we envision a cell that can generate a current of ions instead of electrons, so that ions can be used for potential applications in biosystems. Based on this concept, we report an ‘electron battery’ configuration in which ions travel through an external circuit to interact with the intended biosystem whereas electrons are transported internally. As a proof-of-concept, we demonstrate the application of the electron battery by stimulating a monolayer of cultured cells, which fluoresces a calcium ion wave at a controlled ionic current. Electron batteries with the capability to generate a tunable ionic current could pave the way towards precise ion-system control in a broad range of biological applications. PMID:28737174

  9. Description of waste pretreatment and interfacing systems dynamic simulation model

    Energy Technology Data Exchange (ETDEWEB)

    Garbrick, D.J.; Zimmerman, B.D.

    1995-05-01

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage.

  10. Methods for Dynamic Analysis of Distribution Feeders with High Penetration of PV Generators

    Energy Technology Data Exchange (ETDEWEB)

    Nagarajan, Adarsh; Ayyanar, Raja

    2016-11-21

    An increase in the number of inverter-interfaced photovoltaic (PV) generators on existing distribution feeders affects the design, operation, and control of the distribution systems. Existing distribution system analysis tools are capable of supporting only snapshot and quasi-static analyses. Capturing the dynamic effects of PV generators during the variation in distribution system states is necessary when studying the effects of controller bandwidths, multiple voltage correction devices, and anti-islanding. This work explores the use of dynamic phasors and differential algebraic equations (DAE) for impact analysis of PV generators on the existing distribution feeders.

  11. A dynamic interface between ubiquitylation and cAMP signaling

    Directory of Open Access Journals (Sweden)

    Laura eRinaldi

    2015-09-01

    Full Text Available Phosphorylation waves drive the propagation of signals generated in response to hormones and growth factors in target cells. cAMP is an ancient second messenger implicated in key biological functions. In mammals, most of the effects elicited by cAMP are mediated by protein kinase A (PKA. Activation of the kinase by cAMP results in the phosphorylation of a variety of cellular substrates, leading to differentiation, proliferation, survival, metabolism. The identification of scaffold proteins, namely A-Kinase Anchor proteins (AKAPs, that localize PKA in specific cellular districts, provides critical cues for our understanding of the role played by cAMP in cell biology. Multivalent complexes are assembled by AKAPs and include signaling enzymes, mRNAs, adapter molecules, receptors and ion channels. A novel development derived from the molecular analysis of these complexes nucleated by AKAPs is represented by the presence of components of the ubiquitin proteasome system (UPS. More to it, the AKAP complex can be regulated by the UPS, eliciting relevant effects on downstream cAMP signals.This represents a novel, yet previously unpredicted interface between compartmentalized signaling and the UPS. We anticipate that impairment of these regulatory mechanisms could promote cell dysfunction and disease. Here, we will focus on the reciprocal regulation between cAMP signaling and UPS, and its relevance to human proliferative disorders.

  12. Controlled Dynamics of Interfaces in a Vibrated Granular Layer

    CERN Document Server

    Aranson, I S; Kwok, W; Karapetrov, G; Welp, U; Crabtree, G W; Vinokur, V M; Tsimring, L S

    1999-01-01

    We present experimental study of a topological excitation, {\\it interface}, in a vertically vibrated layer of granular material. We show that these interfaces, separating regions of granular material oscillation with opposite phases, can be shifted and controlled by a very small amount of an additional subharmonic signal, mixed with the harmonic driving signal. The speed and the direction of interface motion depends sensitively on the phase and the amplitude of the subharmonic driving.

  13. Molecular Dynamics of a Water-Lipid Bilayer Interface

    Science.gov (United States)

    Wilson, Michael A.; Pohorille, Andrew

    1994-01-01

    We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

  14. Presentation of dynamically overlapping auditory messages in user interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Papp, III, Albert Louis [Univ. of California, Davis, CA (United States)

    1997-09-01

    This dissertation describes a methodology and example implementation for the dynamic regulation of temporally overlapping auditory messages in computer-user interfaces. The regulation mechanism exists to schedule numerous overlapping auditory messages in such a way that each individual message remains perceptually distinct from all others. The method is based on the research conducted in the area of auditory scene analysis. While numerous applications have been engineered to present the user with temporally overlapped auditory output, they have generally been designed without any structured method of controlling the perceptual aspects of the sound. The method of scheduling temporally overlapping sounds has been extended to function in an environment where numerous applications can present sound independently of each other. The Centralized Audio Presentation System is a global regulation mechanism that controls all audio output requests made from all currently running applications. The notion of multimodal objects is explored in this system as well. Each audio request that represents a particular message can include numerous auditory representations, such as musical motives and voice. The Presentation System scheduling algorithm selects the best representation according to the current global auditory system state, and presents it to the user within the request constraints of priority and maximum acceptable latency. The perceptual conflicts between temporally overlapping audio messages are examined in depth through the Computational Auditory Scene Synthesizer. At the heart of this system is a heuristic-based auditory scene synthesis scheduling method. Different schedules of overlapped sounds are evaluated and assigned penalty scores. High scores represent presentations that include perceptual conflicts between over-lapping sounds. Low scores indicate fewer and less serious conflicts. A user study was conducted to validate that the perceptual difficulties predicted by

  15. Molecular Dynamics of a Water-Lipid Bilayer Interface

    Science.gov (United States)

    Wilson, Michael A.; Pohorille, Andrew

    1994-01-01

    We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

  16. Interface

    DEFF Research Database (Denmark)

    Computerens interface eller grænseflade har spredt sig overalt. Mobiltelefoner, spilkonsoller, pc'er og storskærme indeholder computere – men computere indbygges også i tøj og andre hverdagslige genstande, så vi konstant har adgang til digitale data. Interface retter fokus mod, hvordan den digita...

  17. Rupture dynamics along bimaterial interfaces: a parametric study of the shear-normal traction coupling

    Science.gov (United States)

    Scala, Antonio; Festa, Gaetano; Vilotte, Jean-Pierre

    2017-01-01

    Earthquake ruptures often develop along faults separating materials with dissimilar elastic properties. Due to the broken symmetry, the propagation of the rupture along the bimaterial interface is driven by the coupling between interfacial sliding and normal traction perturbations. We numerically investigate in-plane rupture growth along a planar interface, under slip weakening friction, separating two dissimilar isotropic linearly elastic half-spaces, and we perform a parametric study of the classical Prakash-Clifton regularisation, for different material contrasts. In particular the mesh-dependence and the regularisation-dependence of the numerical solutions are analysed in this parameter space. When the regularisation involves a slip-rate dependent relaxation time, a characteristic sliding distance is identified below which numerical solutions no longer depend on the regularisation parameter, i.e. they are physically well-posed solutions. Such regularisation provides an adaptive high-frequency filter of the slip-induced normal traction perturbations, following the dynamic shrinking of the dissipation zone during the acceleration phase. In contrast, a regularisation involving a constant relaxation time leads to numerical solutions that always depend on the regularisation parameter since it fails in adapting to the shrinking of the process zone. Dynamic regularisation is further investigated using a non-local regularisation based on a relaxation time that depends on the dynamic length of the dissipation zone. Such reformulation is shown to provide similar results as the dynamic time scale regularisation proposed by Prakash-Clifton when the slip rate is replaced by the maximum slip rate along the sliding interface. This leads to the identification of a dissipative length scale associated with the coupling between interfacial sliding and normal traction perturbations, together with a scaling law between the maximum slip rate and the dynamic size of the process zone

  18. Dynamic covalent chemistry of bisimines at the solid/liquid interface monitored by scanning tunnelling microscopy

    Science.gov (United States)

    Ciesielski, Artur; El Garah, Mohamed; Haar, Sébastien; Kovaříček, Petr; Lehn, Jean-Marie; Samorì, Paolo

    2014-11-01

    Dynamic covalent chemistry relies on the formation of reversible covalent bonds under thermodynamic control to generate dynamic combinatorial libraries. It provides access to numerous types of complex functional architectures, and thereby targets several technologically relevant applications, such as in drug discovery, (bio)sensing and dynamic materials. In liquid media it was proved that by taking advantage of the reversible nature of the bond formation it is possible to combine the error-correction capacity of supramolecular chemistry with the robustness of covalent bonding to generate adaptive systems. Here we show that double imine formation between 4-(hexadecyloxy)benzaldehyde and different α,ω-diamines as well as reversible bistransimination reactions can be achieved at the solid/liquid interface, as monitored on the submolecular scale by in situ scanning tunnelling microscopy imaging. Our modular approach enables the structurally controlled reversible incorporation of various molecular components to form sophisticated covalent architectures, which opens up perspectives towards responsive multicomponent two-dimensional materials and devices.

  19. Broad-Bandwidth Chiral Sum Frequency Generation Spectroscopy for Probing the Kinetics of Proteins at Interfaces.

    Science.gov (United States)

    Wang, Zhuguang; Fu, Li; Ma, Gang; Yan, Elsa C Y

    2015-10-27

    The kinetics of proteins at interfaces plays an important role in biological functions and inspires solutions to fundamental problems in biomedical sciences and engineering. Nonetheless, due to the lack of surface-specific and structural-sensitive biophysical techniques, it still remains challenging to probe protein kinetics in situ and in real time without the use of spectroscopic labels at interfaces. Broad-bandwidth chiral sum frequency generation (SFG) spectroscopy has been recently developed for protein kinetic studies at interfaces by tracking the chiral vibrational signals of proteins. In this article, we review our recent progress in kinetic studies of proteins at interfaces using broad-bandwidth chiral SFG spectroscopy. We illustrate the use of chiral SFG signals of protein side chains in the C-H stretch region to monitor self-assembly processes of proteins at interfaces. We also present the use of chiral SFG signals from the protein backbone in the N-H stretch region to probe the real-time kinetics of proton exchange between protein and water at interfaces. In addition, we demonstrate the applications of spectral features of chiral SFG that are typical of protein secondary structures in both the amide I and the N-H stretch regions for monitoring the kinetics of aggregation of amyloid proteins at membrane surfaces. These studies exhibit the power of broad-bandwidth chiral SFG to study protein kinetics at interfaces and the promise of this technique in research areas of surface science to address fundamental problems in biomedical and material sciences.

  20. Real-Time Extended Interface Automata for Software Testing Cases Generation

    Directory of Open Access Journals (Sweden)

    Shunkun Yang

    2014-01-01

    Full Text Available Testing and verification of the interface between software components are particularly important due to the large number of complex interactions, which requires the traditional modeling languages to overcome the existing shortcomings in the aspects of temporal information description and software testing input controlling. This paper presents the real-time extended interface automata (RTEIA which adds clearer and more detailed temporal information description by the application of time words. We also establish the input interface automaton for every input in order to solve the problems of input controlling and interface covering nimbly when applied in the software testing field. Detailed definitions of the RTEIA and the testing cases generation algorithm are provided in this paper. The feasibility and efficiency of this method have been verified in the testing of one real aircraft braking system.

  1. Interface

    DEFF Research Database (Denmark)

    Computerens interface eller grænseflade har spredt sig overalt. Mobiltelefoner, spilkonsoller, pc'er og storskærme indeholder computere – men computere indbygges også i tøj og andre hverdagslige genstande, så vi konstant har adgang til digitale data. Interface retter fokus mod, hvordan den digitale...... kunst og kultur skabes, spredes og opleves igennem interfaces. Forfatterne undersøger og diskuterer interfacets æstetik, ideologi og kultur – og analyserer aktuel interfacekunst på tværs af musik, kunst, litteratur og film. Bogen belyser interfacets oprindelse i den kolde krigs laboratorier og dets...

  2. The development of an intelligent interface to a computational fluid dynamics flow-solver code

    Science.gov (United States)

    Williams, Anthony D.

    1988-01-01

    Researchers at NASA Lewis are currently developing an 'intelligent' interface to aid in the development and use of large, computational fluid dynamics flow-solver codes for studying the internal fluid behavior of aerospace propulsion systems. This paper discusses the requirements, design, and implementation of an intelligent interface to Proteus, a general purpose, three-dimensional, Navier-Stokes flow solver. The interface is called PROTAIS to denote its introduction of artificial intelligence (AI) concepts to the Proteus code.

  3. Extending a User Interface Prototyping Tool with Automatic MISRA C Code Generation

    Directory of Open Access Journals (Sweden)

    Gioacchino Mauro

    2017-01-01

    Full Text Available We are concerned with systems, particularly safety-critical systems, that involve interaction between users and devices, such as the user interface of medical devices. We therefore developed a MISRA C code generator for formal models expressed in the PVSio-web prototyping toolkit. PVSio-web allows developers to rapidly generate realistic interactive prototypes for verifying usability and safety requirements in human-machine interfaces. The visual appearance of the prototypes is based on a picture of a physical device, and the behaviour of the prototype is defined by an executable formal model. Our approach transforms the PVSio-web prototyping tool into a model-based engineering toolkit that, starting from a formally verified user interface design model, will produce MISRA C code that can be compiled and linked into a final product. An initial validation of our tool is presented for the data entry system of an actual medical device.

  4. Molecular Dynamics of Peptide Folding at Aqueous Interfaces

    Science.gov (United States)

    Pohorille, Andrew; Chipot, Christophe; Chang, Sherwood (Technical Monitor)

    1997-01-01

    Even though most monomeric peptides are disordered in water they can adopt sequence-dependent, ordered structures, such as a-helices, at aqueous interfaces. This property is relevant to cellular signaling, membrane fusion, and the action of toxins and antibiotics. The mechanism of folding nonpolar peptides at the water-hexane interface was studied in the example of an 11-mer, of poly-L-leucine. Initially placed as a random coil on the water side of the interface, the peptide folded into an a-helix in 36 ns. Simultaneously, the peptide translocated into the hexane side of the interface. Folding was not sequential and involved a 3/10-helix as an intermediate. The folded peptide was either parallel to the interface or had its C-terminus exposed to water. An 11-mer, LQQLLQQLLQL, composed of leucine (L) and glutamine (G), was taken as a model amphiphilic peptide. It rapidly adopted an amphiphilic, disordered structure at the interface. Further folding proceeded through a series of amphiphilic intermediates.

  5. Low-temperature dynamics of kinks on Ising interfaces.

    Science.gov (United States)

    Karma, Alain; Lobkovsky, Alexander E

    2005-03-01

    The anisotropic motion of an interface driven by its intrinsic curvature or by an external field is investigated in the context of the kinetic Ising model in both two and three dimensions. We derive in two dimensions (2D) a continuum evolution equation for the density of kinks by a time-dependent and nonlocal mapping to the asymmetric exclusion process. Whereas kinks execute random walks biased by the external field and pile up vertically on the physical 2D lattice, they execute hard-core biased random walks on a transformed 1D lattice. Their density obeys a nonlinear diffusion equation which can be transformed into the standard expression for the interface velocity, v=M [ (gamma+gamma'') kappa+H] , where M , gamma+gamma", and kappa are the interface mobility, stiffness, and curvature, respectively. In 3D, we obtain the velocity of a curved interface near the 100 orientation from an analysis of the self-similar evolution of 2D shrinking terraces. We show that this velocity is consistent with the one predicted from the 3D tensorial generalization of the law for anisotropic curvature-driven motion. In this generalization, both the interface stiffness tensor and the curvature tensor are singular at the 100 orientation. However, their product, which determines the interface velocity, is smooth. In addition, we illustrate how this kink-based kinetic description provides a useful framework for studying more complex situations by modeling the effect of immobile dilute impurities.

  6. Molecular Dynamics of Peptide Folding at Aqueous Interfaces

    Science.gov (United States)

    Pohorille, Andrew; Chipot, Christophe; Chang, Sherwood (Technical Monitor)

    1997-01-01

    Even though most monomeric peptides are disordered in water they can adopt sequence-dependent, ordered structures, such as a-helices, at aqueous interfaces. This property is relevant to cellular signaling, membrane fusion, and the action of toxins and antibiotics. The mechanism of folding nonpolar peptides at the water-hexane interface was studied in the example of an 11-mer, of poly-L-leucine. Initially placed as a random coil on the water side of the interface, the peptide folded into an a-helix in 36 ns. Simultaneously, the peptide translocated into the hexane side of the interface. Folding was not sequential and involved a 3/10-helix as an intermediate. The folded peptide was either parallel to the interface or had its C-terminus exposed to water. An 11-mer, LQQLLQQLLQL, composed of leucine (L) and glutamine (G), was taken as a model amphiphilic peptide. It rapidly adopted an amphiphilic, disordered structure at the interface. Further folding proceeded through a series of amphiphilic intermediates.

  7. Influence of construction interfaces on dynamic characteristics of roller compacted concrete dams

    Institute of Scientific and Technical Information of China (English)

    顾冲时; 王少伟; 包腾飞

    2015-01-01

    To study the influence of construction interfaces on dynamic characteristics of roller compacted concrete dams (RCCDs), mechanical properties of construction interfaces are firstly analyzed. Then, the viscous-spring artificial boundary (VSAB) is adopted to simulate the radiation damping of their infinite foundations, and based on the Marc software, a simplified seismic motion input method is presented by the equivalent nodal loads. Finally, based on the practical engineering of a RCC gravity dam, effects of radiation damping and construction interfaces on the dynamic characteristics of dams are investigated in detail. Analysis results show that dynamic response of the RCC gravity dam significantly reduces about 25%when the radiation damping of infinite foundation is considered. Hot interfaces and the normal cold interfaces have little influence on the dynamic response of the RCC gravity dam. However, nonlinear fracture along the cold interfaces at the dam heel will occur under the designed earthquake if the cold interfaces are combined poorly. Therefore, to avoid the fractures along the construction interfaces under the potential super earthquakes, combination quality of the RCC layers should be significantly ensured.

  8. Elastic properties of surfactant monolayers at liquid-liquid interfaces: A molecular dynamics study

    DEFF Research Database (Denmark)

    Laradji, Mohamed; Mouritsen, Ole G.

    2000-01-01

    Using a simple molecular model based on the Lennard-Jones potential, we systematically study the elastic properties of liquid-liquid interfaces containing surfactant molecules by means of extensive and large-scale molecular dynamics simulations. The main elastic constants of the interface, corres...

  9. Oscillation theory for a pair of second order dynamic equations with a singular interface

    Directory of Open Access Journals (Sweden)

    Pallav Kumar Baruah

    2008-03-01

    Full Text Available In this paper we consider a pair of second order dynamic equations defined on the time scale $I = [a,c]cup [sigma(c,b]$. We impose matching interface conditions at the singular interface $c$. We prove a theorem regarding the relationship between the number of eigenvalues and zeros of the corresponding eigenfunctions.

  10. Impedance-Based Stability Analysis in Grid Interconnection Impact Study Owing to the Increased Adoption of Converter-Interfaced Generators

    Directory of Open Access Journals (Sweden)

    Youngho Cho

    2017-09-01

    Full Text Available This study investigates the emerging harmonic stability concerns to be addressed by grid planners in generation interconnection studies, owing to the increased adoption of renewable energy resources connected to the grid via power electronic converters. The wideband and high-frequency electromagnetic transient (EMT characteristics of these converter-interfaced generators (CIGs and their interaction with the grid impedance are not accurately captured in the typical dynamic studies conducted by grid planners. This paper thus identifies the desired components to be studied and subsequently develops a practical process for integrating a new CIG into a grid with the existing CIGs. The steps of this process are as follows: the impedance equation of a CIG using its control dynamics and an interface filter to the grid, for example, an LCL filter (inductor-capacitor-inductor type, is developed; an equivalent impedance model including the existing CIGs nearby and the grid observed from the point of common coupling are derived; the system stability for credible operating scenarios is assessed. Detailed EMT simulations validate the accuracy of the impedance models and stability assessment for various connection scenarios. By complementing the conventional EMT simulation studies, the proposed analytical approach enables grid planners to identify critical design parameters for seamlessly integrating a new CIG and ensuring the reliability of the grid.

  11. Electron Dynamics During High-Power, Short-Pulsed Laser Interactions with Solids and Interfaces

    Science.gov (United States)

    2016-06-28

    PAPER ALSO RECEIVED EXTERNAL MEDIA COVERENCE FROM SIGNAL MAGAZINE : http://www.afcea.org/content/?q=Article-scientists-harness- energy -heat Edited...AFRL-AFOSR-VA-TR-2016-0234 Electron Dynamics During High- Power , Short-Pulsed Laser Interactions with Solids and Interfaces Patrick Hopkins...Dynamics During High- Power , Short-Pulsed Laser Interactions with Solids and Interfaces 5a. CONTRACT NUMBER FA9550-13-1-0067 5b. GRANT NUMBER 5c

  12. Origin, fate and dynamics of macrophages at CNS interfaces

    Science.gov (United States)

    Goldmann, Tobias; Jordão, Marta Joana Costa; Wieghofer, Peter; Prutek, Fabiola; Hagemeyer, Nora; Frenzel, Kathrin; Staszewski, Ori; Kierdorf, Katrin; Amann, Lukas; Krueger, Martin; Locatelli, Giuseppe; Hochgarner, Hannah; Zeiser, Robert; Epelman, Slava; Geissmann, Frederic; Priller, Josef; Rossi, Fabio; Bechmann, Ingo; Kerschensteiner, Martin; Linnarsson, Sten; Jung, Steffen; Prinz, Marco

    2016-01-01

    Perivascular, meningeal and choroid plexus macrophages are non-parenchymal macrophages that mediate immune responses at brain boundaries. Although the origin of parenchymal microglia has recently been elucidated, much less is known about the precursors, the underlying transcriptional program and the dynamics of the other macrophages in the central nervous system (CNS). It has been assumed that they have a high turnover with blood-borne monocytes. However, large scale single-cell RNA-sequencing reveals a striking molecular overlap between perivascular macrophages and microglia but not monocytes. Using several fate mapping approaches and parabiosis we demonstrate that CNS macrophages arise from yolk sac precursors during embryonic development and remain a stable population. Notably, the generation of CNS macrophages relies on the transcription factor Pu.1 whereas myb, Batf3 and Nr4a1 are not required. Upon autoimmune inflammation, macrophages undergo extensive self-renewal by local proliferation. Our data provide challenging new insights into brains innate immune system. PMID:27135602

  13. Proteins at interfaces probed by chiral vibrational sum frequency generation spectroscopy.

    Science.gov (United States)

    Yan, Elsa C Y; Wang, Zhuguang; Fu, Li

    2015-02-19

    Characterizations of protein structures at interfaces are important in solving an array of fundamental and engineering problems, including understanding transmembrane signal transduction and molecular transport processes and development of biomaterials to meet the needs of biomedical and energy research. However, in situ and real-time characterization of protein secondary structures is challenging because it requires physical methods that are selective to both interface and secondary structures. Here, we summarize recent experimental developments in our laboratory of chiral vibrational sum frequency generation spectroscopy (SFG) for analyzing protein structures at interfaces. We showed that chiral SFG provides vibrational optical signatures of the peptide N-H stretch and amide I modes that can distinguish various protein secondary structures. Using these signatures, we further applied chiral SFG to probe orientations and folding kinetics of proteins at interfaces. Our results show that chiral SFG is a background-free, label-free, in situ, and real-time vibrational method for studying proteins at interfaces. This recent progress demonstrates the potential of chiral SFG in solving problems related to proteins and other chiral biopolymers at interfaces.

  14. Energy Partition During In-plane Dynamic Rupture on a Frictional Interface

    Science.gov (United States)

    Needleman, A.; Shi, Z.; Ben-Zion, Y.

    2007-12-01

    We study properties of dynamic ruptures and the partition of energy between radiation and dissipative mechanisms using two-dimensional in-plane calculations with the finite element method. The model consists of two identical isotropic elastic media separated by an interface governed by rate- and state-dependent friction. Rupture is initiated by gradually overstressing a localized nucleation zone. Our simulations with model parameters representative of Homalite-100 indicate that different values of parameters controlling the velocity dependence of friction, the strength excess parameter and the length of the nucleation zone, can lead to the following four rupture modes: supershear crack-like rupture, subshear crack-like rupture, subshear single pulse and supershear train of pulses. High initial shear stress and weak velocity dependence of friction favor crack-like ruptures, while the opposite conditions favor the pulse mode. The rupture mode can switch from a subshear single pulse to a supershear train of pulses when the width of the nucleation zone increases. The elastic strain energy released over the same propagation distance by the different rupture modes has the following order: supershear crack, subshear crack, supershear train of pulses and subshear single pulse. The same order applies also to the ratio of kinetic energy (radiation) to total change of elastic energy for the different rupture modes. Decreasing the dynamic coefficient of friction increases the fraction of stored energy that is converted to kinetic energy. In the current study we use model parameters representative of rocks instead of Homalite-100, by modeling recent results of Kilgore et al. (2007) who measured and estimated various energy components in laboratory friction experiments with granite. We are also incorporating into the code ingredients that will allow us to study rupture properties and energy partition for cases with a bimaterial interface and dynamic generation of plastic strain

  15. A web based Radiation Oncology Dose Manager with a rich User Interface developed using AJAX, ruby, dynamic XHTML and the new Yahoo/EXT User Interface Library.

    Science.gov (United States)

    Vali, Faisal; Hong, Robert

    2007-10-11

    With the evolution of AJAX, ruby on rails, advanced dynamic XHTML technologies and the advent of powerful user interface libraries for javascript (EXT, Yahoo User Interface Library), developers now have the ability to provide truly rich interfaces within web browsers, with reasonable effort and without third-party plugins. We designed and developed an example of such a solution. The User Interface allows radiation oncology practices to intuitively manage different dose fractionation schemes by helping estimate total dose to irradiated organs.

  16. Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

    Science.gov (United States)

    Wilson, Michael A.; Pohorille, Andrew

    1991-01-01

    Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.

  17. Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

    Science.gov (United States)

    Wilson, Michael A.; Pohorille, Andrew

    1991-01-01

    Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.

  18. The interface dynamics of bicontinuous phase separating structure in a polymer blend

    Energy Technology Data Exchange (ETDEWEB)

    Saito, Haruko; Yoshinaga, Masahiro; Mihara, Takaaki; Jinnai, Hiroshi [Department of Macromolecular Science and Engineering, Kyoto Institute of Technology, Kyoto 606-8585 (Japan); Nishi, Toshio, E-mail: n08a0001@kit.ac.j [World Premier International, Advanced Institute for Materials Research, Tohoku University, Katahira, Sendai 980-8577 (Japan)

    2009-08-01

    The time evolution of the phase separating pattern during the spinodal decomposition (SD) of a specimen was observed at the same volume of the specimen using X-ray computerized microtomography (X-ray CT). A careful examination of time-dependent three-dimensional (3D) images revealed that bridge-like domains played an important role in the phase separation dynamics. In the course of the SD, some bridge-like domains became thicker, while the others became thinner. It was found that the pressure difference across the interface, which is quantified through the mean curvature of the interface, influences such interface dynamics.

  19. Molecular dynamics reveal a novel kinase-substrate interface that regulates protein translation.

    Science.gov (United States)

    Liu, Ming S; Wang, Die; Morimoto, Hiroyuki; Yim, Howard C H; Irving, Aaron T; Williams, Bryan R G; Sadler, Anthony J

    2014-12-01

    A key control point in gene expression is the initiation of protein translation, with a universal stress response being constituted by inhibitory phosphorylation of the eukaryotic initiation factor 2α (eIF2α). In humans, four kinases sense diverse physiological stresses to regulate eIF2α to control cell differentiation, adaptation, and survival. Here we develop a computational molecular model of eIF2α and one of its kinases, the protein kinase R, to simulate the dynamics of their interaction. Predictions generated by coarse-grained dynamics simulations suggest a novel mode of action. Experimentation substantiates these predictions, identifying a previously unrecognized interface in the protein complex, which is constituted by dynamic residues in both eIF2α and its kinases that are crucial to regulate protein translation. These findings call for a reinterpretation of the current mechanism of action of the eIF2α kinases and demonstrate the value of conducting computational analysis to evaluate protein function. © The Author (2014). Published by Oxford University Press on behalf of Journal of Molecular Cell Biology, IBCB, SIBS, CAS. All rights reserved.

  20. Femtosecond Hydrogen Bond Dynamics of Bulk-like and Bound Water at Positively and Negatively Charged Lipid Interfaces Revealed by 2D HD-VSFG Spectroscopy.

    Science.gov (United States)

    Singh, Prashant Chandra; Inoue, Ken-Ichi; Nihonyanagi, Satoshi; Yamaguchi, Shoichi; Tahara, Tahei

    2016-08-26

    Interfacial water in the vicinity of lipids plays an important role in many biological processes, such as drug delivery, ion transportation, and lipid fusion. Hence, molecular-level elucidation of the properties of water at lipid interfaces is of the utmost importance. We report the two-dimensional heterodyne-detected vibrational sum frequency generation (2D HD-VSFG) study of the OH stretch of HOD at charged lipid interfaces, which shows that the hydrogen bond dynamics of interfacial water differ drastically, depending on the lipids. The data indicate that the spectral diffusion of the OH stretch at a positively charged lipid interface is dominated by the ultrafast (dynamics, while the dynamics at a negatively charged lipid interface exhibit sub-picosecond dynamics almost exclusively, implying that fast hydrogen bond fluctuation is prohibited. These results reveal that the ultrafast hydrogen bond dynamics at the positively charged lipid-water interface are attributable to the bulk-like property of interfacial water, whereas the slow dynamics at the negatively charged lipid interface are due to bound water, which is hydrogen-bonded to the hydrophilic head group.

  1. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations

    CERN Document Server

    Kessler, Jan; Spura, Thomas; Karhan, Kristof; Partovi-Azar, Pouya; Hassanali, Ali A; Kühne, Thomas D

    2015-01-01

    The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.

  2. Stability of networks with distributed generation and power converter interfaces: final report

    Energy Technology Data Exchange (ETDEWEB)

    Rasolonjanahary, J.L.; Banks, R.; Clare, J.; Asher, G.; Bozhko, S. [Nottingham Univ. (United Kingdom)

    2004-07-01

    This report summarises the results of a project developing and applying software for establishing control regimes to ensure stability and power quality of a distributed utility grid taking into account the requirements of power converter controlled units and assessing the extra control freedom of power converter interfaces. Control methods for single generation systems are described and assessed covering dual rate control, multivariable based control via feedback linearization, and compensated generator control. Multiple generator converter systems are examined, and simulation software, system parameters, and converter control design are discussed in appendices.

  3. Dynamics of crack penetration vs. branching at a weak interface: An experimental study

    Science.gov (United States)

    Sundaram, Balamurugan M.; Tippur, Hareesh V.

    2016-11-01

    In this paper, the dynamic crack-interface interactions and the related mechanics of crack penetration vs. branching at a weak interface are studied experimentally. The interface is oriented perpendicular to the incoming mode-I crack in an otherwise homogeneous bilayer. The focus of this investigation is on the effect of interface location and the associated crack-tip parameters within the bilayer on the mechanics of the ensuing fracture behavior based on the optical methodologies laid down in Ref. Sundaram and Tippur (2016). Time-resolved optical measurement of crack-tip deformations, velocity and stress intensity factor histories in different bilayer configurations is performed using Digital Gradient Sensing (DGS) technique in conjunction with high-speed photography. The results show that the crack path selection at the interface and subsequently the second layer are greatly affected by the location of the interface within the geometry. Using optically measured fracture parameters, the mechanics of crack penetration and branching are explained. Counter to the intuition, a dynamically growing mode-I approaching a weak interface at a lower velocity and stress intensity factor penetrates the interface whereas a higher velocity and stress intensity factor counterpart gets trapped by the interface producing branched daughter cracks until they kink out into the next layer. An interesting empirical observation based on measured crack-tip parameters for crack penetration and branching is also made.

  4. Ab initio study on the dynamics of furfural at the liquid-solid interfaces

    Science.gov (United States)

    Dang, Hongli; Xue, Wenhua; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2013-03-01

    Catalytic biomass conversion sometimes occurs at the liquid-solid interfaces. We report ab initio molecular dynamics simulations at finite temperatures for the catalytic reactions involving furfural at the water-Pd and water-Cu interfaces. We found that, during the dynamic process, the furan ring of furfural prefers to be parallel to the Pd surface and the aldehyde group tends to be away from the Pd surface. On the other hand, at the water-Cu(111) interface, furfural prefers to be tilted to the Cu surface while the aldehyde group is bonded to the surface. In both cases, interaction of liquid water and furfural is identified. The difference of dynamic process of furfural at the two interfaces suggests different catalytic reaction mechanisms for the conversion of furfural, consistent with the experimental investigations. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSED's and NERSC's supercomputers

  5. Automatic dynamic mask extraction for PIV images containing an unsteady interface, bubbles, and a moving structure

    Science.gov (United States)

    Dussol, David; Druault, Philippe; Mallat, Bachar; Delacroix, Sylvain; Germain, Grégory

    2016-07-01

    When performing Particle Image Velocimetry (PIV) measurements in complex fluid flows with moving interfaces and a two-phase flow, it is necessary to develop a mask to remove non-physical measurements. This is the case when studying, for example, the complex bubble sweep-down phenomenon observed in oceanographic research vessels. Indeed, in such a configuration, the presence of an unsteady free surface, of a solid-liquid interface and of bubbles in the PIV frame, leads to generate numerous laser reflections and therefore spurious velocity vectors. In this note, an image masking process is developed to successively identify the boundaries of the ship and the free surface interface. As the presence of the solid hull surface induces laser reflections, the hull edge contours are simply detected in the first PIV frame and dynamically estimated for consecutive ones. As for the unsteady surface determination, a specific process is implemented like the following: i) the edge detection of the gradient magnitude in the PIV frame, ii) the extraction of the particles by filtering high-intensity large areas related to the bubbles and/or hull reflections, iii) the extraction of the rough region containing these particles and their reflections, iv) the removal of these reflections. The unsteady surface is finally obtained with a fifth-order polynomial interpolation. The resulted free surface is successfully validated from the Fourier analysis and by visualizing selected PIV images containing numerous spurious high intensity areas. This paper demonstrates how this data analysis process leads to PIV images database without reflections and an automatic detection of both the free surface and the rigid body. An application of this new mask is finally detailed, allowing a preliminary analysis of the hydrodynamic flow.

  6. Evaluation of the user interface simplicity in the modern generation of mechanical ventilators.

    Science.gov (United States)

    Uzawa, Yoshihiro; Yamada, Yoshitsugu; Suzukawa, Masayuki

    2008-03-01

    We designed this study to evaluate the simplicity of the user interface in modern-generation mechanical ventilators. We hypothesized that different designs in the user interface could result in different rates of operational failures. A laboratory in a tertiary teaching hospital. Crossover design. Twenty-one medical resident physicians who did not possess operating experience with any of the selected ventilators. Four modern mechanical ventilators were selected: Dräger Evita XL, Maquet Servo-i, Newport e500, and Puritan Bennett 840. Each subject was requested to perform 8 tasks on each ventilator. Two objective variables (the number of successfully completed tasks without operational failures and the operational time) and the overall subjective rating of the ease of use, measured with a 100-mm visual analog scale were recorded. The total percentage of operational failures made for all subjects, for all tasks, was 23%. There were significant differences in the rates of operational failures and operational time among the 4 ventilators. Subjects made more operational failures in setting up the ventilators and in making ventilator-setting changes than in reacting to alarms. The subjective feeling of the ease of use was also significantly different among the ventilators. The design of the user interface is relevant to the occurrence of operational failures. Our data indicate that ventilator designers could optimize the user-interface design to reduce the operational failures; therefore, basic user interface should be standardized among the clinically used mechanical ventilators.

  7. Imaging Dynamic Collision and Oxidation of Single Silver Nanoparticles at the Electrode/Solution Interface.

    Science.gov (United States)

    Hao, Rui; Fan, Yunshan; Zhang, Bo

    2017-09-06

    The electrochemical interface is an ultrathin interfacial region between the electrode surface and the electrolyte solution and is often characterized by numerous dynamic processes, such as solvation and desolvation, heterogeneous electron transfer, molecular adsorption and desorption, diffusion, and surface rearrangement. Many of these processes are driven and modulated by the presence of a large interfacial potential gradient. The study and better understanding of the electrochemical interface is important for designing better electrochemical systems where their applications may include batteries, fuel cells, electrocatalytic water splitting, corrosion protection, and electroplating. This, however, has proved to be a challenging analytical task due to the ultracompact and dynamic evolving nature of the electrochemical interface. Here, we describe the use of an electrochemical nanocell to image the dynamic collision and oxidation process of single silver nanoparticles at the surface of a platinum nanoelectrode. A nanocell is prepared by depositing a platinum nanoparticle at the tip of a quartz nanopipette forming a bipolar nanoelectrode. The compact size of the nanocell confines the motion of the silver nanoparticle in a 1-D space. The highly dynamic process of nanoparticle collision and oxidation is imaged by single-particle fluorescence microscopy. Our results demonstrate that silver nanoparticle collision and oxidation is highly dynamic and likely controlled by a strong electrostatic effect at the electrode/solution interface. We believe that the use of a platinum nanocell and single molecule/nanoparticle fluorescence microscopy can be extended to other systems to yield highly dynamic information about the electrochemical interface.

  8. Towards emotion modeling based on gaze dynamics in generic interfaces

    DEFF Research Database (Denmark)

    Vester-Christensen, Martin; Leimberg, Denis; Ersbøll, Bjarne Kjær

    2005-01-01

    Gaze detection can be a useful ingredient in generic human computer interfaces if current technical barriers are overcome. We discuss the feasibility of concurrent posture and eye-tracking in the context of single (low cost) camera imagery. The ingredients in the approach are posture and eye regi...... extraction based on active appearance modeling and eye tracking using a new fast and robust heuristic. The eye tracker is shown to perform well for low resolution image segments, hence, making it feasible to estimate gaze using a single generic camera.......Gaze detection can be a useful ingredient in generic human computer interfaces if current technical barriers are overcome. We discuss the feasibility of concurrent posture and eye-tracking in the context of single (low cost) camera imagery. The ingredients in the approach are posture and eye region...

  9. Towards emotion modeling based on gaze dynamics in generic interfaces

    DEFF Research Database (Denmark)

    Vester-Christensen, Martin; Leimberg, Denis; Ersbøll, Bjarne Kjær

    2005-01-01

    Gaze detection can be a useful ingredient in generic human computer interfaces if current technical barriers are overcome. We discuss the feasibility of concurrent posture and eye-tracking in the context of single (low cost) camera imagery. The ingredients in the approach are posture and eye regi...... extraction based on active appearance modeling and eye tracking using a new fast and robust heuristic. The eye tracker is shown to perform well for low resolution image segments, hence, making it feasible to estimate gaze using a single generic camera.......Gaze detection can be a useful ingredient in generic human computer interfaces if current technical barriers are overcome. We discuss the feasibility of concurrent posture and eye-tracking in the context of single (low cost) camera imagery. The ingredients in the approach are posture and eye region...

  10. General framework for adsorption processes on dynamic interfaces

    Science.gov (United States)

    Schmuck, Markus; Kalliadasis, Serafim

    2016-03-01

    We propose a novel and general variational framework modelling particle adsorption mechanisms on evolving immiscible fluid interfaces. A by-product of our thermodynamic approach is that we systematically obtain analytic adsorption isotherms for given equilibrium interfacial geometries. We validate computationally our mathematical methodology by demonstrating the fundamental properties of decreasing interfacial free energies by increasing interfacial particle densities and of decreasing surface pressure with increasing surface area.

  11. Generating native user interfaces for multiple devices by means of model transformation

    Institute of Scientific and Technical Information of China (English)

    Ignacio MARIN; Francisco ORTIN; German PEDROSA; Javier RODRIGUEZ

    2015-01-01

    In the last years, the types of devices used to access information systems have notably increased using different operating systems, screen sizes, interaction mechanisms, and software features. This device fragmentation is an important issue to tackle when developing native mobile service front-end applications. To address this issue, we propose the generation of native user interfaces (UIs) by means of model transformations, following the model-based user interface (MBUI) paradigm. The resulting MBUI framework, called LIZARD, generates applications for multiple target platforms. LIZARD allows the defi nition of applications at a high level of abstraction, and applies model transformations to generate the target native UI considering the specifi c features of target platforms. The generated applications follow the UI design guidelines and the architectural and design patterns specifi ed by the corresponding operating system manufacturer. The objective is not to generate generic applications following the lowest-common-denominator approach, but to follow the particular guidelines specifi ed for each target device. We present an example application modeled in LIZARD, generating different UIs for Windows Phone and two types of Android devices (smartphones and tablets).

  12. interfaces

    Directory of Open Access Journals (Sweden)

    Dipayan Sanyal

    2005-01-01

    macroscopic conservation equations with an order parameter which can account for the solid, liquid, and the mushy zones with the help of a phase function defined on the basis of the liquid fraction, the Gibbs relation, and the phase diagram with local approximations. Using the above formalism for alloy solidification, the width of the diffuse interface (mushy zone was computed rather accurately for iron-carbon and ammonium chloride-water binary alloys and validated against experimental data from literature.

  13. Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin.

    Directory of Open Access Journals (Sweden)

    Julian E Fuchs

    Full Text Available Biomolecular recognition is crucial in cellular signal transduction. Signaling is mediated through molecular interactions at protein-protein interfaces. Still, specificity and promiscuity of protein-protein interfaces cannot be explained using simplistic static binding models. Our study rationalizes specificity of the prototypic protein-protein interface between thrombin and its peptide substrates relying solely on binding site dynamics derived from molecular dynamics simulations. We find conformational selection and thus dynamic contributions to be a key player in biomolecular recognition. Arising entropic contributions complement chemical intuition primarily reflecting enthalpic interaction patterns. The paradigm "dynamics govern specificity" might provide direct guidance for the identification of specific anchor points in biomolecular recognition processes and structure-based drug design.

  14. Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin.

    Science.gov (United States)

    Fuchs, Julian E; Huber, Roland G; Waldner, Birgit J; Kahler, Ursula; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R

    2015-01-01

    Biomolecular recognition is crucial in cellular signal transduction. Signaling is mediated through molecular interactions at protein-protein interfaces. Still, specificity and promiscuity of protein-protein interfaces cannot be explained using simplistic static binding models. Our study rationalizes specificity of the prototypic protein-protein interface between thrombin and its peptide substrates relying solely on binding site dynamics derived from molecular dynamics simulations. We find conformational selection and thus dynamic contributions to be a key player in biomolecular recognition. Arising entropic contributions complement chemical intuition primarily reflecting enthalpic interaction patterns. The paradigm "dynamics govern specificity" might provide direct guidance for the identification of specific anchor points in biomolecular recognition processes and structure-based drug design.

  15. Towards automatically generating graphical user interfaces from openEHR archetypes.

    Science.gov (United States)

    Schuler, Thilo; Garde, Sebastian; Heard, Sam; Beale, Thomas

    2006-01-01

    One of the main challenges in the field of Electronic Health Records (EHRs) is semantic interoperability. To utilise the full potential of interoperable EHR systems they have to be accepted by their users, the health care providers. Good Graphical User Interfaces (GUIs) that support customisation and data validation play a decisive role for user acceptance and data quality. This study investigates the use of openEHR archetypes to automatically generate coherent, customizable, data-validating GUIs. Using the Mozilla XML User Interface Language (XUL) a series of prototypes has been developed. The results show that the automatic generation of GUIs from openEHR archetypes is feasible in principle. Although XUL revealed some problems, the advantages of XML-based GUI languages are evident.

  16. Microstructure and velocity of field-driven Ising interfaces moving under a soft stochastic dynamic.

    Science.gov (United States)

    Rikvold, Per Arne; Kolesik, M

    2003-06-01

    We present theoretical and dynamic Monte Carlo simulation results for the mobility and microscopic structure of (1+1)-dimensional Ising interfaces moving far from equilibrium in an applied field under a single-spin-flip "soft" stochastic dynamic. The soft dynamic is characterized by the property that the effects of changes in field energy and interaction energy factorize in the transition rate, in contrast to the nonfactorizing nature of the traditional Glauber and Metropolis rates "hard" dynamics). This work extends our previous studies of the Ising model with a hard dynamic and the unrestricted solid-on-solid (SOS) model with soft and hard dynamics. [P. A. Rikvold and M. Kolesik, J. Stat. Phys. 100, 377 (2000); J. Phys. A 35, L117 (2002); Phys. Rev. E 66, 066116 (2002).] The Ising model with soft dynamics is found to have closely similar properties to the SOS model with the same dynamic. In particular, the local interface width does not diverge with increasing field as it does for hard dynamics. The skewness of the interface at nonzero field is very weak and has the opposite sign of that obtained with hard dynamics.

  17. Adaptive Control and Multi-agent Interface for Infotelecommunication Systems of New Generation

    OpenAIRE

    Timofeev, Adil

    2004-01-01

    Problems for intellectualisation for man-machine interface and methods of self-organization for network control in multi-agent infotelecommunication systems have been discussed. Architecture and principles for construction of network and neural agents for telecommunication systems of new generation have been suggested. Methods for adaptive and multi-agent routing for information flows by requests of external agents- users of global telecommunication systems and computer network...

  18. Dynamic Reverse Code Generation for Backward Execution

    DEFF Research Database (Denmark)

    Lee, Jooyong

    2007-01-01

    . In this paper, we present a method to generate reverse code, so that backtracking can be performed by executing reverse code. The novelty of our work is that we generate reverse code on-the-fly, while running a debugger, which makes it possible to apply the method even to debugging multi-threaded programs....

  19. Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water-titanium oxide interfaces.

    Science.gov (United States)

    He, Guangzhi; Pan, Gang; Zhang, Meiyi

    2013-09-01

    The surface-associated structures and growth modes of perfluorooctane sulfonate (PFOS) at water-rutile TiO2 interfaces were defined by molecular dynamics (MD) simulations. The results showed that a compact PFOS layer was generated at the rutile surfaces, and the assembling structures and dynamic profiles were crystal-face-dependent. PFOS molecules were attached to the (110) and (001) surfaces mainly by the sulfonate headgroups. A well-defined monolayer was formed on the (110) surface with the perfluorinated alkyl chains nearly perpendicular to the substrate, whereas the C-F chains were inclined at an angle (30-75°) and formed a hemicylinder-like configuration on the (001) surface. On the other hand, the perfluorinated amphiphiles interacted with the (100) plane through both the sulfonate headgroups (relatively strong electrostatic attraction) and the C-F tailgroups (weak van der Waals forces) and yielded an irregular assembling pattern. Water molecules were mostly concentrated more than 17.0 Å away from the solid surfaces and formed a continuous solvent layer, suggesting the super hydrophobicity of perfluorinated alkyl chains. A counterion-bridging mechanism suggested in surfactant adsorption was observed at the molecular scale, where the sulfonate headgroups were linked together by the potassium ions at the surfaces and caused the formation of surface aggregates.

  20. Dynamic impedance model of the skin-electrode interface for transcutaneous electrical stimulation.

    Directory of Open Access Journals (Sweden)

    José Luis Vargas Luna

    Full Text Available Transcutaneous electrical stimulation can depolarize nerve or muscle cells applying impulses through electrodes attached on the skin. For these applications, the electrode-skin impedance is an important factor which influences effectiveness. Various models describe the interface using constant or current-depending resistive-capacitive equivalent circuit. Here, we develop a dynamic impedance model valid for a wide range stimulation intensities. The model considers electroporation and charge-dependent effects to describe the impedance variation, which allows to describe high-charge pulses. The parameters were adjusted based on rectangular, biphasic stimulation pulses generated by a stimulator, providing optionally current or voltage-controlled impulses, and applied through electrodes of different sizes. Both control methods deliver a different electrical field to the tissue, which is constant throughout the impulse duration for current-controlled mode or have a very current peak for voltage-controlled. The results show a predominant dependence in the current intensity in the case of both stimulation techniques that allows to keep a simple model. A verification simulation using the proposed dynamic model shows coefficient of determination of around 0.99 in both stimulation types. The presented method for fitting electrode-skin impedance can be simple extended to other stimulation waveforms and electrode configuration. Therefore, it can be embedded in optimization algorithms for designing electrical stimulation applications even for pulses with high charges and high current spikes.

  1. Dynamic Investigation of Interface Stress on Below-Knee Residual Limb in a Prosthetic Socket

    Institute of Scientific and Technical Information of China (English)

    贾晓红; 张明; 王人成; 金德闻

    2004-01-01

    The dynamic effects of inertial loads on the interface stresses between a residual limb and the trans-tibial prosthetic socket were investigated. A 3-D nonlinear finite element model, based on the actual geometry of the residual limb, including internal bones and socket liner, was developed to study the mechanical interaction between the socket and the residual limb during walking. To simulate the friction/slip boundary conditions between the skin and liner, automated surface-to-surface contact was used. The results show that interface pressure and shear stress have a similar double-peaked waveform shape in the stance phase. The average difference in interface stresses between the cases with and without consideration of inertial forces is 8.4% in the stance phase and 20.1% in the swing phase. The results suggest that the dynamic effects of inertial loads on interface stress distribution during walking must be considered in prosthetic socket design.

  2. Mechanical Strength of Silicon/Silicon Nitride Interfaces: A Molecular-Dynamics Study

    Science.gov (United States)

    Bachlechner, Martina E.; Knudsen, Steven R.; Schiffbauer, Jarrod E.; Wang, Ye; Zhang, Jennifer; Korakakis, Dimitris

    2004-03-01

    Molecular-dynamics simulations are performed on parallel computers to investigate failure mechanisms of the crystalline Si(111)/Si_3N_4(0001) interface as strain is applied parallel to the interface. Comparisons between different rates of strain and temperatures were studied. Increased temperatures were found to have an adverse effect on the mechanical strength of the material, and increased rates of strain caused the system to fail later than those that were stretched more slowly.

  3. The Silicon / Silicon Nitride Interface and Fracture in Si: Molecular Dynamics Simulations

    Science.gov (United States)

    Bachlechner, Martina E.; Kalia, Rajiv K.; Vashishta, Priya; Ebbsjö, Ingvar

    1997-03-01

    The interface structure of a Si_3N_4(0001) film on a Si(111) substrate is studied using the molecular dynamics (MD) method. Bulk Si is described by the Stillinger-Weber potential and Si_3N4 by a combination of two-body and three-body contributions. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si_3N4 and interface interactions in MD simulations, we determine structural correlations in the interfacial regions. Results for crack propagation in silicon will also be presented.

  4. Molecular Dynamics Studies of Structure and Functions of Water-Membrane Interfaces

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    A large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.

  5. i-PI: A Python interface for ab initio path integral molecular dynamics simulations

    CERN Document Server

    Ceriotti, Michele; Manolopoulos, David E

    2014-01-01

    Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high pressure water.

  6. Dynamics of non-spherical colloidal particles near and at oil-water interfaces

    Science.gov (United States)

    Wang, Anna; Dimiduk, Thomas G.; Fung, Jerome; Chaudhary, Kundan; Lewis, Jennifer A.; Razavi, Sepideh; Kretzschmar, Ilona; Manoharan, Vinothan N.

    2014-03-01

    Whereas much is known about how spherical colloidal particles interact with and at oil-water interfaces, not much is known about their non-spherical counterparts. The rotation of non-spherically symmetric particles adds extra degrees of freedom to how such particles interact with each other and the interface, so to study their three-dimensional dynamics we must first be able to image the rotation which has so far only been possible in viscous fluids or for particles with large aspect ratios. Here we track both the three-dimensional translation and the rotation of non-spherical colloidal particles at high speeds using the discrete dipole approximation in conjunction with digital holographic microscopy. We study the dynamics of such particles at an oil-water interface to determine interactions and dynamics prior to or after attachment. We aim to connect these measurements to the formation and stability of Pickering emulsions.

  7. Molecular Dynamics Studies of Structure and Functions of Water-Membrane Interfaces

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    A large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.

  8. Interface boundary conditions for dynamic magnetization and spin wave dynamics in a ferromagnetic layer with the interface Dzyaloshinskii-Moriya interaction

    Energy Technology Data Exchange (ETDEWEB)

    Kostylev, M. [School of Physics, M013, University of Western Australia, Crawley, Perth 6009, Western Australia (Australia)

    2014-06-21

    In this work, we derive the interface exchange boundary conditions for the classical linear dynamics of magnetization in ferromagnetic layers with the interface Dzyaloshinskii-Moriya interaction (IDMI). We show that IDMI leads to pinning of dynamic magnetization at the interface. An unusual peculiarity of the IDMI-based pinning is that its scales as the spin-wave wave number. We incorporate these boundary conditions into an existing numerical model for the dynamics of the Damon-Eshbach spin wave in ferromagnetic films. IDMI affects the dispersion and the frequency non-reciprocity of the travelling Damon-Eshbach spin wave. For a broad range of film thicknesses L and wave numbers, the results of the numerical simulations of the spin wave dispersion are in a good agreement with a simple analytical expression, which shows that the contribution of IDMI to the dispersion scales as 1/L, similarly to the effect of other types of interfacial anisotropy. Suggestions to experimentalists how to detect the presence of IDMI in a spin wave experiment are given.

  9. A comparison of molecular dynamics and diffuse interface model predictions of Lennard-Jones fluid evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Barbante, Paolo [Dipartimento di Matematica, Politecnico di Milano - Piazza Leonardo da Vinci 32 - 20133 Milano (Italy); Frezzotti, Aldo; Gibelli, Livio [Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano - Via La Masa 34 - 20156 Milano (Italy)

    2014-12-09

    The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.

  10. Dynamic Test Generation for Large Binary Programs

    Science.gov (United States)

    2009-11-12

    Patrice Godefroid, Dennis Jeffries, and Adam Kiezun. The SAGE system builds on the iDNA/Time Travel Debugging and Nirvana infrastructure produced by... Nirvana [7] or Valgrind [74] (Catchconv is an example of the latter approach [70].) SAGE adopts offline trace-based constraint generation for two reasons

  11. The Binding of Roxarsone at the Silica/Water Interface Studied with Second Harmonic Generation

    Science.gov (United States)

    Konek, Christopher; Ostrowski, David; Geiger, Franz

    2005-03-01

    Arsenic is a carcinogen that can also cause chronic poisoning when ingested via drinking water in quantities as low as 10 micrograms/L. In the US, organic arsenicals such as Roxarsone are commonly used as feed additives in the poultry industry. The use of poultry litter as fertilizer results in environmental arsenic deposition rates of up to 50 metric tons per year; the subsequent environmental fate of Roxarsone is unknown. We use second harmonic generation (SHG) to study the thermodynamics and kinetics of Roxarsone binding to environmentally relevant mineral oxide/water interfaces. Roxarsone binding to water/SiO2 interfaces is fully reversible, consistent with high Roxarsone mobility. Results from Langmuir isotherm measurements and surface SHG spectra are presented as well.

  12. A microfluidic chip for generating reactive plasma at gas-gas interface formed in laminar flow

    Science.gov (United States)

    Hashimoto, Masahiro; Tsukasaki, Katsuki; Kumagai, Shinya; Sasaki, Minoru

    2015-01-01

    A gas-gas interface is used for generating a localized reactive plasma flow at an atmospheric pressure. A microfluidic chip is fabricated as the reactor integrating a small plasma source located upstream. Within a Y-shaped microchannel, a discharging gas flows with a chemical gas. Owing to the small width of the microchannel, the gas flow is stabilized in a laminar flow. The resultant gas-gas interface is formed in the area where two gases flow facing each other activating the chemical gas through the energetic species in the discharging gas. A characteristic stream pattern is observed as the etching profile of a carbon film with a sub-µm sharp step change that can be explained by the spatial distribution of the reactive oxygen. This etching profile is different from that obtained when plasma discharging occurs near the channel exit being affected by the turbulent flow.

  13. Network Generation Model Based on Evolution Dynamics To Generate Benchmark Graphs

    CERN Document Server

    Pasta, Muhammad Qasim

    2016-01-01

    Network generation models provide an understanding of the dynamics behind the formation and evolution of different networks including social networks, technological networks and biological networks. Two important applications of these models are to study the evolution dynamics of network formation and to generate benchmark networks with known community structures. Research has been conducted in both these directions relatively independent of the other application area. This creates a disjunct between real world networks and the networks generated to study community detection algorithms. In this paper, we propose to study both these application areas together i.e.\\ introduce a network generation model based on evolution dynamics of real world networks and generate networks with community structures that can be used as benchmark graphs to study community detection algorithms. The generated networks possess tunable modular structures which can be used to generate networks with known community structures. We stud...

  14. Generation of Air/SF6 Interface with Minimum Surface Feature by Soap Film Technique

    Science.gov (United States)

    Wang, Xiansheng; Si, Ting; Luo, Xisheng; Yang, Jiming

    The Richtmyer-Meshkov (RM) instability occurs on an initially perturbed interface subjecting to a sudden acceleration by a shock [2]. Due to the deposition of baroclinic vorticity, the initial perturbation will grow with time, which generally intensifies the mixing between fluids and eventually induces turbulence in flow. Because of its academic significance in vortex dynamics and turbulent mixing as well as wide applications ranging from inertial confinement fusion, supernova explosions to supersonic combustion, the hydrodynamic instability becomes increasingly attractive. Specifically, several comprehensive reviews on this topic have been made [1, 2, 3].

  15. Acid-Base Interaction Induced Stability of Self-assembled Monolayer at Solid Interface Characterized by Sum Frequency Generation Spectroscopy

    Science.gov (United States)

    Zhu, He; Dhinojwala, Ali

    2014-03-01

    Long chain alcohols have been known to form hydrogen bonding with the hydroxyl groups on aluminum oxide surface. We used the interface sensitive technique, sum frequency generation (SFG) spectroscopy, to study the molecular structure of hexadecanol at liquid/sapphire interface and air/sapphire interface. We characterized the hydrocarbon chain conformation and the hydrogen bonding at different temperatures. Peak intensity changes were used to determine order-disorder transition of interfacial molecules. The transition hysteresis will also be discussed.

  16. Automatic code generation from the OMT-based dynamic model

    Energy Technology Data Exchange (ETDEWEB)

    Ali, J.; Tanaka, J.

    1996-12-31

    The OMT object-oriented software development methodology suggests creating three models of the system, i.e., object model, dynamic model and functional model. We have developed a system that automatically generates implementation code from the dynamic model. The system first represents the dynamic model as a table and then generates executable Java language code from it. We used inheritance for super-substate relationships. We considered that transitions relate to states in a state diagram exactly as operations relate to classes in an object diagram. In the generated code, each state in the state diagram becomes a class and each event on a state becomes an operation on the corresponding class. The system is implemented and can generate executable code for any state diagram. This makes the role of the dynamic model more significant and the job of designers even simpler.

  17. Dynamic heterogeneity controls diffusion and viscosity near biological interfaces

    Science.gov (United States)

    Pronk, Sander; Lindahl, Erik; Kasson, Peter M.

    2014-01-01

    At a nanometre scale, the behaviour of biological fluids is largely governed by interfacial physical chemistry. This may manifest as slowed or anomalous diffusion. Here we describe how measures developed for studying glassy systems allow quantitative measurement of interfacial effects on water dynamics, showing that correlated motions of particles near a surface result in a viscosity greater than anticipated from individual particle motions. This effect arises as a fundamental consequence of spatial heterogeneity on nanometre length scales and applies to any fluid near any surface. Increased interfacial viscosity also causes the classic finding that large solutes such as proteins diffuse much more slowly than predicted in bulk water. This has previously been treated via an empirical correction to the solute size: the hydrodynamic radius. Using measurements of quantities from theories of glass dynamics, we can now calculate diffusion constants from molecular details alone, eliminating the empirical correction factor.

  18. The liquid-liquid interface as a medium to generate nanocrystalline films of inorganic materials.

    Science.gov (United States)

    Rao, C N R; Kalyanikutty, K P

    2008-04-01

    Unlike the air-water interface, the organic-aqueous (liquid-liquid) interface has not been exploited sufficiently for materials synthesis. In this Account, we demonstrate how ultrathin nanocrystalline films of metals such as gold and silver as well as of inorganic materials such as semiconducting metal chalcogenides (e.g., CdS, CuS, CdSe) and oxides are readily generated at the liquid-liquid interface. What is particularly noteworthy is that single-crystalline films of certain metal chalcogenides are also obtained by this method. The as-prepared gold films at the toluene-water interface comprise fairly monodisperse nanocrystals that are closely packed, the nature and properties of the films being influenced by various reaction parameters such as reaction temperature, time, reactant concentrations, mechanical vibrations, and the viscosity of the medium. The surface plasmon band of gold is markedly red-shifted in the films due to electronic coupling between the particles. The shift of the surface plasmon band of the Au film toward higher wavelengths with an accompanying increase in intensity as a function of reaction time marks the growth of the film. Depending on the reaction temperature, the Au films show interesting electrical transport properties. Films of metals such as gold are disintegrated by the addition of alkanethiols, the effectiveness depending on the alkane chain length, clearly evidenced by shifts of the surface plasmon bands. A time evolution study of the polycrystalline Au and CdS films as well as the single-crystalline CuS films is carried out by employing atomic force microscopy. X-ray reflectivity studies reveal the formation of a monolayer of capped clusters having 13 gold atoms each, arranged in a hexagonal manner at the toluene-water interface. The measurements also reveal an extremely small value of the interfacial tension. Besides describing features of such nanocrystalline films and their mode of formation, their rheological properties have

  19. Dynamic Model of Contact Interface between Stator and Rotor

    OpenAIRE

    Zhao, Zenghui; Wang, Yuping; Yuan, YiKun; Zhao, Xiangdong

    2013-01-01

    Based on the equivalent principle, a linear spring contact model was established for the friction layer between stator and rotor. Different contact conditions were described by a distance index δ. Detailed analysis of the nonlinear contact behavior especially the static and dynamic slipping was carried on using a space-time equation. A contact deflection angle was proposed to quantitatively express the influence of friction force on the output performance. A more precision simulation model wa...

  20. Three-Dimensional Problems in the Dynamic Fracture Mechanics of Materials with Interface Cracks (Review)

    Science.gov (United States)

    Guz, A. N.; Guz, I. A.; Men'shikov, A. V.; Men'shikov, V. A.

    2013-01-01

    Three-dimensional problems in the dynamic fracture mechanics of materials with interface cracks are considered as nonclassical problems of fracture mechanics. Physically correct results in fracture mechanics in the case where the interaction of the crack edges must be taken into account are analyzed. The linear (classical) and nonlinear (nonclassical) problems of dynamic fracture mechanics for materials with interface cracks are formulated using the above approaches. A method for solving three-dimensional linear dynamic problems based on boundary integral equations for piecewise-homogeneous materials and the boundary-element method is outlined. This method can be used for incremental solution of nonlinear problems. The method involves the regularization of hypersingular integrals. New classes of three-dimensional linear dynamic problems for circular and elliptic interface cracks are solved. Numerical values of stress intensity factors obtained with the linear problem formulation are the first step toward calculating them in the nonlinear formulation. The first results obtained in solving nonlinear dynamic problems for interface cracks with interacting faces are briefly analyzed

  1. Can Ising model and/or QKPZ equation properly describe reactive-wetting interface dynamics?

    Science.gov (United States)

    Efraim, Yael; Taitelbaum, Haim

    2009-09-01

    The reactive-wetting process, e.g. spreading of a liquid droplet on a reactive substrate is known as a complex, non-linear process with high sensitivity to minor fluctuations. The dynamics and geometry of the interface (triple line) between the materials is supposed to shed light on the main mechanisms of the process. We recently studied a room temperature reactive-wetting system of a small (˜ 150 μm) Hg droplet that spreads on a thin (˜ 4000 Å) Ag substrate. We calculated the kinetic roughening exponents (growth and roughness), as well as the persistence exponent of points on the advancing interface. In this paper we address the question whether there exists a well-defined model to describe the interface dynamics of this system, by performing two sets of numerical simulations. The first one is a simulation of an interface propagating according to the QKPZ equation, and the second one is a landscape of an Ising chain with ferromagnetic interactions in zero temperature. We show that none of these models gives a full description of the dynamics of the experimental reactivewetting system, but each one of them has certain common growth properties with it. We conjecture that this results from a microscopic behavior different from the macroscopic one. The microscopic mechanism, reflected by the persistence exponent, resembles the Ising behavior, while in the macroscopic scale, exemplified by the growth exponent, the dynamics looks more like the QKPZ dynamics.

  2. Alternative Development for Data Migration Using Dynamic Query Generation

    Directory of Open Access Journals (Sweden)

    Romero-Ramírez Johan Alfredo

    2016-05-01

    Full Text Available This article presents an ETL (Extract, Transform, Load prototype called Valery as alternative approach to migration process which includes a compiler for dynamic generation of SQL queries. Its main features involve: SQL dynamic generation, set of configuration commands and environment for file uploading. The tests use the Northwind academic database and an individual environment. The model implementation uses flat files and SQL as query language. Finally, there is an analysis of the results obtained.

  3. How opinion dynamics generates group hierarchies

    CERN Document Server

    Gargiulo, F

    2010-01-01

    We recently proposed a model coupling the evolution of the opinions of the individual with the local network topology. The opinion dynamics is based on the Bounded Confidence model. The social networks is based on a group concept where each individual is totally connected to the members of its group and is linked to the individuals of the other groups with a given probability. During a time step, the individual has to decide between discussing with a member of its own network and applying the opinion dynamics, or moving groups because it has an opinion far from the average opinion of its own group. One of the main results we obtained is that the group sizes, starting from an homogeneous situation can be strongly heterogeneous at the equilibrium state. This kind of heterogeneity can be identified in many real networks. In this paper we present the complete set of behaviours that this complex model can exhibit, at group level. In particular we will focus on the mechanisms that lead to the stability of the group...

  4. Phase-field investigation on the non-equilibrium interface dynamics of rapid alloy solidification

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jeong [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method is a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these

  5. Language-Based Caching of Dynamically Generated HTML

    DEFF Research Database (Denmark)

    Brabrand, Claus; Møller, Anders; Olesen, Steffan

    2002-01-01

    Increasingly, HTML documents are dynamically generated by interactive Web services. To ensure that the client is presented with the newest versions of such documents it is customary to disable client caching causing a seemingly inevitable performance penalty. In the system, dynamic HTML documents...

  6. ESA New Generation Science Archives: New Technologies Applied to Graphical User Interface Creation

    Science.gov (United States)

    Fernandez, M.; Arviset, C.; Barbarisi, I.; Castellanos, J.; Cheek, N.; Costa, H.; Fajersztejn, N.; Gonzalez, J.; Laruelo, A.; Leon, I.; Ortiz, I.; Osuna, P.; Salgado, J.; Stebe, A.; Tapiador, D.

    2010-12-01

    The Science Archives and VO Team (SAT) has undertaken the effort to build state of the art sub-systems for its new generation of archives. At the time of writing this abstract, the new technology has already been applied to the creation of the SOHO and EXOSAT Science Archive s and will be used to re-engineer some of the already existing ESA Science Archives in the future. The Graphical User Interface sub-system has been designed and developed upon the premises of building a lightweight rich client application to query and retrieve scientific data quickly and efficiently; special attention has been paid to the usability and ergonomics of the interface. The system architecture relies on the Model View Controller pattern, which isolates logic from the graphical interface. Multiple window layout arrangements are possible using a docking windows framework with virtually no limitations (InfoNode). New graphical components have been developed to fulfill project-specific user requirements. For example video animations can be generated at runtime based on image data requests matching a specific search criteria. In addition, interoperability is achieved with other tools for data visualization purposes using internationally approved standards (c.f., IVOA SAMP), a messaging protocol already adopted by several analysis tools (ds9, Aladin, Gaia). In order to avoid the increasingly common network constraints affecting the end-user’s daily work the system has been designed to cope with possible restrictive firewall set up. Therefore, ESA New Generation archives are accessible from anyplace where standard basic port 80 HTTP connections are available.

  7. Generating quantum states through spin chain dynamics

    Science.gov (United States)

    Kay, Alastair

    2017-04-01

    The spin chain is a theoretical work-horse of the physicist, providing a convenient, tractable model that yields insight into a host of physical phenomena including conduction, frustration, superconductivity, topological phases, localisation, phase transitions, quantum chaos and even string theory. Our ultimate aim, however, is not just to understand the properties of a physical system, but to harness it for our own ends. We therefore study the possibilities for engineering a special class of spin chain, envisaging the potential for this to feedback into the original physical systems. We pay particular attention to the generation of multipartite entangled states such as the W (Dicke) state, superposed over multiple sites of the chain.

  8. Sum frequency generation vibrational spectroscopy (SFG-VS) for complex molecular surfaces and interfaces: Spectral lineshape measurement and analysis plus some controversial issues

    Science.gov (United States)

    Wang, Hong-Fei

    2016-12-01

    Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there have been many progresses in the development of methodology and instrumentation in the SFG-VS toolbox that have significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, some of the controversial issues that have been puzzling the community are discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.

  9. Sum frequency generation vibrational spectroscopy (SFG-VS) for complex molecular surfaces and interfaces: Spectral lineshape measurement and analysis plus some controversial issues

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hong-Fei

    2016-12-01

    Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there has been significant progress in the development of methodology and instrumentation in the SFG-VS toolbox that has significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, some of the controversial issues that have been puzzling the community are to be discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.

  10. Molecular dynamics, density functional theory of the metal--electrolyte interface

    Energy Technology Data Exchange (ETDEWEB)

    Price, D.L. [Department of Physics, University of Memphis, Memphis Tennessee 38152 (United States); Halley, J.W. [School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    1995-04-22

    Quantitative, predictive theories for metal--electrolyte interfaces require an atomic-scale representation of the interface, which must include an accurate statistical description of a polar fluid in contact with a solid surface; and also a description of the electronic density and structure of a metal surface in contact with a fluid. Such a complex system presents a difficult computational problem, and has been dealt with in the past essentially by parts; either by molecular dynamics calculations of the fluid structure, or density functional calculations of the metal--surface electronic structure. A complete and self-consistent determination of the surface structure would, however, involve a simultaneous calculation of both the atomic and electronic structure of the interface. This suggests a combination of these two calculational techniques, and it is just this sort of molecular dynamics and density functional combination which comprises the Car--Parrinello, and related, methods. We have developed a Car--Parrinello type combination of molecular dynamics and density functional methods, suitable for application to the metal--electrolyte interface. We briefly describe this calculation and discuss our initial results for a fairly simple metal--water interface.

  11. Substructurability: the effect of interface location on a real-time dynamic substructuring test

    Science.gov (United States)

    Terkovics, N.; Neild, S. A.; Lowenberg, M.; Szalai, R.; Krauskopf, B.

    2016-08-01

    A full-scale experimental test for large and complex structures is not always achievable. This can be due to many reasons, the most prominent one being the size limitations of the test. Real-time dynamic substructuring is a hybrid testing method where part of the system is modelled numerically and the rest of the system is kept as the physical test specimen. The numerical-physical parts are connected via actuators and sensors and the interface is controlled by advanced algorithms to ensure that the tested structure replicates the emulated system with sufficient accuracy. The main challenge in such a test is to overcome the dynamic effects of the actuator and associated controller, that inevitably introduce delay into the substructured system which, in turn, can destabilize the experiment. To date, most research concentrates on developing control strategies for stable recreation of the full system when the interface location is given a priori. Therefore, substructurability is mostly studied in terms of control. Here, we consider the interface location as a parameter and study its effect on the stability of the system in the presence of delay due to actuator dynamics and define substructurability as the system's tolerance to delay in terms of the different interface locations. It is shown that the interface location has a major effect on the tolerable delays in an experiment and, therefore, careful selection of it is necessary.

  12. Dynamic protein adsorption at the polyurethane copolymer/water interface

    Energy Technology Data Exchange (ETDEWEB)

    Yaseen, M; Lu, J R [Biological Physics Group, School of Physics and Astronomy, University of Manchester (United Kingdom); Salacinski, H J; Seifalian, A M [Biomaterial and Tissue Engineering Centre, Royal Free and University College Medical School, UCL (United Kingdom)], E-mail: j.lu@manchester.ac.uk

    2008-09-01

    Polyurethanes (PU) and their polymeric derivatives are widely used in the manufacturing of medical devices. It is important to understand how protein adsorbs onto PU materials as this molecular process directly implicates surface biocompatibility. In this work, we compared protein adsorption at the PU film surfaces with that from the hydrophilic silicon oxide. Two PU polymers were used, a commercial polyurethane (PUA) and a novel poly(carbonate-urea)urethane matrix containing silsesquioxanes (PU4). AFM imaging revealed micro-domain segregation on both PU surfaces, but the incorporation of pendent silsesquioxanes made the PU4 surface much rougher, with the outer surface comprised of soft upper PU segments and lower PU-silsesquioxane hard segments. It appeared that fibrinogen was preferable to adsorb onto the upper soft PU segments. The spectroscopic ellipsometry (SE) measurements at the PU film/solution interface showed that human serum albumin (HSA) adsorption was little affected by surface chemistry whilst fibrinogen adsorption was much greater on the two PU surfaces indicating a strong surface effect. Further studies revealed that HSA adsorption was reversible on hydrophilic SiO{sub 2} against changes in pH from 5 to 7, but irreversible on the two PU surfaces. In contrast, fibrinogen adsorption against the same pH cycling was found to be irreversible on all three surfaces. The different extent of irreversibility was clearly indicative of different interfacial interactions. Sequential protein adsorption revealed that the PU4 surface shared similar physiochemical properties to the SiO{sub 2} surface, demonstrating the success in incorporating the siloxane pendant nanocages. The knowledge of protein surface structure and behaviour may lead to the development of effective means to control surface biocompatibility.

  13. Dynamics of 'abc' and 'qd' constant parameters induction generator model

    DEFF Research Database (Denmark)

    Fajardo-R, L.A.; Medina, A.; Iov, F.

    2009-01-01

    In this paper, parametric sensibility effects on dynamics of the induction generator in the presence of local perturbations are investigated. The study is conducted in a 3x2 MW wind park dealing with abc, qd0 and qd reduced order, induction generator model respectively, and with fluxes as state v...

  14. A dynamic inequality generation scheme for polynomial programming

    NARCIS (Netherlands)

    Ghaddar, B.; Vera Lizcano, J.C.; Anjos, M.F.

    2016-01-01

    Hierarchies of semidefinite programs have been used to approximate or even solve polynomial programs. This approach rapidly becomes computationally expensive and is often tractable only for problems of small size. In this paper, we propose a dynamic inequality generation scheme to generate valid pol

  15. Dynamics of Flexible Wind Power Generator with Unbalanced Rotor

    Directory of Open Access Journals (Sweden)

    Venelin Jivkov

    2016-08-01

    Full Text Available The paper deals with dynamic analysis of a wind power generator as a large flexible structure with high speed rotating machines and considerable masses. The dynamic model is considered as a multibody system of rigid and flexible bodies. Nonstationary and transitional processes caused because of eccentricity of the high speed rotating machines, as well as, of the propeller vibrations are simulated and analyzed. Analytical method is applied for dynamic simulation. The results are verified by numerical procedures. Example of wind power generator with three propellers is presented.

  16. Orientation and conformation of a lipase at an interface studied by molecular dynamics simulations

    DEFF Research Database (Denmark)

    Jensen, Morten Østergaard; Jensen, T.R.; Kjær, Kristian

    2002-01-01

    Electron density profiles calculated from molecular dynamics trajectories are used to deduce the orientation and conformation of Thermomyces lanuginosa lipase and a mutant adsorbed at an air-water interface. It is demonstrated that the profiles display distinct fine structures, which uniquely...... characterize enzyme orientation and conformation. The density profiles are, on the nanosecond timescale, determined by the average enzyme conformation. We outline a Computational scheme that from a single molecular dynamics trajectory allows for extraction of electron density profiles referring to different...... orientations of the lipase relative to an implicit interface. Profiles calculated for the inactive and active conformations of the lipase are compared with experimental electron density profiles measured by x-ray reflectivity for the lipase adsorbed at an air-water interface. The experimental profiles contain...

  17. Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces.

    Science.gov (United States)

    Yimer, Yeneneh Y; Tsige, Mesfin

    2012-11-28

    All-atom molecular dynamics simulations are used to study static and dynamic properties of poly(3-hexylthiophene) (P3HT) films at liquid/vacuum interfaces with regards to their dependence on both temperature and molecular weight. The static properties of the films are characterized by calculating specific volume, interfacial width, orientational ordering of the hexyl groups, and surface tension. The specific volume found to be a monotonically decreasing function of the molecular weight while its dependence on temperature follows the Simha-Somcynsky's equation of state. The orientational ordering calculations show the hexyl groups protruding from the vacuum side of the interface, where the degree of order at the interface is found to be strongly dependent on both temperature and molecular weight. The surface tension values show a linear dependence on temperature and the molecular weight dependence is equally described by both M(-2∕3) and M(-1) power law models. The dynamic properties are quantified by calculating diffusion coefficients for the chain centers-of-mass and thiophene ring segments as well as first-order and second-order end-to-end vector autocorrelations and chain backbone torsion autocorrelation. All calculated dynamic properties show strong dependence on both temperature and molecular weight. All the autocorrelations are well described by Kohlrausch-Williams-Watts equation. Our detailed analysis of the static and dynamic properties of P3HT films show that the calculated static and dynamic properties data can be fit with well-known polymer models.

  18. Typelets - a rule-based evaluation model for dynamic, statically typed user interfaces

    DEFF Research Database (Denmark)

    Elsman, Martin; Schack-Nielsen, Anders

    2014-01-01

    -inference in MLFi, the features allow for type-level programming of user interfaces. The dynamic behavior of typelets are specified using declarative rules. The technique extends the flat spreadsheet programming model with higher-order rule composition techniques, extensive reuse, and type safety. A layout...

  19. Real Time Dynamics of Laser Activated Interface Processes at the Molecular Scale

    Energy Technology Data Exchange (ETDEWEB)

    Eric Borguet

    2007-12-30

    Nanotechnology is one of the most interesting and challenging frontiers of science and technology. We are motivated by the belief that progress will come from improved understanding and control of structure, dynamics and reactivity at interfaces. First, we provide a summary of our projects and key findings. The following pages provide a more detailed account.

  20. Capturing the transient species at the electrode-electrolyte interface by in situ dynamic molecular imaging.

    Science.gov (United States)

    Yu, Jiachao; Zhou, Yufan; Hua, Xin; Liu, Songqin; Zhu, Zihua; Yu, Xiao-Ying

    2016-09-21

    In situ time-resolved identification of interfacial transient reaction species were captured using imaging mass spectrometry, leading to the discovery of more complex elementary electrode reactions and providing an unprecedented understanding of the reaction mechanism on the electrode surface and solid-electrolyte interface using dynamic molecular imaging.

  1. Investigation of interface boundary occurring during cold gas-dynamic spraying of metallic particles

    CERN Document Server

    Bolesta, A V; Sharafutdinov, M R; Tolochko, B P

    2001-01-01

    An interface boundary occurring during cold gas dynamic spraying of aluminum particles on a nickel substrate has been studied by the method of X-ray grazing diffraction. Presence of boundary phase of the intermetallic compound Ni sub 3 Al was found.

  2. Dynamic Model of Markets of Successive Product Generations

    OpenAIRE

    Kaldasch, Joachim

    2015-01-01

    A dynamic microeconomic model is presented that establishes the price and unit sales evolution of heterogeneous goods consisting of successive homogenous product generations. It suggests that for a fast growing supply the mean price of the generations are governed by a logistic decline towards a floor price. It is shown that generations of a heterogeneous good are in mutual competition. Their market shares are therefore governed by a Fisher-Pry law while the total unit sales are governed by t...

  3. Application of Dynamic Slicing in Test Data Generation

    Institute of Scientific and Technical Information of China (English)

    QUO Suwei; ZHAO Ruilian; LI Lijian

    2007-01-01

    The program slicing technique is employed to calculate the current values of the variables at some interest points in software test data generation. This paper introduces the concept of statement domination to represent the multiple nests, and presents a dynamic program slice algorithm based on forward analysis to generate dynamic slices. In the approach, more attention is given to the statement itself or its domination node, so computing program slices is more easy and accurate, especially for those programs with multiple nests. In addition, a case study is discussed to illustrate our algorithm. Experimental results show that the slicing technique can be used in software test data generation to enhance the effectiveness.

  4. Computer generation of robot dynamics equations and the related issues

    Energy Technology Data Exchange (ETDEWEB)

    Leu, M.C.; Koplik, J.

    1986-01-01

    Two programs have been developed using the computer algebra system REDUCE to generate the dynamics equations of motion for robot manipulators. One of these programs is based on a Lagrange formulation and the other utilizes a recursive Newton-Euler formulation. Both programs produce equivalent scalar symbolic expressions for the generalized actuator forces, but the program based on the recursive Newton-Euler formulation is more efficient for the generation of equations. These programs have been used to generate the dynamics equations of manipulators with as many as six degrees of freedom. 16 references.

  5. Dynamics of monolayers adsorbed at the solid-liquid interface

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, Stuart M. [BP Institute, Department of Chemistry, Univ. of Cambridge (United Kingdom); Inaba, Akira [Department of Chemistry, Osaka Univ., Osaka (Japan); Arnold, Thomas [Physical and Theoretical Chemistry Laboratory, Univ. of Oxford (United Kingdom); Thomas, Robert K.; Castro, Miguel A. [Instituto de Ciencia de Materiale de Sevilla, Avda. Americo Vespucio (Spain)

    2001-03-01

    Recently we have demonstrated, using a variety of techniques including calorimetry and neutron diffraction, the existence of translationally ordered two-dimensional phases of short chain n-alkanes (CnH2n+2) on the surface of graphite. Dodecane (n=12) is unusual in that it is found from diffraction experiments to adopt a structure with parallel molecules, similar to that seen for the odd alkanes, and exhibits a monolayer phase transition at 281 K, before the layer melts at 286 K. This additional transition is reminiscent of the rotator phase transitions seen in the longer bulk alkanes. In this work we present elastic incoherent neutron scattering (EISF) data which probe the dynamics of the monolayer and clearly demonstrate that the adsorbed layer is indeed far from static but has a high degree of rotational mobility. (author)

  6. Solvation Reaction Field at the Interface Measured by Vibrational Sum Frequency Generation Spectroscopy.

    Science.gov (United States)

    Sorenson, Shayne A; Patrow, Joel G; Dawlaty, Jahan M

    2017-02-15

    Interfacial electric fields are important in several areas of chemistry, materials sciences, and device physics. However, they are poorly understood, partly because they are difficult to measure directly and model accurately. We present both a spectroscopic experimental investigation and a theoretical model for the interfacial field at the junction of a conductor and a dielectric. First, we present vibrational sum frequency generation (VSFG) results of the nitrile (CN) stretch of 4-mercaptobenzonitrile (4-MBN) covalently attached to a gold surface and in contact with a variety of liquid dielectrics. It is found that the CN stretch frequency red-shifts with increasing dielectric constant. Second, we build a model in direct analogy to the well-known Onsager reaction field theory, which has been successful in predicting vibrational frequency shifts in bulk dielectric media. Clearly, due to the asymmetric environment, with metal on one side and a dielectric on the other, the bulk Onsager model is not applicable at the interface. To address this, we apply the Onsager model to the interface accounting for the asymmetry. The model successfully explains the red-shift of the CN stretch as a function of the dielectric constant and is used to estimate the reaction field near the interface. We show the similarities and differences between the conventional bulk Onsager model and the interfacial reaction field model. In particular, the model emphasizes the importance of the metal as part of the solvation environment of the tethered molecules. We anticipate that our work will be of fundamental value to understand the crucial and often elusive electric fields at interfaces.

  7. Analysis of Second-Harmonic Generation from CuttbPc LB Film/Metal Interface

    Institute of Scientific and Technical Information of China (English)

    程晓曼; 姚素薇; 李成全; 间中孝彰; 岩本光正

    2004-01-01

    Second-harmonic generation signals from a CuttbPc LB film deposited on metal (Al or Au)-glass substrates were investigated. It was observed that there were two second-harmonic peaks at the wavelength of 1060 and 1250nm in the CuttbPc/A1 film, but only one peak at 1050nm in the CuttbPc/Au film. Meanwhile the surface electric potentials (SEP) at the interfaces of LB film/metals were also measured using a Kelvin probe. The SEP in the CuttbPc/Al decreases and eventually approaches a saturated value of -1.0 V as the film thickness increases,while the SEP in the CuttbPc/Au is nearly zero. Based on the experimental results and theoretical analysis, it was considered that the space-charge-induced electric field makes a main contribution to the second-harmonic generation at 1250nm in the CuttbPc/Al film.

  8. Kinetochore flexibility: creating a dynamic chromosome-spindle interface.

    Science.gov (United States)

    O'Connell, Christopher B; Khodjakov, Alexey; McEwen, Bruce F

    2012-02-01

    Kinetochores are complex macromolecular assemblies that link chromosomes to the mitotic spindle, mediate forces for chromosome motion, and generate the checkpoint signal delaying anaphase onset until all chromosomes are incorporated into the spindle. Proper execution of these functions depends on precise interactions between kinetochores and microtubules. While the molecular composition of the kinetochore is well described, structural organization of this organelle at the molecular and atomic levels is just beginning to emerge. Recent structural studies across scales suggest that kinetochores should not be viewed as rigid static scaffolds. Instead, these organelles exhibit a surprising degree of flexibility that enables rapid adaptations to various types of interactions with the mitotic spindle. Copyright © 2012 Elsevier Ltd. All rights reserved.

  9. Modified Perfect Harmonics Cancellation Control of a Grid Interfaced SPV Power Generation

    Science.gov (United States)

    Singh, B.; Shahani, D. T.; Verma, A. K.

    2015-03-01

    This paper deals with a grid interfaced solar photo voltaic (SPV) power generating system with modified perfect harmonic cancellation (MPHC) control for power quality improvement in terms of mitigation of the current harmonics, power factor correction, control of point of common coupling (PCC) voltage with reactive power compensation and load balancing in a three phase distribution system. The proposed grid interfaced SPV system consists of a SPV array, a dc-dc boost converter and a voltage source converter (VSC) used for the compensation of other connected linear and nonlinear loads at PCC. The reference grid currents are estimated using MPHC method and control signals are derived by using pulse width modulation (PWM) current controller of VSC. The SPV power is fed to the common dc bus of VSC and dc-dc boost converter using maximum power point tracking (MPPT). The dc link voltage of VSC is regulated by using dc voltage proportional integral (PI) controller. The analysis of the proposed SPV power generating system is carried out under dc/ac short circuit and severe SPV-SX and SPV-TX intrusion.

  10. Numerical modeling of flow in a differential chamber of the gas-dynamic interface of a portable mass-spectrometer

    Science.gov (United States)

    Pivovarova, E. A.; Smirnovsky, A. A.; Schmidt, A. A.

    2013-11-01

    Mathematical modeling of flow in the differential chamber of the gas-dynamic interface of a portable mass-spectrometer was carried out to comprehensively study the flow structure and make recommendations for the optimization of the gas-dynamic interface. Modeling was performed using an OpenFOAM open computational platform. Conditions for an optimal operating mode of the differential chamber were determined.

  11. Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight.

    Science.gov (United States)

    Aryal, Dipak; Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S

    2017-09-08

    Controlling the structure and dynamics of thin films of ionizable polymers at water interfaces is critical to their many applications. As the chemical diversity within one polymer is increased, controlling the structure and dynamics of the polymer, which is a key to their use, becomes a challenge. Here molecular dynamics simulations (MD) are used to obtain molecular insight into the structure and dynamics of thin films of one such macromolecule at the interface with water. The polymer consists of an ABCBA topology with randomly sulfonated polystyrene (C), tethered symmetrically to flexible poly(ethylene-r-propylene) blocks (B), and end-capped by a poly(t-butylstyrene) block (A). The compositions of the interfacial and bulk regions of thin films of the ABCBA polymers are followed as a function of exposure time to water. We find that interfacial rearrangements take place where buried ionic segments migrate toward the water interface. The hydrophobic blocks collapse and rearrange to minimize their exposure to water. The water that initially drives interfacial reengagements breaks the ionic clusters within the film, forming a dynamic hydrophilic internal network within the hydrophobic segments.

  12. HiRISE Mission to Address the Dynamical Chromosphere-Corona Interface

    Science.gov (United States)

    Damé, Luc; Lamy, Philippe; von Fay-Siebenburgen (Erdélyi), Robert

    Several ground facilities and space missions are currently dedicated to the study of the Sun at high resolution and of the solar corona in particular. However, and despite significant progress with the advent of space missions and UV, EUV and XUV direct observations of the hot chro-mosphere and million degrees coronal plasma, much is yet to be achieved in the understanding of these high temperatures, fine dissipative structures and of the coronal heating in general. Recent missions have shown the definite role of waves and of the magnetic field deep in the inner corona, at the chromosphere-corona interface, where dramatic changes occur. The dynamics of the chromosphere and corona is controlled by the emerging magnetic field, guided by the coronal magnetic field. Accordingly, the direct measurement of the chromospheric and coronal magnetic fields is of prime importance. The solar corona consists of many thin loops or threads with the plasmas brightening and fading independently. The dynamics in each thread is believed to be related to the formation of filaments, each one being dynamic, in a non-equilibrium state. The mechanism sustaining that dynamics, oscillations or waves (Alfvén or MHD?), require both very high-cadence, multi-spectral observations, and high resolution. This is foreseen in the future Space Mission HiRISE, the ultimate new generation ultrahigh resolution, interferomet-ric and coronagraphic, Solar Physics Mission, proposed for ESA Cosmic Vision (pre-selected in 2007, and under preparation for 2012 second call). HiRISE (High Resolution Imaging and Spectroscopy Explorer), at the L1 Lagrangian point, provides meter class FUV imaging and spectro-imaging, EUV and XUV imaging and spectroscopy, and ultimate coronagraphy by a remote external occulter (satellites in formation flying 280 m apart) allowing to characterize temperature, densities and velocities in the solar upper chromosphere, transition zone and inner corona with, in particular, 2D very high

  13. Modeling and numerical simulation of static and dynamic behavior of multilayered plates with interface effects

    Directory of Open Access Journals (Sweden)

    Zaki Smail

    2014-04-01

    Full Text Available In Multilayered structures the interface effects have a wide range of applications in aerospace, automotive and especially in civil engineering. The design and construction of these structures and the account for interface effects require special expertise in modeling, simulation and implementation. Many studies in this case were conducted to address these issues. The objective of this work is the modeling and numerical simulation of static and dynamic behaviors of beams and plates multilayered structures with different types of interfaces. The focus was on the prediction of the behavior of stresses; shears and displacements depending on thickness. The interface can be elastic or viscoelastic of small or large thickness. The state space method has been developed for this purpose. Various types of rolled arbitrary number of isotropic or anisotropic layers structures were considered. The three-dimensional behavior is obtained for different types of static and dynamic loading. The results were compared with those based on the model of Stroh and on the various existing theories of beams and plates. The methodological approach, developed here, will be applied to thick structures, functionally graded, bimorph or multilayer structures and possibly piezoelectric or viscoelastic layered structures with interface effect

  14. Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation.

    Science.gov (United States)

    Cen, Min; Fan, Jian Fen; Liu, Dong Yan; Song, Xue Zeng; Liu, Jian; Zhou, Wei Qun; Xiao, He Ming

    2013-02-01

    Molecular dynamic (MD) simulations have been performed to study the behaviors of ten kinds of cyclo-hexa-peptides (CHPs) composed of amino acids with the diverse hydrophilic/hydrophobic side chains at the water/cyclohexane interface. All the CHPs take the "horse-saddle" conformations at the interface and the hydrophilicity/hydrophobicity of the side chains influences the backbones' structural deformations. The orientations and distributions of the CHPs at the interface and the differences of interaction energies (ΔΔE) between the CHPs and the two liquid phases have been determined. RDF analysis shows that the H-bonds were formed between the O(C) atoms of the CHPs' backbones and H(w) atoms of water molecules. N atoms of the CHPs' backbones formed the H-bonds or van der Waals interactions with the water solvent. It was found that there is a parallel relationship between ΔΔE and the lateral diffusion coefficients (D ( xy )) of the CHPs at the interface. The movements of water molecules close to the interface are confined to some extent, indicating that the dynamics of the CHPs and interfacial water molecules are strongly coupled.

  15. Osmosis-based pressure generation: dynamics and application.

    Science.gov (United States)

    Bruhn, Brandon R; Schroeder, Thomas B H; Li, Suyi; Billeh, Yazan N; Wang, K W; Mayer, Michael

    2014-01-01

    This paper describes osmotically-driven pressure generation in a membrane-bound compartment while taking into account volume expansion, solute dilution, surface area to volume ratio, membrane hydraulic permeability, and changes in osmotic gradient, bulk modulus, and degree of membrane fouling. The emphasis lies on the dynamics of pressure generation; these dynamics have not previously been described in detail. Experimental results are compared to and supported by numerical simulations, which we make accessible as an open source tool. This approach reveals unintuitive results about the quantitative dependence of the speed of pressure generation on the relevant and interdependent parameters that will be encountered in most osmotically-driven pressure generators. For instance, restricting the volume expansion of a compartment allows it to generate its first 5 kPa of pressure seven times faster than without a restraint. In addition, this dynamics study shows that plants are near-ideal osmotic pressure generators, as they are composed of many small compartments with large surface area to volume ratios and strong cell wall reinforcements. Finally, we demonstrate two applications of an osmosis-based pressure generator: actuation of a soft robot and continuous volume delivery over long periods of time. Both applications do not need an external power source but rather take advantage of the energy released upon watering the pressure generators.

  16. Osmosis-based pressure generation: dynamics and application.

    Directory of Open Access Journals (Sweden)

    Brandon R Bruhn

    Full Text Available This paper describes osmotically-driven pressure generation in a membrane-bound compartment while taking into account volume expansion, solute dilution, surface area to volume ratio, membrane hydraulic permeability, and changes in osmotic gradient, bulk modulus, and degree of membrane fouling. The emphasis lies on the dynamics of pressure generation; these dynamics have not previously been described in detail. Experimental results are compared to and supported by numerical simulations, which we make accessible as an open source tool. This approach reveals unintuitive results about the quantitative dependence of the speed of pressure generation on the relevant and interdependent parameters that will be encountered in most osmotically-driven pressure generators. For instance, restricting the volume expansion of a compartment allows it to generate its first 5 kPa of pressure seven times faster than without a restraint. In addition, this dynamics study shows that plants are near-ideal osmotic pressure generators, as they are composed of many small compartments with large surface area to volume ratios and strong cell wall reinforcements. Finally, we demonstrate two applications of an osmosis-based pressure generator: actuation of a soft robot and continuous volume delivery over long periods of time. Both applications do not need an external power source but rather take advantage of the energy released upon watering the pressure generators.

  17. Lattice boltzmann study on the contact angle and contact line dynamics of liquid-vapor interfaces.

    Science.gov (United States)

    Zhang, Junfeng; Kwok, Daniel Y

    2004-09-14

    The moving contact line problem of liquid-vapor interfaces was studied using a mean-field free-energy lattice Boltzmann method recently proposed [Phys. Rev. E 2004, 69, 032602]. We have examined the static and dynamic interfacial behaviors by means of the bubble and capillary wave tests and found that both the Laplace equation of capillarity and the dispersion relation were satisfied. Dynamic contact angles followed the general trend of contact line velocity observed experimentally and can be described by Blake's theory. The velocity fields near the interface were also obtained and are in good agreement with fluid mechanics and molecular dynamics studies. Our simulations demonstrated that incorporating interfacial effects into the lattice Boltzmann model can be a valuable and powerful alternative in interfacial studies.

  18. Insulin Aggregation at a Dynamic Solid-Liquid-Air Triple Interface.

    Science.gov (United States)

    Frachon, Thibaut; Bruckert, Franz; Le Masne, Quentin; Monnin, Emmanuel; Weidenhaupt, Marianne

    2016-12-13

    Therapeutic proteins are privileged in drug development because of their exquisite specificity, which is due to their three-dimensional conformation in solution. During their manufacture, storage, and delivery, interactions with material surfaces and air interfaces are known to affect their stability. The growing use of automated devices for handling and injection of therapeutics increases their exposure to protocols involving intermittent wetting, during which the solid-liquid and liquid-air interfaces meet at a triple contact line, which is often dynamic. Using a microfluidic setup, we analyze the effect of a moving triple interface on insulin aggregation in real time over a hydrophobic surface. We combine thioflavin T fluorescence and reflection interference microscopy to concomitantly monitor insulin aggregation and the morphology of the liquid as it dewets the surface. We demonstrate that insulin aggregates in the region of a moving triple interface and not in regions submitted to hydrodynamic shear stress alone, induced by the moving liquid. During dewetting, liquid droplets form on the surface anchored by adsorbed proteins, and the accumulation of amyloid aggregates is observed exclusively as fluorescent rings growing eccentrically around these droplets. The fluorescent rings expand until the entire channel surface sweeped by the triple interface is covered by amyloid fibers. On the basis of our experimental results, we propose a model describing the growth mechanism of insulin amyloid fibers at a moving triple contact line, where proteins adsorbed at a hydrophobic surface are exposed to the liquid-air interface.

  19. Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

    Science.gov (United States)

    Wilson, M. A.; Pohorille, A.

    1997-01-01

    The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

  20. Dynamic behavior of driven interfaces in models with two absorbing states.

    Science.gov (United States)

    Kwon, S; Hwang, W; Park, H

    1999-05-01

    We study the dynamics of an interface (active domain) between different absorbing regions in models with two absorbing states in one dimension: probabilistic cellular automata models and interacting monomer-dimer models. These models exhibit a continuous transition from an active phase into an absorbing phase, which belongs to the directed Ising (DI) universality class. In the active phase, the interface spreads ballistically into the absorbing regions and the interface width diverges linearly in time. Approaching the critical point, the spreading velocity of the interface vanishes algebraically with a DI critical exponent. Introducing a symmetry-breaking field h that prefers one absorbing state over the other drives the interface to move asymmetrically toward the unpreferred absorbing region. In Monte Carlo simulations, we find that the spreading velocity of this driven interface shows a discontinuous jump at criticality. We explain that this unusual behavior is due to a finite relaxation time in the absorbing phase. The crossover behavior from the symmetric case (DI class) to the asymmetric case (directed percolation class) is also studied. We find the scaling dimension of the symmetry-breaking field y(h)=1.21(5).

  1. Real-time measurements to characterize dynamics of emulsion interface during simulated intestinal digestion.

    Science.gov (United States)

    Pan, Yuanjie; Nitin, N

    2016-05-01

    Efficient delivery of bioactives remains a critical challenge due to their limited bioavailability and solubility. While many encapsulation systems are designed to modulate the digestion and release of bioactives within the human gastrointestinal tract, there is limited understanding of how engineered structures influence the delivery of bioactives. The objective of this study was to develop a real-time quantitative method to measure structural changes in emulsion interface during simulated intestinal digestion and to correlate these changes with the release of free fatty acids (FFAs). Fluorescence resonant energy transfer (FRET) was used for rapid in-situ measurement of the structural changes in emulsion interface during simulated intestinal digestion. By using FRET, changes in the intermolecular spacing between the two different fluorescent probes labeled emulsifier were characterized. Changes in FRET measurements were compared with the release of FFAs. The results showed that bile salts and pancreatic lipase interacted immediately with the emulsion droplets and disrupted the emulsion interface as evidenced by reduction in FRET efficacy compared to the control. Similarly, a significant amount of FFAs was released during digestion. Moreover, addition of a second layer of polymers at emulsion interface decreased the extent of interface disruption by bile salts and pancreatic lipase and impacted the amount or rate of FFA release during digestion. These results were consistent with the lower donor/acceptor ratio of the labeled probes from the FRET result. Overall, this study provides a novel approach to analyze the dynamics of emulsion interface during digestion and their relationship with the release of FFAs.

  2. Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

    Science.gov (United States)

    Wilson, M. A.; Pohorille, A.

    1997-01-01

    The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

  3. Dynamics of a solid sphere bouncing on or penetrating through a liquid-air interface

    Science.gov (United States)

    Kim, Seong Jin; Jung, Sunghwan; Lee, Sungyon

    2014-11-01

    In this study, we investigate the dynamics of a solid particle moving from liquid to air through a liquid-air interface. The experimental setup consists of an air-piston system that shoots a solid particle into water towards the free surface from below. Experimental results indicate that the particle either penetrates or bounces back depending on the particle size, impact speed, and surface tension. In particular, the particle needs to overcome the resistive interfacial forces in order to penetrate through the liquid-air interface. This transition from bouncing to penetration regimes is captured theoretically by conducting a simple force balance and is further compared with experiments.

  4. Modelling of windmill induction generators in dynamic simulation programs

    DEFF Research Database (Denmark)

    Akhmatov, Vladislav; Knudsen, Hans

    1999-01-01

    . It is shown that it is possible to include a transient model in dynamic stability programs and thus obtain correct results also in dynamic stability programs. A mechanical model of the shaft system has also been included in the generator model...... with and without a model of the mechanical shaft. The reason for the discrepancies are explained, and it is shown that the phenomenon is due partly to the presence of DC offset currents in the induction machine stator, and partly to the mechanical shaft system of the wind turbine and the generator rotor......For AC networks with large amounts of induction generators-in case of e.g. windmills-the paper demonstrates a significant discrepancy in the simulated voltage recovery after faults in weak networks, when comparing result obtained with dynamic stability programs and transient programs, respectively...

  5. Dynamics of rigid microparticles at the interface of co-flowing immiscible liquids in a microchannel.

    Science.gov (United States)

    Jayaprakash, K S; Banerjee, U; Sen, A K

    2017-05-01

    We report the dynamical migration behavior of rigid polystyrene microparticles at an interface of co-flowing streams of primary CP1 (aqueous) and secondary CP2 (oils) immiscible phases at low Reynolds numbers (Re) in a microchannel. The microparticles initially suspended in the CP1 either continue to flow in the bulk CP1 or migrate across the interface into CP2, when the stream width of the CP1 approaches the diameter of the microparticles. Experiments were performed with different secondary phases and it is found that the migration criterion depends on the sign of the spreading parameter S and the presence of surfactant at the interface. To substantiate the migration criterion, experiments were also carried out by suspending the microparticles in CP2 (oil phase). Our study reveals that in case of aqueous-silicone oil combination, the microparticles get attached to the interface since S90°. For complete detachment of microparticles from the interface into the secondary phase, additional energy ΔG is needed. We discuss the role of interfacial perturbation, which causes detachment of microparticles from the interface. In case of mineral and olive oils, the surfactants present at the interface prevents attachment of the microparticles to the interface due to the repulsive disjoining pressure. Finally, using a aqueous-silicone oil system, we demonstrate size based sorting of microparticles of size 25μm and 15μm respectively from that of 15μm and 10μm and study the variation of separation efficiency η with the ratio of the width of the aqueous stream to the diameter of the microparticles ρ.

  6. Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

    Science.gov (United States)

    Benjamin, Ilan; Pohorille, Andrew

    1993-01-01

    The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

  7. Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

    Science.gov (United States)

    Benjamin, Ilan; Pohorille, Andrew

    1993-01-01

    The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

  8. METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations

    Science.gov (United States)

    Biarnés, Xevi; Pietrucci, Fabio; Marinelli, Fabrizio; Laio, Alessandro

    2012-01-01

    We present a new computational tool, METAGUI, which extends the VMD program with a graphical user interface that allows constructing a thermodynamic and kinetic model of a given process simulated by large-scale molecular dynamics. The tool is specially designed for analyzing metadynamics based simulations. The huge amount of diverse structures generated during such a simulation is partitioned into a set of microstates (i.e. structures with similar values of the collective variables). Their relative free energies are then computed by a weighted-histogram procedure and the most relevant free energy wells are identified by diagonalization of the rate matrix followed by a commitor analysis. All this procedure leads to a convenient representation of the metastable states and long-time kinetics of the system which can be compared with experimental data. The tool allows to seamlessly switch between a collective variables space representation of microstates and their atomic structure representation, which greatly facilitates the set-up and analysis of molecular dynamics simulations. METAGUI is based on the output format of the PLUMED plugin, making it compatible with a number of different molecular dynamics packages like AMBER, NAMD, GROMACS and several others. The METAGUI source files can be downloaded from the PLUMED web site ( http://www.plumed-code.org). Program summaryProgram title: METAGUI Catalogue identifier: AEKH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 117 545 No. of bytes in distributed program, including test data, etc.: 8 516 203 Distribution format: tar.gz Programming language: TK/TCL, Fortran Computer: Any computer with a VMD installation and capable of running an executable produced by a gfortran compiler Operating

  9. Dynamic modeling, simulation and control of energy generation

    CERN Document Server

    Vepa, Ranjan

    2013-01-01

    This book addresses the core issues involved in the dynamic modeling, simulation and control of a selection of energy systems such as gas turbines, wind turbines, fuel cells and batteries. The principles of modeling and control could be applied to other non-convention methods of energy generation such as solar energy and wave energy.A central feature of Dynamic Modeling, Simulation and Control of Energy Generation is that it brings together diverse topics in thermodynamics, fluid mechanics, heat transfer, electro-chemistry, electrical networks and electrical machines and focuses on their appli

  10. GIS based generation of dynamic hydrological and land patch simulation models for rural watershed areas

    Directory of Open Access Journals (Sweden)

    M. Varga

    2016-03-01

    Full Text Available This paper introduces a GIS based methodology to generate dynamic process model for the simulation based analysis of a sensitive rural watershed. The Direct Computer Mapping (DCM based solution starts from GIS layers and, via the graph interpretation and graphical edition of the process network, the expert interface is able to integrate the field experts’ knowledge in the computer aided generation of the simulation model. The methodology was applied and tested for the Southern catchment basin of Lake Balaton, Hungary. In the simplified hydrological model the GIS description of nine watercourses, 121 water sections, 57 small lakes and 20 Lake Balaton compartments were mapped through the expert interface to the dynamic databases of the DCM model. The hydrological model involved precipitation, evaporation, transpiration, runoff, infiltration. The COoRdination of INformation on the Environment (CORINE land cover based simplified “land patch” model considered the effect of meteorological and hydrological scenarios on freshwater resources in the land patches, rivers and lakes. The first results show that the applied model generation methodology helps to build complex models, which, after validation can support the analysis of various land use, with the consideration of environmental aspects.

  11. Crack propagation through adhesive interface in glass driven by dynamic loading

    Science.gov (United States)

    Park, Hwun

    Dynamic crack behaviors at glass interfaces were investigated to understand dynamic failure mechanisms of glass. To produce highly intensive and rapidly increasing loading, glass specimens jointed with epoxy adhesive in edge-to-edge configurations were impacted on their notched edges with plastic projectiles. Cracks developed from the notch and propagated into the interfaces between glass plates at the maximum speed. The patterns of crack propagation through the interfaces were observed to depend on the interface's conditions. Crack propagation stops at the interface where no adhesive was applied. The crack penetrates through the interface where two glass plates were bonded directly without any space. If the interface has finite thickness of an adhesive layer, a crack passing through the interface branches into multiple cracks immediately when it extends to the second glass plate. Both of the slow crack speed in the epoxy adhesive and resistance for crack initiation in the second glass account for the delay in crack propagation at the interface. The surface conditions of glass at the interface affect the resistance for crack initiation. Mirror-like polished surfaces have better resistance than rough surfaces trimmed by a water jet. If the polished surface is etched with hydrofluoric acid to remove surface flaws, the glass surfaces have higher strength and resistance for damage. This etched glass even ceases crack propagation completely with a sufficiently thick adhesive layer. Crack branching has been an open topic. Exact explanation has not been given yet. As the consistent shape of crack branching are created with the proposed method, diagnostics experiments were conducted to reveal the nature of crack branching. To investigate interaction between stress propagation and crack branching, stress histories synchronizing with high speed images were measured. Two types of specimen were used to vary stress distribution during crack propagation. The apex angle of

  12. Telomere dynamics may link stress exposure and ageing across generations.

    Science.gov (United States)

    Haussmann, Mark F; Heidinger, Britt J

    2015-11-01

    Although exposure to stressors is known to increase disease susceptibility and accelerate ageing, evidence is accumulating that these effects can span more than one generation. Stressors experienced by parents have been reported to negatively influence the longevity of their offspring and even grand offspring. The mechanisms underlying these long-term, cross-generational effects are still poorly understood, but we argue here that telomere dynamics are likely to play an important role. In this review, we begin by surveying the current connections between stress and telomere dynamics. We then lay out the evidence that exposure to stressors in the parental generation influences telomere dynamics in offspring and potentially subsequent generations. We focus on evidence in mammalian and avian studies and highlight several promising areas where our understanding is incomplete and future investigations are critically needed. Understanding the mechanisms that link stress exposure across generations requires interdisciplinary studies and is essential to both the biomedical community seeking to understand how early adversity impacts health span and evolutionary ecologists interested in how changing environmental conditions are likely to influence age-structured population dynamics.

  13. Nonlinear dynamics theory on the steady state interface pattern during solidification of a dilute binary alloy

    Institute of Scientific and Technical Information of China (English)

    王自东; 胡汉起

    1997-01-01

    The nonlinear dynamics equations of the time dependence of the perturbation amplitude of the solid/ liquid interface during unidirectional solidification of a dilute binary alloy are established. The solutions to these equations are obtained, and the condition of the initial steady state growth of the cellular and dendritic structure after the planar solid/liquid interface bifurcates (mGc> G) with the increase of the growth rate is given. The condition of the steady state growth of fine cellular and dendritic structure in the beginning after the coarse dendrites bifurcate ( mGc<Γw2 + G) under the rapid solidification is obtained. The relationship of the steady state cell and dendrite tip radius, the perturbation amplitude and wavelength at the solid/liquid interface is presented.

  14. Analytical generation of the dynamical equations for mechanical manipulators

    Directory of Open Access Journals (Sweden)

    Geir Horn

    1995-07-01

    Full Text Available A package to generate the symbolic dynamic equations describing the relation between forces and movements for serial mechanical linkages with rigid constituents is presented. The relative movement between the rigid parts is assumed to be either a rotation about an axis or a translation along an axis. Two algorithms are implemented, a Lagrange-Euler method and a Newton-Euler method. The former can be used to solve both the inverse and the forward dynamics problems, while the latter requires fewer arithmetical operations but only allows solution of the inverse dynamics problem. Two test examples are presented, the double pendulum and the modified Stanford manipulator.

  15. Dynamic Range Analysis of the Phase Generated Carrier Demodulation Technique

    Directory of Open Access Journals (Sweden)

    M. J. Plotnikov

    2014-01-01

    Full Text Available The dependence of the dynamic range of the phase generated carrier (PGC technique on low-pass filters passbands is investigated using a simulation model. A nonlinear character of this dependence, which could lead to dynamic range limitations or measurement uncertainty, is presented for the first time. A detailed theoretical analysis is provided to verify the simulation results and these results are consistent with performed calculations. The method for the calculation of low-pass filters passbands according to the required dynamic range upper limit is proposed.

  16. Dynamic Frames Based Generation of 3D Scenes and Applications

    OpenAIRE

    Kvesić, Anton; Radošević, Danijel; Orehovački, Tihomir

    2015-01-01

    Modern graphic/programming tools like Unity enables the possibility of creating 3D scenes as well as making 3D scene based program applications, including full physical model, motion, sounds, lightning effects etc. This paper deals with the usage of dynamic frames based generator in the automatic generation of 3D scene and related source code. The suggested model enables the possibility to specify features of the 3D scene in a form of textual specification, as well as exporting such features ...

  17. Efficient charge generation by relaxed charge-transfer states at organic interfaces

    Science.gov (United States)

    Vandewal, Koen; Albrecht, Steve; Hoke, Eric T.; Graham, Kenneth R.; Widmer, Johannes; Douglas, Jessica D.; Schubert, Marcel; Mateker, William R.; Bloking, Jason T.; Burkhard, George F.; Sellinger, Alan; Fréchet, Jean M. J.; Amassian, Aram; Riede, Moritz K.; McGehee, Michael D.; Neher, Dieter; Salleo, Alberto

    2014-01-01

    Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy.

  18. Real-Time Terrain Storage Generation from Multiple Sensors towards Mobile Robot Operation Interface

    Directory of Open Access Journals (Sweden)

    Wei Song

    2014-01-01

    Full Text Available A mobile robot mounted with multiple sensors is used to rapidly collect 3D point clouds and video images so as to allow accurate terrain modeling. In this study, we develop a real-time terrain storage generation and representation system including a nonground point database (PDB, ground mesh database (MDB, and texture database (TDB. A voxel-based flag map is proposed for incrementally registering large-scale point clouds in a terrain model in real time. We quantize the 3D point clouds into 3D grids of the flag map as a comparative table in order to remove the redundant points. We integrate the large-scale 3D point clouds into a nonground PDB and a node-based terrain mesh using the CPU. Subsequently, we program a graphics processing unit (GPU to generate the TDB by mapping the triangles in the terrain mesh onto the captured video images. Finally, we produce a nonground voxel map and a ground textured mesh as a terrain reconstruction result. Our proposed methods were tested in an outdoor environment. Our results show that the proposed system was able to rapidly generate terrain storage and provide high resolution terrain representation for mobile mapping services and a graphical user interface between remote operators and mobile robots.

  19. Real-time terrain storage generation from multiple sensors towards mobile robot operation interface.

    Science.gov (United States)

    Song, Wei; Cho, Seoungjae; Xi, Yulong; Cho, Kyungeun; Um, Kyhyun

    2014-01-01

    A mobile robot mounted with multiple sensors is used to rapidly collect 3D point clouds and video images so as to allow accurate terrain modeling. In this study, we develop a real-time terrain storage generation and representation system including a nonground point database (PDB), ground mesh database (MDB), and texture database (TDB). A voxel-based flag map is proposed for incrementally registering large-scale point clouds in a terrain model in real time. We quantize the 3D point clouds into 3D grids of the flag map as a comparative table in order to remove the redundant points. We integrate the large-scale 3D point clouds into a nonground PDB and a node-based terrain mesh using the CPU. Subsequently, we program a graphics processing unit (GPU) to generate the TDB by mapping the triangles in the terrain mesh onto the captured video images. Finally, we produce a nonground voxel map and a ground textured mesh as a terrain reconstruction result. Our proposed methods were tested in an outdoor environment. Our results show that the proposed system was able to rapidly generate terrain storage and provide high resolution terrain representation for mobile mapping services and a graphical user interface between remote operators and mobile robots.

  20. Efficient charge generation by relaxed charge-transfer states at organic interfaces

    KAUST Repository

    Vandewal, Koen

    2013-11-17

    Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy. © 2014 Macmillan Publishers Limited.

  1. Toward a simple molecular understanding of sum frequency generation at air-water interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Noah-Vanhoucke, Joyce; Smith, Jared D.; Geissler, Phillip L.

    2009-01-13

    Second-order vibrational spectroscopies successfully isolate signals from interfaces, but they report on intermolecular structure in a complicated and indirect way. Here we adapt a perspective on vibrational response developed for bulk spectroscopies to explore the microscopic fluctuations to which sum frequency generation (SFG), a popular surface-specific measurement, is most sensitive. We focus exclusively on inhomogeneous broadening of spectral susceptibilities for OH stretching of HOD as a dilute solute in D{sub 2}O. Exploiting a simple connection between vibrational frequency shifts and an electric field variable, we identify several functions of molecular orientation whose averages govern SFG. The frequency-dependence of these quantities is well captured by a pair of averages, involving alignment of OH and OD bonds with the surface normal at corresponding values of the electric field. The approximate form we obtain for SFG susceptibility highlights a dramatic sensitivity to the way a simulated liquid slab is partitioned for calculating second-order response.

  2. Molecular interactions of proteins and peptides at interfaces studied by sum frequency generation vibrational spectroscopy.

    Science.gov (United States)

    Liu, Yuwei; Jasensky, Joshua; Chen, Zhan

    2012-01-31

    Interfacial peptides and proteins are critical in many biological processes and thus are of interest to various research fields. To study these processes, surface sensitive techniques are required to completely describe different interfacial interactions intrinsic to many complicated processes. Sum frequency generation (SFG) spectroscopy has been developed into a powerful tool to investigate these interactions and mechanisms of a variety of interfacial peptides and proteins. It has been shown that SFG has intrinsic surface sensitivity and the ability to acquire conformation, orientation, and ordering information about these systems. This paper reviews recent studies on peptide/protein-substrate interactions, peptide/protein-membrane interactions, and protein complexes at interfaces and demonstrates the ability of SFG on unveiling the molecular pictures of complicated interfacial biological processes. © 2011 American Chemical Society

  3. Molecular dynamics simulation of protein adsorption at fluid interfaces: a comparison of all-atom and coarse-grained models.

    Science.gov (United States)

    Euston, Stephen R

    2010-10-11

    The adsorption of LTP at the decane-water interface was modeled using all-atom and coarse-grained (CG) molecular dynamics simulations. The CG model (300 ns simulation, 1200 ns scaled time) generates equilibrium adsorbed conformations in about 12 h, whereas the equivalent 1200 ns simulation would take about 300 days for the all-atom model. In both models the LTP molecule adsorbs with α-helical regions parallel to the interface with an average tilt angle normal to the interface of 73° for the all-atom model and 62° for the CG model. In the all-atom model, the secondary structure of the LTP is conserved upon adsorption. A considerable proportion of the N-terminal loop of LTP can be found in the decane phase for the all-atom model, whereas in the CG model the protein only penetrates as far as the mixed water-decane interfacial region. This difference may arise due to the different schemes used to parametrize force field parameters in the two models.

  4. First-Principles Simulation of Hot Electron Dynamics at Silicon-Molecule Interfaces

    Science.gov (United States)

    Li, Lesheng; Kanai, Yosuke; Kanai Group Team

    2015-03-01

    Hot carrier relaxation process at an interface between semiconductor and molecular ligands is of great importance for a number of technological applications ranging from photo-electrochemical cells to quantum-dot light emitting diodes. Although a number of spectroscopic experiments suggest important role of molecular ligands at surface in the hot carrier relaxation, a quantitative understanding has not been developed. We investigate the hot electron relaxation process through synergetic use of first-principles molecular dynamics (FPMD), fewest switch surface hopping (FSSH) algorithm, and GW calculations. Using FSSH stochastic dynamics simulation based on non-adiabatic couplings from FPMD and quasi-particle energy level alignment at the interface, we investigate the role of molecular passivation at silicon (111) surface as a representative example. We will discuss how different types of molecules influence the relaxation process and elucidate important factors controlling the relaxation time scale.

  5. Shape-Tunable Charge Carrier Dynamics at the Interfaces between Perovskite Nanocrystals and Molecular Acceptors

    KAUST Repository

    Ahmed, Ghada H.

    2016-09-19

    Hybrid organic/inorganic perovskites have recently emerged as an important class of materials and have exhibited remarkable performance in photovoltaics. To further improve their device efficiency, an insightful understanding of the interfacial charge transfer (CT) process is required. Here, we report the first direct experimental observation of the tremendous effect that the shape of perovskite nanocrystals (NCs) has on interfacial CT in the presence of a molecular acceptor. A dramatic change in CT dynamics at the interfaces of three different NC shapes, spheres, platelets, and cubes, is recorded. Our results clearly demonstrate that the mechanism of CT is significantly affected by the NC shape. More importantly, the results demonstrate that complexation on the NC surface acts as an additional driving force not only to tune the CT dynamics but also to control the reaction mechanism at the interface. This observation opens a new venue for further developing perovskite NCs-based applications.

  6. An extensible interface for QM/MM molecular dynamics simulations with AMBER.

    Science.gov (United States)

    Götz, Andreas W; Clark, Matthew A; Walker, Ross C

    2014-01-15

    We present an extensible interface between the AMBER molecular dynamics (MD) software package and electronic structure software packages for quantum mechanical (QM) and mixed QM and classical molecular mechanical (MM) MD simulations within both mechanical and electronic embedding schemes. With this interface, ab initio wave function theory and density functional theory methods, as available in the supported electronic structure software packages, become available for QM/MM MD simulations with AMBER. The interface has been written in a modular fashion that allows straight forward extensions to support additional QM software packages and can easily be ported to other MD software. Data exchange between the MD and QM software is implemented by means of files and system calls or the message passing interface standard. Based on extensive tests, default settings for the supported QM packages are provided such that energy is conserved for typical QM/MM MD simulations in the microcanonical ensemble. Results for the free energy of binding of calcium ions to aspartate in aqueous solution comparing semiempirical and density functional Hamiltonians are shown to demonstrate features of this interface.

  7. Capturing the transient species at the electrode-electrolyte interface by in situ dynamic molecular imaging

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Jiachao; Zhou, Yufan; Hua, Xin; Liu, Songqin; Zhu, Zihua; Yu, Xiao-Ying

    2016-09-01

    The electrochemical interface between the solid electrode and liquid electrolyte has long been studied because of its importance in electrical energy storage, material synthesis, catalysis, and energy conversions.1 However, such interfaces are complex and extremely difficult to observe directly and are poorly under-stood due to lack of true in situ tools.2 Although electrochemical techniques have been widely used to investigate such interfaces, they are based on macroscopic models or current changes that could not provide direct ionic and molecular information of the interfacial structure. Many in situ and ex situ spectroscopy and microscopy techniques have been used to study the solid–liquid (s–l) interface.3,4 In situ TEM in sealed liquid cells has notably become a popular choice to provide structural information of s–l at the atomic level.5,6 However, real-time spatial mapping of the ionic and molecular intermediate species at the dynamic inter-face still remains a key challenge.

  8. Molecular order at polymer interfaces measured by broad-bandwidth vibrationally-resolved sum frequency generation spectroscopy.

    Science.gov (United States)

    Wilson, Philip T.; Briggman, Kimberly A.; Stephenson, John C.; Wallace, William E.; Richter, Lee J.

    2001-03-01

    Broad-bandwidth vibrationally-resolved sum frequency generation (VR-SFG)spectroscopy has been used to measure the molecular orientation distribution at polymer/dielectric interfaces. A novel three layer microcavity structure of polystyrene (i.e.,PS)/spin-on hydrogen silsesquioxane dielectric (i.e.,spin-on glass)/Au has been developed in which manipulation of Fresnel factors through the variation of dielectric thickness allows unique spectroscopic study of either the free or buried polymer interface. Chemically specific VR-SFG spectroscopy of the phenyl groups of PS reveals opposite absolute orientations of these groups for the two interfaces, each directed away from the bulk of the PS film.

  9. Effective action approach to dynamical generation of fermion mixing

    CERN Document Server

    Blasone, Massimo; Smaldone, Luca

    2016-01-01

    In this paper we discuss a mechanism for the dynamical generation of flavor mixing, in the framework of the Nambu--Jona Lasinio model. Our approach is illustrated both with the conventional operatorial formalism and with functional integral and ensuing one-loop effective action. The results obtained are briefly discussed.

  10. Waste pretreatment and interfacing system dynamic simulation model (ITHINK model) FY-96 year-end report

    Energy Technology Data Exchange (ETDEWEB)

    Harmsen, R.W.

    1996-09-30

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation (ITHINK) Model (see WHC-SD-WM-DR-013) was originally created to investigate the required pretreatment facility processing rates required to meet the Tri-Party Agreement (TPA) waste vitrification milestones. The TPA milestones are satisfied by retrieving the TX tank farm (salt cake) single-shell tanks (SSTs)first and by utilizing a relatively constant retrieval rate to the year 2018 when retrieval is completed.

  11. DYNAMIC PROPAGATION PROBLEM ON DUGDALE MODEL OF MODE Ⅲ INTERFACE CRACK

    Institute of Scientific and Technical Information of China (English)

    L(U) Nian-chun; CHENG Yun-hong; TIAN Xiu-bo; CHENG Jin

    2005-01-01

    By the theory of complex functions, the dynamic propagation problem on Dugdale model of mode Ⅲ interface crack for nonlinear characters of materials was studied. The general expressions of analytical solutions are obtained by the methods of self-similar functions. The problems dealt with can be easily transformed into RiemannHilbert problems and their closed solutions are attained rather simply by this approach.After those solutions were utilized by superposition theorem, the solutions of arbitrarily complex problems could be obtained.

  12. Molecular dynamics study of the Cu-water interface in the presence of chlorine

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Y.; Mazzolo, A.; Halley, J.W. [Univ. of Minnesota, Minneapolis, MN (United States). School of Physics and Astronomy; Price, D.L. [Univ. of Memphis, TN (United States). Dept. of Physics

    1998-05-01

    As part of a program to model and explain the sensitivity of electron transfer reactions at metal interfaces to trace amounts of chloride in aqueous solutions, preliminary results on a direct dynamics model for the adsorption of chloride ion on a copper 100 surface in water are reported. The model predicts the charge state of the chlorine in water and vacuum correctly, but gives a solvation energy which is too large. Possible reasons for this are discussed.

  13. 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.

  14. Dynamics of the BH3-Only Protein Binding Interface of Bcl-xL.

    Science.gov (United States)

    Liu, Xiaorong; Beugelsdijk, Alex; Chen, Jianhan

    2015-09-01

    The balance and interplay between pro-death and pro-survival members of the B-cell lymphoma-2 (Bcl-2) family proteins play key roles in regulation of the mitochondrial pathway of programmed cell death. Recent NMR and biochemical studies have revealed that binding of the proapoptotic BH3-only protein PUMA induces significant unfolding of antiapoptotic Bcl-xL at the interface, which in turn disrupts the Bcl-xL/p53 interaction to activate apoptosis. However, the molecular mechanism of such regulated unfolding of Bcl-xL is not fully understood. Analysis of the existing Protein Data Bank structures of Bcl-xL in both bound and unbound states reveal substantial intrinsic heterogeneity at its BH3-only protein binding interface. Large-scale atomistic simulations were performed in explicit solvent for six representative structures to further investigate the intrinsic conformational dynamics of Bcl-xL. The results support that the BH3-only protein binding interface of Bcl-xL is much more dynamic compared to the rest of the protein, both unbound and when bound to various BH3-only proteins. Such intrinsic interfacial conformational dynamics likely provides a physical basis that allows Bcl-xL to respond sensitively to detailed biophysical properties of the ligand. The ability of Bcl-xL to retain or even enhance dynamics at the interface in bound states could further facilitate the regulation of its interactions with various BH3-only proteins such as through posttranslational modifications. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  15. Dynamics of surfactant sorption at the air/water interface: continuous-flow tensiometry.

    Science.gov (United States)

    Svitova, T F; Wetherbee, M J; Radke, C J

    2003-05-01

    Dynamic interfacial tensiometry, gauged by axisymmetric drop shape analysis of static drops or bubbles, provides useful information on surfactant adsorption kinetics. However, the traditional pendant-drop methodology is not readily amenable to the study of desorption kinetics. Thus, the question of sorption reversibility is difficult to assess by this technique. We extend classical pendant/sessile drop dynamic tensiometry by immersing a sessile bubble in a continuously mixed optical cell. Ideal-mixed conditions are established by stirring and by constant flow through the cell. Aqueous surface-active-agent solutions are either supplied to the cell (loading) or removed from the cell by flushing with water (washout), thereby allowing study of both adsorption and desorption kinetics. Well-mixed conditions and elimination of any mass transfer resistance permit direct identification of sorption kinetic barriers to and from the external aqueous phase with time constants longer than the optical-cell residence time. The monodisperse nonionic surfactant ethoxy dodecyl alcohol (C(12)E(5)), along with cationic cetyltrimethyl ammonium bromide (CTAB) in the presence of added salt, adsorbs and desorbs instantaneously at the air/water interface. In these cases, the experimentally observed dynamic-tension curves follow the local-equilibrium model precisely for both loading and washout. Accordingly, these surfactants below their critical micelle concentrations (CMC) exhibit no detectable sorption-activation barriers on time scales of order a min. However, the sorption dynamics of dilute CTAB in the absence of electrolyte is markedly different from that in the presence of KBr. Here CTAB desorption occurs at local equilibrium, but the adsorption rate is kinetically limited, most likely due to an electrostatic barrier arising as the charged surfactant accumulates at the interface. The commercial, polydisperse nonionic surfactant ethoxy nonylphenol (NP9) loads in good agreement with

  16. Computer simulation study of surface wave dynamics at the crystal--melt interface

    CERN Document Server

    Benet, Jorge; Sanz, Eduardo

    2014-01-01

    We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the processes involved in the relaxation of surface waves are characterized by distinct time scales: a slow one related to the continuous recrystallization and melting, that is governed by capillary forces; and a fast one which we suggest to be due to a combination of processes that quickly cause small perturbations to the shape of the interface (like e. g. Rayleigh waves, subdiffusion, or attachment/detachment of particles to/from the crystal). The relaxation of surface waves becomes dominated by the slow process as the wavelength increases. Moreover, we see that the slow relaxation is not influenced by the details of the microscopic dynamics. In a time scale characteristic for the diffusion of the liquid phase, the relaxation dynamics of the crystal-melt interface of water is ar...

  17. Phase-field investigation on the non-equilibrium interface dynamics of rapid alloy solidification

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Jeong [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method is a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these

  18. Dynamic investigation of Drosophila myocytes with second harmonic generation microscopy

    Science.gov (United States)

    Greenhalgh, Catherine; Stewart, Bryan; Cisek, Richard; Prent, Nicole; Major, Arkady; Barzda, Virginijus

    2006-09-01

    The functional dynamics and structure of both larval and adult Drosophila melanogaster muscle were investigated with a nonlinear multimodal microscope. Imaging was carried out using a home built microscope capable of recording the multiphoton excitation fluorescence, second harmonic generation, and third harmonic generation signals simultaneously at a scanning rate of up to ~12 frames/sec. The sample was excited by a home built femtosecond Ti:Sapphire laser at 840 nm, or by a Yb-ion doped potassium gadolinium tungstate (Yb:KGW) crystal based oscillator at 1042 nm. There was no observable damage detected in the myocyte after prolonged scanning with either of the lasers. Microscopic second harmonic generation (SHG) appears particularly strong in the myocytes. This allows the fast contraction dynamics of the myocytes to be followed. The larger sarcomere size observed in the larvae myocytes is especially well suited for studying the contraction dynamics. Microscopic imaging of muscle contractions showed different relaxation and contraction rates. The SHG intensities were significantly higher in the relaxed state of the myocyte compared to the contracted state. The imaging also revealed disappearance of SHG signal in highly stretched sarcomeres, indicating that SHG diminishes in the disordered structures. The study illustrates that SHG microscopy, combined with other nonlinear contrast mechanisms, can help to elucidate physiological mechanisms of contraction. This study also provides further insight into the mechanisms of harmonic generation in biological tissue and shows that crystalline arrangement of macromolecules has a determining factor for the high efficiency second harmonic generation from the bulk structures.

  19. Protein dynamics governed by interfaces of high polarity and low packing density.

    Directory of Open Access Journals (Sweden)

    Vladimir Espinosa Angarica

    Full Text Available The folding pathway, three-dimensional structure and intrinsic dynamics of proteins are governed by their amino acid sequences. Internal protein surfaces with physicochemical properties appropriate to modulate conformational fluctuations could play important roles in folding and dynamics. We show here that proteins contain buried interfaces of high polarity and low packing density, coined as LIPs: Light Interfaces of high Polarity, whose physicochemical properties make them unstable. The structures of well-characterized equilibrium and kinetic folding intermediates indicate that the LIPs of the corresponding native proteins fold late and are involved in local unfolding events. Importantly, LIPs can be identified using very fast and uncomplicated computational analysis of protein three-dimensional structures, which provides an easy way to delineate the protein segments involved in dynamics. Since LIPs can be retained while the sequences of the interacting segments diverge significantly, proteins could in principle evolve new functional features reusing pre-existing encoded dynamics. Large-scale identification of LIPS may contribute to understanding evolutionary constraints of proteins and the way protein intrinsic dynamics are encoded.

  20. Dynamic computer-generated nonlinear-optical holograms

    Science.gov (United States)

    Liu, Haigang; Li, Jun; Fang, Xiangling; Zhao, Xiaohui; Zheng, Yuanlin; Chen, Xianfeng

    2017-08-01

    We propose and experimentally demonstrate dynamic nonlinear optical holograms by introducing the concept of computer-generated holograms for second-harmonic generation of a structured fundamental wave with a specially designed wave front. The generation of Laguerre-Gaussian second-harmonic beams is investigated in our experiment. Such a method, which only dynamically controls the wave front of the fundamental wave by a spatial light modulator, does not need domain inversion in nonlinear crystals and hence is a more flexible way to achieve the off-axis nonlinear second-harmonic beams. It can also be adopted in other schemes and has potential applications in nonlinear frequency conversion, optical signal processing, and real-time hologram, etc.

  1. Investigation on the potential generation of ultrafine particles from the tire-road interface

    Science.gov (United States)

    Mathissen, Marcel; Scheer, Volker; Vogt, Rainer; Benter, Thorsten

    2011-11-01

    There has been some discussion in the literature on the generation of ultrafine particles from tire abrasion of studded and non-studded tires tested in the laboratory environment. In the present study, the potential generation of ultrafine particles from the tire road interface was investigated during real driving. An instrumented Sport Utility Vehicle equipped with summer tires was used to measure particle concentrations with high temporal resolution inside the wheel housing while driving on a regular asphalt road. Different driving conditions, i.e., straight driving, acceleration, braking, and cornering were applied. For normal driving conditions no enhanced particle number concentration in the size range 6-562 nm was found. Unusual maneuvers associated with significant tire slip resulted in measurable particle concentrations. The maximum of the size distribution was between 30 and 60 nm. An exponential increase of the particle concentration with velocity was measured directly at the disc brakes for full stop brakings. A tracer gas experiment was carried out to estimate the upper limit of the emission factor during normal straight driving.

  2. i-PI: A Python interface for ab initio path integral molecular dynamics simulations

    Science.gov (United States)

    Ceriotti, Michele; More, Joshua; Manolopoulos, David E.

    2014-03-01

    Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Catalogue identifier: AERN_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AERN_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic

  3. Dynamic changes in thrombin generation in abdominal sepsis in mice.

    Science.gov (United States)

    Wang, Yongzhi; Braun, Oscar O; Zhang, Su; Luo, Lingtao; Norström, Eva; Thorlacius, Henrik

    2014-10-01

    Systemic inflammatory response syndrome and severe infections are associated with major derangements in the coagulation system. The purpose of this study was to examine the dynamic alterations in thrombin generation in abdominal sepsis. Abdominal sepsis was induced by cecal ligation and puncture (CLP) in C57/Bl6 mice. Cecal ligation and puncture caused a systemic inflammatory response, with neutrophil recruitment and tissue damage in the lung as well as thrombocytopenia and leukocytopenia. Thrombin generation, coagulation factors, lung histology, and myeloperoxidase activity was determined 1, 3, 6, and 24 h after induction of CLP. It was found that thrombin generation was increased 1 h after CLP and that thrombin generation started to decrease at 3 h and was markedly reduced 6 and 24 h after CLP induction. Platelet-poor plasma from healthy mice could completely reverse the inhibitory effect of CLP on thrombin generation, suggesting that sepsis caused a decrease in the levels of plasma factors regulating thrombin generation in septic animals. Indeed, it was found that CLP markedly decreased plasma levels of prothrombin, factor V, and factor X at 6 and 24 h. Moreover, we observed that CLP increased plasma levels of activated protein C at 6 h, which returned to baseline levels 24 h after CLP induction. Finally, pretreatment with imipenem/cilastatin attenuated the CLP-evoked decrease in thrombin generation and consumption of prothrombin 24 h after CLP induction. Our novel findings suggest that thrombin generation is initially increased and later decreased in abdominal sepsis. Sepsis-induced reduction in thrombin generation is correlated to changes in the plasma levels of coagulation factors and activated protein C. These findings help explain the dynamic changes in global hemostasis in abdominal sepsis.

  4. The influence of fatty acids on the GpA dimer interface by coarse-grained molecular dynamics simulation.

    Science.gov (United States)

    Flinner, Nadine; Mirus, Oliver; Schleiff, Enrico

    2014-08-15

    The hydrophobic thickness of membranes, which is manly defined by fatty acids, influences the packing of transmembrane domains of proteins and thus can modulate the activity of these proteins. We analyzed the dynamics of the dimerization of Glycophorin A (GpA) by molecular dynamics simulations to describe the fatty acid dependence of the transmembrane region assembly. GpA represents a well-established model for dimerization of single transmembrane helices containing a GxxxG motif in vitro and in silico. We performed simulations of the dynamics of the NMR-derived dimer as well as self-assembly simulations of monomers in membranes composed of different fatty acid chains and monitored the formed interfaces and their transitions. The observed dimeric interfaces, which also include the one known from NMR, are highly dynamic and converted into each other. The frequency of interface formation and the preferred transitions between interfaces similar to the interface observed by NMR analysis strongly depend on the fatty acid used to build the membrane. Molecular dynamic simulations after adaptation of the helix topology parameters to better represent NMR derived structures of single transmembrane helices yielded an enhanced occurrence of the interface determined by NMR in molecular dynamics simulations. Taken together we give insights into the influence of fatty acids and helix conformation on the dynamics of the transmembrane domain of GpA.

  5. The Influence of Fatty Acids on the GpA Dimer Interface by Coarse-Grained Molecular Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Nadine Flinner

    2014-08-01

    Full Text Available The hydrophobic thickness of membranes, which is manly defined by fatty acids, influences the packing of transmembrane domains of proteins and thus can modulate the activity of these proteins. We analyzed the dynamics of the dimerization of Glycophorin A (GpA by molecular dynamics simulations to describe the fatty acid dependence of the transmembrane region assembly. GpA represents a well-established model for dimerization of single transmembrane helices containing a GxxxG motif in vitro and in silico. We performed simulations of the dynamics of the NMR-derived dimer as well as self-assembly simulations of monomers in membranes composed of different fatty acid chains and monitored the formed interfaces and their transitions. The observed dimeric interfaces, which also include the one known from NMR, are highly dynamic and converted into each other. The frequency of interface formation and the preferred transitions between interfaces similar to the interface observed by NMR analysis strongly depend on the fatty acid used to build the membrane. Molecular dynamic simulations after adaptation of the helix topology parameters to better represent NMR derived structures of single transmembrane helices yielded an enhanced occurrence of the interface determined by NMR in molecular dynamics simulations. Taken together we give insights into the influence of fatty acids and helix conformation on the dynamics of the transmembrane domain of GpA.

  6. Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective

    Science.gov (United States)

    Yatsyshin, Petr; Sibley, David N.; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

    2016-11-01

    Classical density functional theory (DFT) is a statistical mechanical framework for the description of fluids at the nanoscale, where the inhomogeneity of the fluid structure needs to be carefully accounted for. By expressing the grand free-energy of the fluid as a functional of the one-body density, DFT offers a theoretically consistent and computationally accessible way to obtain two-phase interfaces and respective interfacial tensions in a ternary solid-liquid-gas system. The dynamic version of DFT (DDFT) can be rigorously derived from the Smoluchowsky picture of the dynamics of colloidal particles in a solvent. It is generally agreed that DDFT can capture the diffusion-driven evolution of many soft-matter systems. In this context, we use DDFT to investigate the dynamic behaviour of two-phase interfaces in both equilibrium and dynamic wetting and discuss the possibility of defining a time-dependent surface tension, which still remains in debate. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from the Engineering and Physical Sciences Research Council of the UK via Grants No. EP/L027186 and EP/L020564.

  7. Dynamic Frames Based Generation of 3D Scenes and Applications

    Directory of Open Access Journals (Sweden)

    Danijel Radošević

    2015-05-01

    Full Text Available Modern graphic/programming tools like Unity enables the possibility of creating 3D scenes as well as making 3D scene based program applications, including full physical model, motion, sounds, lightning effects etc. This paper deals with the usage of dynamic frames based generator in the automatic generation of 3D scene and related source code. The suggested model enables the possibility to specify features of the 3D scene in a form of textual specification, as well as exporting such features from a 3D tool. This approach enables higher level of code generation flexibility and the reusability of the main code and scene artifacts in a form of textual templates. An example of the generated application is presented and discussed.

  8. Molecular dynamics of phenol at the liquid-vapor interface of water

    Science.gov (United States)

    Pohorille, Andrew; Benjamin, Ilan

    1991-01-01

    Results of molecular dynamics calculations on phenol at the water liquid-vapor interface are presented. The density profile of the center of mass of phenol exhibits a maximum 1 A from the Gibbs surface toward the vapor phase, indicating that the molecule is surface-active. Changes in the profile caused by the interface extend 6 A from the Gibbs surface into the liquid, significantly more than change in the density profile of water. The most probable orientation of the solute at the surface is such that its symmetry axis is perpendicular to the interface with the OH substituent pointing toward the liquid. An additional simulation with benzene shows that this molecule at the surface most often adopts orientations parallel to the interface. Deeper in the liquid all the solutes are preferentially ordered perpendicular to the surface. In the interfacial region the orientational preferences of the solute are primarily determined by cavity formation needed to accommodate the hydrophobic portion of the dissolved molecule.

  9. Dynamic Evolution of the Evaporating Liquid-Vapor Interface in Micropillar Arrays.

    Science.gov (United States)

    Antao, Dion S; Adera, Solomon; Zhu, Yangying; Farias, Edgardo; Raj, Rishi; Wang, Evelyn N

    2016-01-19

    Capillary assisted passively pumped thermal management devices have gained importance due to their simple design and reduction in energy consumption. The performance of these devices is strongly dependent on the shape of the curved interface between the liquid and vapor phases. We developed a transient laser interferometry technique to investigate the evolution of the shape of the liquid-vapor interface in micropillar arrays during evaporation heat transfer. Controlled cylindrical micropillar arrays were fabricated on the front side of a silicon wafer, while thin-film heaters were deposited on the reverse side to emulate a heat source. The shape of the meniscus was determined using the fringe patterns resulting from interference of a monochromatic beam incident on the thin liquid layer. We studied the evolution of the shape of the meniscus on these surfaces under various operating conditions including varying the micropillar geometry and the applied heating power. By monitoring the transient behavior of the evaporating liquid-vapor interface, we accurately measured the absolute location and shape of the meniscus and calculated the contact angle and the maximum capillary pressure. We demonstrated that the receding contact angle which determines the capillary pumping limit is independent of the microstructure geometry and the rate of evaporation (i.e., the applied heating power). The results of this study provide fundamental insights into the dynamic behavior of the liquid-vapor interface in wick structures during phase-change heat transfer.

  10. Molecular dynamics of phenol at the liquid-vapor interface of water

    Science.gov (United States)

    Pohorille, Andrew; Benjamin, Ilan

    1991-01-01

    Results of molecular dynamics calculations on phenol at the water liquid-vapor interface are presented. The density profile of the center of mass of phenol exhibits a maximum 1 A from the Gibbs surface toward the vapor phase, indicating that the molecule is surface-active. Changes in the profile caused by the interface extend 6 A from the Gibbs surface into the liquid, significantly more than change in the density profile of water. The most probable orientation of the solute at the surface is such that its symmetry axis is perpendicular to the interface with the OH substituent pointing toward the liquid. An additional simulation with benzene shows that this molecule at the surface most often adopts orientations parallel to the interface. Deeper in the liquid all the solutes are preferentially ordered perpendicular to the surface. In the interfacial region the orientational preferences of the solute are primarily determined by cavity formation needed to accommodate the hydrophobic portion of the dissolved molecule.

  11. Swing Friction Behavior of the Contact Interface Between CoCrMo and UHMWPE Under Dynamic Loading

    Science.gov (United States)

    Chen, Kai; Zhang, Dekun; Yang, Xuehui; Zhang, Xin; Wang, Qingliang; Qi, Jianwei

    2016-12-01

    CoCrMo alloy and UHMWPE have been widely used in knee joint prosthesis implantation materials. In this paper, swing friction behavior of the contact interface between CoCrMo alloy and UHMWPE is studied under dynamic loading. Swing friction characteristic and damage mechanism are discussed. The results show that swing friction coefficients increase with the rising of maximum normal load and swing angular amplitude. Unloading-standing could play alleviative roles in friction and wear to a large degree. As the cycle number gradually increases, the surface roughness of UHMWPE decreases, while the roughness of CoCrMo increases. During the swing friction, the main damage mechanism of CoCrMo is abrasive wear and the main damage mechanisms of UHMWPE are abrasive wear, fatigue wear and plastic deformation. Besides, it is easier to generate surface damages with small angle and heavy load.

  12. Effects of Structured Ionomer Interfaces on Water Diffusion: Molecular Dynamics Simulation Insight

    Science.gov (United States)

    Aryal, Dipak; Perahia, Dvora; Grest, Gary

    The dynamics of solvent molecules across structured ionomers interfaces is crucial to innovative technologies with selective controlled transport. These polymers consist of ionizable blocks facilitating transport tethered to mechanical stability enhancing ones, where their incompatibility drives compounded interfaces. Here water penetration through the interface of an A-B-C-B-A co-polymer is probed by atomistic molecular dynamics simulations where C is a randomly sulfonated polystyrene with sulfonation fractions f = 0 to 0.55, B is poly (ethylene-r-propylene) and A is poly (t-butyl styrene). For f>0, a two-step process with slow diffusion at the early stages is observed where water molecules transverse the hydrophobic rich surface before reaching the hydrophilic regime. Water molecules then diffuse along the percolating network of the ionic center block. Increasing the temperature and sulfonation fraction enhances both the rate of diffusion and the overall water uptake. This work is partially supported by DOE: DE-SC007908.

  13. Characterisation of dynamic couplings at lower limb residuum/socket interface using 3D motion capture.

    Science.gov (United States)

    Tang, Jinghua; McGrath, Michael; Laszczak, Piotr; Jiang, Liudi; Bader, Dan L; Moser, David; Zahedi, Saeed

    2015-12-01

    Design and fitting of artificial limbs to lower limb amputees are largely based on the subjective judgement of the prosthetist. Understanding the science of three-dimensional (3D) dynamic coupling at the residuum/socket interface could potentially aid the design and fitting of the socket. A new method has been developed to characterise the 3D dynamic coupling at the residuum/socket interface using 3D motion capture based on a single case study of a trans-femoral amputee. The new model incorporated a Virtual Residuum Segment (VRS) and a Socket Segment (SS) which combined to form the residuum/socket interface. Angular and axial couplings between the two segments were subsequently determined. Results indicated a non-rigid angular coupling in excess of 10° in the quasi-sagittal plane and an axial coupling of between 21 and 35 mm. The corresponding angular couplings of less than 4° and 2° were estimated in the quasi-coronal and quasi-transverse plane, respectively. We propose that the combined experimental and analytical approach adopted in this case study could aid the iterative socket fitting process and could potentially lead to a new socket design.

  14. Aqueous interfaces with hydrophobic room-temperature ionic liquids: a molecular dynamics study.

    Science.gov (United States)

    Chaumont, A; Schurhammer, R; Wipff, G

    2005-10-13

    We report a molecular dynamics study of the interface between water and (macroscopically) water-immiscible room-temperature ionic liquids "ILs", composed of PF6(-) anions and butyl- versus octyl-substituted methylimidazolium+ cations (noted BMI+ and OMI+). Because the parameters used to simulate the pure ILs were found to exaggerate the water/IL mixing, they have been modified by scaling down the atomic charges, leading to better agreement with the experiment. The comparison of [OMI][PF6] versus [BMI][PF6] ILs demonstrates the importance of the N-alkyl substituent on the extent of solvent mixing and on the nature of the interface. With the most hydrophobic [OMI][PF6] liquid, the "bulk" IL phase is dryer than with the [BMI][PF6] liquid. At the interface, the OMI+ cations retain direct contacts with the bulk IL, whereas the more hydrophilic PF6(-) anions gradually dilute in the local water micro-environment and are thus isolated from the "bulk" IL. The interfacial OMI+ cations are ordered with their imidazolium moiety pointing toward the aqueous side and their octyl chains toward the IL side of the interface. With the [BMI][PF6] liquid, the system gradually evolves from an IL-rich to a water-rich medium, leading to an ill-defined interfacial domain with high intersolvent mixing. As a result, the BMI+ cations are isotropically oriented "at the interface". Because the imidazolium cations are more hydrophobic than the PF6(-) anions, the charge distribution at the interface is heterogeneous, leading to a positive electrostatic potential at the interface with the two studied ILs. Mixing-demixing simulations on [BMI][PF6]/water mixtures are also reported, comparing Ewald versus reaction field treatments of electrostatics. Phase separation is very slow (at least 30 ns), in marked contrast with mixtures involving classical organic liquids, which separate in less than 0.5 ns at the microscopic level. The results allow us to better understand the specificity of the aqueous

  15. Dynamic light scattering on bioconjugated laser generated gold nanoparticles.

    Science.gov (United States)

    Zimbone, Massimo; Baeri, Pietro; Calcagno, Lucia; Musumeci, Paolo; Contino, Annalinda; Barcellona, Maria Luisa; Bonaventura, Gabriele

    2014-01-01

    Gold nanoparticles (AuNPs) conjugated to DNA are widely used for biomedical targeting and sensing applications. DNA functionalization is easily reached on laser generated gold nanoparticles because of their unique surface chemistry, not reproducible by other methods. In this context, we present an extensive investigation concerning the attachment of DNA to the surface of laser generated nanoparticles using Dynamic Light Scattering and UV-Vis spectroscopy. The DNA conjugation is highlighted by the increase of the hydrodynamic radius and by the UV-Vis spectra behavior. Our investigation indicates that Dynamic Light Scattering is a suitable analytical tool to evidence, directly and qualitatively, the binding between a DNA molecule and a gold nanoparticle, therefore it is ideal to monitor changes in the conjugation process when experimental conditions are varied.

  16. Dynamic light scattering on bioconjugated laser generated gold nanoparticles.

    Directory of Open Access Journals (Sweden)

    Massimo Zimbone

    Full Text Available Gold nanoparticles (AuNPs conjugated to DNA are widely used for biomedical targeting and sensing applications. DNA functionalization is easily reached on laser generated gold nanoparticles because of their unique surface chemistry, not reproducible by other methods. In this context, we present an extensive investigation concerning the attachment of DNA to the surface of laser generated nanoparticles using Dynamic Light Scattering and UV-Vis spectroscopy. The DNA conjugation is highlighted by the increase of the hydrodynamic radius and by the UV-Vis spectra behavior. Our investigation indicates that Dynamic Light Scattering is a suitable analytical tool to evidence, directly and qualitatively, the binding between a DNA molecule and a gold nanoparticle, therefore it is ideal to monitor changes in the conjugation process when experimental conditions are varied.

  17. Numerical study of the mechanism of wavy interface generation in explosive welding; Bakuhatsu yosetsu ni okeru hajo kaimen keisei kiko ni kansuru kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    Abe, A. [Kobe University of Mercantile Marine, Kobe (Japan)

    1996-07-21

    Wavy interface generation is an interesting characteristic of explosive welding. There have been many theoretical and experimental discussions of the mechanism of wavy interface generation but there is no consensus of opinion as yet. We report a numerical approach to the analysis of the mechanism of interface wave generation in explosive welding. The phenomena of the interface wave generation are calculated using a two-dimensional finite difference scheme for elastic-plastic materials. In this simulation the equations for a symmetric collision between copper plates are solved. The concept behind this study is that the wavy interface and vortex streets are caused by the velocity distribution of shear flow and periodic disturbances at the interface. The calculation results show the deformation process of the wavy interface and we obtain qualitative agreements between numerical and experimental results. 13 refs., 10 figs., 1 tab.

  18. Automating the generation of finite element dynamical cores with Firedrake

    Science.gov (United States)

    Ham, David; Mitchell, Lawrence; Homolya, Miklós; Luporini, Fabio; Gibson, Thomas; Kelly, Paul; Cotter, Colin; Lange, Michael; Kramer, Stephan; Shipton, Jemma; Yamazaki, Hiroe; Paganini, Alberto; Kärnä, Tuomas

    2017-04-01

    The development of a dynamical core is an increasingly complex software engineering undertaking. As the equations become more complete, the discretisations more sophisticated and the hardware acquires ever more fine-grained parallelism and deeper memory hierarchies, the problem of building, testing and modifying dynamical cores becomes increasingly complex. Here we present Firedrake, a code generation system for the finite element method with specialist features designed to support the creation of geoscientific models. Using Firedrake, the dynamical core developer writes the partial differential equations in weak form in a high level mathematical notation. Appropriate function spaces are chosen and time stepping loops written at the same high level. When the programme is run, Firedrake generates high performance C code for the resulting numerics which are executed in parallel. Models in Firedrake typically take a tiny fraction of the lines of code required by traditional hand-coding techniques. They support more sophisticated numerics than are easily achieved by hand, and the resulting code is frequently higher performance. Critically, debugging, modifying and extending a model written in Firedrake is vastly easier than by traditional methods due to the small, highly mathematical code base. Firedrake supports a wide range of key features for dynamical core creation: A vast range of discretisations, including both continuous and discontinuous spaces and mimetic (C-grid-like) elements which optimally represent force balances in geophysical flows. High aspect ratio layered meshes suitable for ocean and atmosphere domains. Curved elements for high accuracy representations of the sphere. Support for non-finite element operators, such as parametrisations. Access to PETSc, a world-leading library of programmable linear and nonlinear solvers. High performance adjoint models generated automatically by symbolically reasoning about the forward model. This poster will present

  19. Dynamical mean field theory of optical third harmonic generation

    OpenAIRE

    Jafari, S. A.; Tohyama, T.; Maekawa, S.

    2006-01-01

    We formulate the third harmonic generation (THG) within the dynamical mean field theory (DMFT) approximation of the Hubbard model. In the limit of large dimensions, where DMFT becomes exact, the vertex corrections to current vertices are identically zero, and hence the calculation of the THG spectrum reduces to a time-ordered convolution, followd by appropriate analytic continuuation. We present the typical THG spectrum of the Hubbard model obtained by this method. Within our DMFT calculation...

  20. Structure and dynamics of single hydrophobic/ionic heteropolymers at the vapor-liquid interface of water.

    Science.gov (United States)

    Vembanur, Srivathsan; Venkateshwaran, Vasudevan; Garde, Shekhar

    2014-04-29

    We focus on the conformational stability, structure, and dynamics of hydrophobic/charged homopolymers and heteropolymers at the vapor-liquid interface of water using extensive molecular dynamics simulations. Hydrophobic polymers collapse into globular structures in bulk water but unfold and sample a broad range of conformations at the vapor-liquid interface of water. We show that adding a pair of charges to a hydrophobic polymer at the interface can dramatically change its conformations, stabilizing hairpinlike structures, with molecular details depending on the location of the charged pair in the sequence. The translational dynamics of homopolymers and heteropolymers are also different, whereas the homopolymers skate on the interface with low drag, the tendency of charged groups to remain hydrated pulls the heteropolymers toward the liquid side of the interface, thus pinning them, increasing drag, and slowing the translational dynamics. The conformational dynamics of heteropolymers are also slower than that of the homopolymer and depend on the location of the charged groups in the sequence. Conformational dynamics are most restricted for the end-charged heteropolymer and speed up as the charge pair is moved toward the center of the sequence. We rationalize these trends using the fundamental understanding of the effects of the interface on primitive pair-level interactions between two hydrophobic groups and between oppositely charged ions in its vicinity.

  1. Spontaneous assembly of HSP90 inhibitors at water/octanol interface: A molecular dynamics simulation study

    Science.gov (United States)

    Zolghadr, Amin Reza; Boroomand, Samaneh

    2017-02-01

    Drug absorption at an acceptable dose depends on the pair of solubility and permeability. There are many potent therapeutics that are not active in vivo, presumably due to the lack of capability to cross the cell membrane. Molecular dynamics simulation of radicicol, diol-radicicol, cyclopropane-radicicol and 17-DMAG were performed at water/octanol interface to suggest interfacial activity as a physico-chemical characteristic of these heat shock protein 90 (HSP90) inhibitors. We have observed that orally active HSP90 inhibitors form aggregates at the water/octanol and DPPC-lipid/water interfaces by starting from an initial configuration with HSP90 inhibitors embedded in the water matrix.

  2. SOCIAL INTERFACE DYNAMICS IN FOOD PRODUCTION PROGRAM "ZERO HUNGER" OF NICARAGUA

    Directory of Open Access Journals (Sweden)

    Beverly Castillo Herrera

    2015-07-01

    Full Text Available This article uses the concept of social interface, coined by Norman Long (2007, to answer the question: How do the processes of planned intervention come into the world of life of individuals and groups? This concept is discussed in the dynamics of the “Zero Hunger“ Food Production Program implemented in Nicaragua since 2007. This research is qualitative. Interviews with women protagonists of the program in the north-central region were applied. The article shows how the concept of social interface permits to analyze the moments of discrepancies between planned and executed social programs, because the various stakeholders are involved in social interactions where interests, needs, power relations, interpretations, symbols and accumulated knowledge are circulating and interacting.

  3. The Dynamic Organic/Inorganic Interface of Colloidal PbS Quantum Dots.

    Science.gov (United States)

    Grisorio, Roberto; Debellis, Doriana; Suranna, Gian Paolo; Gigli, Giuseppe; Giansante, Carlo

    2016-06-01

    Colloidal quantum dots are composed of nanometer-sized crystallites of inorganic semiconductor materials bearing organic molecules at their surface. The organic/inorganic interface markedly affects forms and functions of the quantum dots, therefore its description and control are important for effective application. Herein we demonstrate that archetypal colloidal PbS quantum dots adapt their interface to the surroundings, thus existing in solution phase as equilibrium mixtures with their (metal-)organic ligand and inorganic core components. The interfacial equilibria are dictated by solvent polarity and concentration, show striking size dependence (leading to more stable ligand/core adducts for larger quantum dots), and selectively involve nanocrystal facets. This notion of ligand/core dynamic equilibrium may open novel synthetic paths and refined nanocrystal surface-chemistry strategies.

  4. Molecular dynamics simulations of the mechanical strength of Si/ Si3 N4 interfaces

    Science.gov (United States)

    Bachlechner, Martina E.; Zhang, Jennifer; Wang, Ye; Schiffbauer, Jarrod; Knudsen, Steven R.; Korakakis, Dimitris

    2005-09-01

    Molecular dynamics simulations are performed on parallel computers to investigate the crystalline Si(111)/Si3N4(0001) interface that is modeled as an eight-component system. The average total energy per particle and the average kinetic energy per particle of the subsystems are monitored during the preparation of the system. The Young’s modulus of the interface is compared with that of the silicon part alone and that of the silicon-nitride film, respectively. The results for one extended simulation feature a crack in the silicon-nitride film and dislocated atoms in silicon below the crack. Simulations at rates of strain ranging from 0.00125to0.05ps-1 show that for lower strain rates, the systems stretched faster reach their ultimate strength at a higher strain value than those that were stretched more slowly. At the highest strain rates, however, the failure mechanisms change qualitatively indicative of a more ductile behavior.

  5. High density gas state at water/graphite interface studied by molecular dynamics simulation

    Institute of Scientific and Technical Information of China (English)

    Wang Chun-Lei; Li Zhao-Xia; Li Jing-Yuan; Xiu Peng; Hu Jun; Fang Hai-Ping

    2008-01-01

    In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results: gas films (pancake-like) for a larger ratio and nanobubbles for a Smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film (pancake-like) and nanobubbles.

  6. How memory generates heterogeneous dynamics in temporal networks

    CERN Document Server

    Vestergaard, Christian L; Barrat, Alain

    2014-01-01

    Empirical temporal networks display strong heterogeneities in their dynamics, which profoundly affect processes taking place on these networks, such as rumor and epidemic spreading. Despite the recent wealth of data on temporal networks, little work has been devoted to the understanding of how such heterogeneities can emerge from microscopic mechanisms at the level of nodes and links. Here we show that long-term memory effects are present in the creation and disappearance of links in empirical networks. We thus consider a simple generative modeling framework for temporal networks able to incorporate these memory mechanisms. This allows us to study separately the role of each of these mechanisms in the emergence of heterogeneous network dynamics. In particular, we show analytically and numerically how heterogeneous distributions of contact durations, of inter-contact durations and of numbers of contacts per link emerge. We also study the individual effect of heterogeneities on dynamical processes, such as the ...

  7. THERMOELECTRIC GENERATION OF CHARGE IMBALANCE AT A SUPERCONDUCTOR-NORMAL METAL INTERFACE

    Energy Technology Data Exchange (ETDEWEB)

    Van Harlingen, D. J.

    1981-01-01

    The thermoelectric voltage produced across a superconductor-normal metal-superconductor (SNS) sandwich by an applied heat current has been measured in Pb-Cu-PbBi and In-Al-Sn as a function of temperature. The observed divergence of the thermoelectric voltage near T{sub c} is attributed to a charge imbalance region decaying into the superconductor from the NS interface over the quasiparticle diffusion length {lambda}{sub Q*}. The charge imbalance is generated by thermoelectrically driven quasiparticle currents in the superconductor. It contributes a voltage per unit heat power given by V{sub s}/P = {lambda}{sub Q*}S/{kappa}A, where A is the sample cross-sectional area, and S and {kappa} are the thermopower and the thermal conductivity of quasiparticles in the superconductor. For Pb and In, we find the measured thermopower in the superconducting state to be slowly-varying with temperature near T{sub c} and consistent in magnitude with normal state values. This result is in agreement with theoretical predictions of thermoelectric effects in superconductors but contrary to previous experimental results obtained by other methods.

  8. Steric control of the donor/acceptor interface: Implications in organic photovoltaic charge generation

    KAUST Repository

    Holcombe, Thomas W.

    2011-08-10

    The performance of organic photovoltaic (OPV) devices is currently limited by modest short-circuit current densities. Approaches toward improving this output parameter may provide new avenues to advance OPV technologies and the basic science of charge transfer in organic semiconductors. This work highlights how steric control of the charge separation interface can be effectively tuned in OPV devices. By introducing an octylphenyl substituent onto the investigated polymer backbones, the thermally relaxed charge-transfer state, and potentially excited charge-transfer states, can be raised in energy. This decreases the barrier to charge separation and results in increased photocurrent generation. This finding is of particular significance for nonfullerene OPVs, which have many potential advantages such as tunable energy levels and spectral breadth, but are prone to poor exciton separation efficiencies. Computational, spectroscopic, and synthetic methods were combined to develop a structure-property relationship that correlates polymer substituents with charge-transfer state energies and, ultimately, device efficiencies. © 2011 American Chemical Society.

  9. Autonomous control of inverter-interfaced Distributed Generation units for harmonic current filtering and resonance damping in an islanded microgrid

    DEFF Research Database (Denmark)

    Wang, Xiongfei; Blaabjerg, Frede; Chen, Zhe

    2012-01-01

    Harmonic current filtering and resonance damping have become important concerns on the control of an islanded microgrids. To address these challenges, this paper proposes a control method of inverter-interfaced Distributed Generation (DG) units, which can autonomously share harmonic currents and ...

  10. Autonomous Control of Inverter-Interfaced Distributed Generation Units for Harmonic Current Filtering and Resonance Damping in an Islanded Microgrid

    DEFF Research Database (Denmark)

    Wang, Xiongfei; Blaabjerg, Frede; Chen, Zhe

    2014-01-01

    Harmonic current filtering and resonance damping have become important concerns in the operation and control of the islanded microgrids. To address these challenges, this paper proposes a control method for the inverter-interfaced Distributed Generation (DG) units, which can autonomously share th...

  11. Highly Efficient Photocurrent Generation from Nanocrystalline Graphene-Molybdenum Disulfide Lateral Interfaces.

    Science.gov (United States)

    Lee, Kang Hyuck; Kim, Tae-Ho; Shin, Hyun-Jin; Kim, Sang-Woo

    2016-03-02

    Nanocrystalline graphene-MoS2 lateral interfaces reveal distinct current-rectified characteristics, similar to a p-n diode, that are seldom observed for the monolayer graphene-MoS2 vertical interface. It is found that the lateral interfaces can increase the Schottky barrier between the graphene and the MoS2 because the metallic MoS2 edges cause charge reordering and a potential shift in the graphene.

  12. Dislocation Emission at the Silicon/Silicon Nitride Interface: A Million Atom Molecular Dynamics Simulation on Parallel Computers

    Science.gov (United States)

    Bachlechner, Martina E.; Omeltchenko, Andrey; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya; Ebbsjö, Ingvar; Madhukar, Anupam

    2000-01-01

    Mechanical behavior of the Si\\(111\\)/Si3N4\\(0001\\) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the \\(1¯ 1¯1\\) plane of the silicon substrate with a speed of 500 \\(+/-100\\) m/s. Time evolution of the dislocation emission and nature of defects is studied.

  13. Dislocation Emission at the Silicon/Silicon Nitride Interface: A Million Atom Molecular Dynamics Simulation on Parallel Computers

    Energy Technology Data Exchange (ETDEWEB)

    Bachlechner, Martina E.; Omeltchenko, Andrey; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya; Ebbsjoe, Ingvar; Madhukar, Anupam

    2000-01-10

    Mechanical behavior of the Si(111)/Si{sub 3}N{sub 4} (0001) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the (1 11) plane of the silicon substrate with a speed of 500 ({+-}100) m/s . Time evolution of the dislocation emission and nature of defects is studied. (c) 2000 The American Physical Society.

  14. Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface.

    Science.gov (United States)

    Nagayama, Gyoko; Takematsu, Masaki; Mizuguchi, Hirotaka; Tsuruta, Takaharu

    2015-07-07

    The structure and thermodynamic properties of the liquid-vapor interface are of fundamental interest for numerous technological implications. For simple molecules, e.g., argon and water, the molecular condensation/evaporation behavior depends strongly on their translational motion and the system temperature. Existing molecular dynamics (MD) results are consistent with the theoretical predictions based on the assumption that the liquid and vapor states in the vicinity of the liquid-vapor interface are isotropic. Additionally, similar molecular condensation/evaporation characteristics have been found for long-chain molecules, e.g., dodecane. It is unclear, however, whether the isotropic assumption is valid and whether the molecular orientation or the chain length of the molecules affects the condensation/evaporation behavior at the liquid-vapor interface. In this study, MD simulations were performed to study the molecular condensation/evaporation behavior of the straight-chain alkanes, i.e., butane, octane, and dodecane, at the liquid-vapor interface, and the effects of the molecular orientation and chain length were investigated in equilibrium systems. The results showed that the condensation/evaporation behavior of chain molecules primarily depends on the molecular translational energy and the surface temperature and is independent of the molecular chain length. Furthermore, the orientation at the liquid-vapor interface was disordered when the surface temperature was sufficiently higher than the triple point and had no significant effect on the molecular condensation/evaporation behavior. The validity of the isotropic assumption was confirmed, and we conclude that the condensation/evaporation coefficients can be predicted by the liquid-to-vapor translational length ratio, even for chain molecules.

  15. Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

    Science.gov (United States)

    Chipot, C.; Wilson, M. A.; Pohorille, A.

    1997-01-01

    The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

  16. Dynamic and spatial behavior of a corrugated interface in the driven lattice gas model

    Science.gov (United States)

    Saracco, Gustavo P.; Albano, Ezequiel V.

    2010-09-01

    The spatiotemporal behavior of an initially corrugated interface in the two-dimensional driven lattice gas (DLG) model with attractive nearest-neighbors interactions is investigated via Monte Carlo simulations. By setting the system in the ordered phase, with periodic boundary conditions along the external field axis. i.e. horizontal, and open along the vertical directions respectively, an initial interface was imposed, that consists in a series of sinusoidal profiles with amplitude A0 and wavelength λ set parallel to the applied driving field axis. We studied the dynamic behavior of its statistical width or roughness W(t), defined as the root mean square of the interface position. We found that W(t) decays exponentially for all λ and lattice longitudinal sizes Lx, i.e., the lattice side that runs along the axis of the external field. We determined its relaxation time τ, and found that depends on λ as a power law τ∝λp, where p depends on the temperature and Lx. At low T’s ( T≪Tc(E)) and large Lx, p approaches to p=3/2. At intermediate T’s ( Tinterface stabilizes faster than in the equilibrium model, i. e. the Ising lattice gas (E=0) where p=3. At higher T’s p increases for T≲Tc(E), and the finite size dependence is recovered. Also, if T is fixed, p increases with Lx until it saturates at large values of it, while this regime is vanishing at T≲Tc(E). In this way, the dynamic relaxation process of a sinusoidal interface is improved by the external driving field with respect to its equilibrium counterpart, if the system is set in an intermediate temperature stage far from Tc(E) and in a lattice with a sufficiently large longitudinal side. The behavior of τ was also investigated as a function of E and in the intermediate stage T

  17. Trajectory generation and modulation using dynamic neural networks.

    Science.gov (United States)

    Zegers, P; Sundareshan, M K

    2003-01-01

    Generation of desired trajectory behavior using neural networks involves a particularly challenging spatio-temporal learning problem. This paper introduces a novel solution, i.e., designing a dynamic system whose terminal behavior emulates a prespecified spatio-temporal pattern independently of its initial conditions. The proposed solution uses a dynamic neural network (DNN), a hybrid architecture that employs a recurrent neural network (RNN) in cascade with a nonrecurrent neural network (NRNN). The RNN generates a simple limit cycle, which the NRNN reshapes into the desired trajectory. This architecture is simple to train. A systematic synthesis procedure based on the design of relay control systems is developed for configuring an RNN that can produce a limit cycle of elementary complexity. It is further shown that a cascade arrangement of this RNN and an appropriately trained NRNN can emulate any desired trajectory behavior irrespective of its complexity. An interesting solution to the trajectory modulation problem, i.e., online modulation of the generated trajectories using external inputs, is also presented. Results of several experiments are included to demonstrate the capabilities and performance of the DNN in handling trajectory generation and modulation problems.

  18. Matter Mass Generation and Theta Vacuum Dynamical Spontaneous Symmetry Breaking

    CERN Document Server

    Roh, H S

    2001-01-01

    This work proposes a stringent concept of matter mass generation and Theta vacuum in the context of local gauge theory for the strong force under the constraint of the flat universe. The matter mass is generated as the consequence of dynamical spontaneous symmetry breaking (DSSB) of gauge symmetry and discrete symmetries, which is motivated by the parameter Theta representing the surface term. Matter mass generation introduces the typical features of constituent particle mass, dual Meissner effect, and hyperfine structure. The Theta term plays important roles on the DSSB of the gauge group and on the quantization of the matter and vacuum space. The Theta vacuum exhibits the intrinsic principal number and intrinsic angular momentum for intrinsic space quantization in analogy with the extrinsic principal number and extrinsic angular momentum for extrinsic space quantization.

  19. Molecular dynamics simulations of peptides at the air-water interface: influencing factors on peptide-templated mineralization.

    Science.gov (United States)

    Jain, Alok; Jochum, Mara; Peter, Christine

    2014-12-30

    Biomineralization is the intricate, biomedically highly relevant process by which living organisms deposit minerals on biological matrices to stiffen tissues and build skeletal structures and shells. Rapaport and coworkers ( J. Am. Chem. Soc. 2000 , 122 , 12523 ; Adv. Funct. Mater. 2008 , 18 , 2889 ; Acta Biomater. 2012 , 8 , 2466 ) have designed a class of self-assembling amphiphilic peptides that are capable of forming hydrogels and attracting ions from the environment, generating structures akin to the extracellular matrix and promoting bone regeneration. The air-water interface serves both in experiment and in simulations as a model hydrophobic surface to mimic the cell's organic-aqueous interface and to investigate the organization of the peptide matrix into ordered β-pleated monolayers and the subsequent onset of biomineral formation. To obtain insight into the underlying molecular mechanism, we have used molecular dynamics simulations to study the effect of peptide sequence on aggregate stability and ion-peptide interactions. We find-in excellent agreement with experimental observations-that the nature of the peptide termini (proline vs phenylalanine) affect the aggregate order, while the nature of the acidic side chains (aspartic vs glutamic acid) affect the aggregate's stability in the presence of ions. These simulations provide valuable microscopic insight into the way ions and peptide templates mutually affect each other during the early stages of biomineralization preceding nucleation.

  20. Interface Friction of Double-Walled Carbon Nanotubes Investigated Using Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Cheng-Da Wu

    2017-03-01

    Full Text Available The interface friction characteristics of double-walled carbon nanotubes (DWCNTs are studied using molecular dynamics simulations based on the Tersoff potential. The effects of the DWCNT type, outer shell diameter, and temperature are evaluated. The simulation results show that when an inner shell is being pulled out from a DWCNT, the friction force and normal force between shells increase with increasing the outer shell diameter. The noise of the friction force significantly increases with the increasing temperature. Zigzag@zigzag and armchair@armchair DWCNTs exhibit larger friction forces and smaller normal forces compared to those of chiral@chiral DWCNTs.

  1. Paraelectric-ferroelectric interface dynamics induced by latent heat transfer and irreversibility of ferroelectric phase transitions

    Institute of Scientific and Technical Information of China (English)

    Ai Shu-Tao

    2006-01-01

    The temperature gradients that arise in the paraelectric-ferroelectric interface dynamics induced by the latent heat transfer are studied from the point of view that a ferroelectric phase transition is a stationary, thermal-electric coupled transport process. The local entropy production is derived for a ferroelectric phase transition system from the Gibbs equation. Three types of regions in the system are described well by using the Onsager relations and the principle of minimum entropy production. The theoretical results coincides with the experimental ones.

  2. Dynamic Study of Gemini Surfactant and Single-chain Surfactant at Air/Water Interface

    Institute of Scientific and Technical Information of China (English)

    Yi Jian CHEN; Gui Ying XU; Shi Ling YUAN; Hai Ying SUN

    2005-01-01

    Molecular dynamics (MD) simulation are used to study the properties of gemini surfactant of ethyl-α,ω-bis(dodecyldimethylammonium bromide) (C12C2C12) and dodecyltrimethylammonium bromide (DTAB) at the air/water interface, respectively. In the two systems,the surfactant concentrations are both 28 wt. %, and other conditions are also the same. After reaching the thermodynamic equilibrium, the concentration profiles, the radial distributions functions (RDF) and the mean squared displacement (MSD) are investigated. Theresults reveal that the surface activity of C12C2C12 suffactant is higher than DTAB surfactant.

  3. Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

    Science.gov (United States)

    Lee, Mal-Soon; Peter McGrail, B.; Rousseau, Roger; Glezakou, Vassiliki-Alexandra

    2015-01-01

    The boundary layer at solid-liquid interfaces is a unique reaction environment that poses significant scientific challenges to characterize and understand by experimentation alone. Using ab initio molecular dynamics (AIMD) methods, we report on the structure and dynamics of boundary layer formation, cation mobilization and carbonation under geologic carbon sequestration scenarios (T = 323 K and P = 90 bar) on a prototypical anorthite (001) surface. At low coverage, water film formation is enthalpically favored, but entropically hindered. Simulated adsorption isotherms show that a water monolayer will form even at the low water concentrations of water-saturated scCO2. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies that readily form in the presence of a water monolayer. These results point to a carbonation mechanism that does not require prior carbonic acid formation in the bulk liquid. This work also highlights the modern capabilities of theoretical methods to address structure and reactivity at interfaces of high chemical complexity. PMID:26456362

  4. Interface dynamics of a metastable mass-conserving spatially extended diffusion

    CERN Document Server

    Berglund, Nils

    2015-01-01

    We study the metastable dynamics of a discretised version of the mass-conserving stochastic Allen-Cahn equation. Consider a periodic one-dimensional lattice with $N$ sites, and attach to each site a real-valued variable, which can be interpreted as a spin, as the concentration of one type of metal in an alloy, or as a particle density. Each of these variables is subjected to a local force deriving from a symmetric double-well potential, to a weak ferromagnetic coupling with its nearest neighbours, and to independent white noise. In addition, the dynamics is constrained to have constant total magnetisation or mass. Using tools from the theory of metastable diffusion processes, we show that the long-term dynamics of this system is similar to a Kawasaki-type exchange dynamics, and determine explicit expressions for its transition probabilities. This allows us to describe the system in terms of the dynamics of its interfaces, and to compute an Eyring-Kramers formula for its spectral gap. In particular, we obtain ...

  5. Finite Element Simulation of Dynamic Wetting Flows as an Interface Formation Process

    CERN Document Server

    Sprittles, James

    2012-01-01

    A mathematically challenging model of dynamic wetting as a process of interface formation has been, for the first time, fully incorporated into a numerical code based on the finite element method and applied, as a test case, to the problem of capillary rise. The motivation for this work comes from the fact that, as discovered experimentally more than a decade ago, the key variable in dynamic wetting flows -the dynamic contact angle - depends not just on the velocity of the three-phase contact line but on the entire flow field/geometry. Hence, to describe this effect, it becomes necessary to use the mathematical model that has this dependence as its integral part. A new physical effect, termed the `hydrodynamic resist to dynamic wetting', is discovered where the influence of the capillary's radius on the dynamic contact angle, and hence on the global flow, is computed. The capabilities of the numerical framework are then demonstrated by comparing the results to experiments on the unsteady capillary rise, where...

  6. Finite element simulation of dynamic wetting flows as an interface formation process

    KAUST Repository

    Sprittles, J.E.

    2013-01-01

    A mathematically challenging model of dynamic wetting as a process of interface formation has been, for the first time, fully incorporated into a numerical code based on the finite element method and applied, as a test case, to the problem of capillary rise. The motivation for this work comes from the fact that, as discovered experimentally more than a decade ago, the key variable in dynamic wetting flows - the dynamic contact angle - depends not just on the velocity of the three-phase contact line but on the entire flow field/geometry. Hence, to describe this effect, it becomes necessary to use the mathematical model that has this dependence as its integral part. A new physical effect, termed the \\'hydrodynamic resist to dynamic wetting\\', is discovered where the influence of the capillary\\'s radius on the dynamic contact angle, and hence on the global flow, is computed. The capabilities of the numerical framework are then demonstrated by comparing the results to experiments on the unsteady capillary rise, where excellent agreement is obtained. Practical recommendations on the spatial resolution required by the numerical scheme for a given set of non-dimensional similarity parameters are provided, and a comparison to asymptotic results available in limiting cases confirms that the code is converging to the correct solution. The appendix gives a user-friendly step-by-step guide specifying the entire implementation and allowing the reader to easily reproduce all presented results, including the benchmark calculations. © 2012 Elsevier Inc.

  7. Generation of bispecific IgG antibodies by structure-based design of an orthogonal Fab interface.

    Science.gov (United States)

    Lewis, Steven M; Wu, Xiufeng; Pustilnik, Anna; Sereno, Arlene; Huang, Flora; Rick, Heather L; Guntas, Gurkan; Leaver-Fay, Andrew; Smith, Eric M; Ho, Carolyn; Hansen-Estruch, Christophe; Chamberlain, Aaron K; Truhlar, Stephanie M; Conner, Elaine M; Atwell, Shane; Kuhlman, Brian; Demarest, Stephen J

    2014-02-01

    Robust generation of IgG bispecific antibodies has been a long-standing challenge. Existing methods require extensive engineering of each individual antibody, discovery of common light chains, or complex and laborious biochemical processing. Here we combine computational and rational design approaches with experimental structural validation to generate antibody heavy and light chains with orthogonal Fab interfaces. Parental monoclonal antibodies incorporating these interfaces, when simultaneously co-expressed, assemble into bispecific IgG with improved heavy chain-light chain pairing. Bispecific IgGs generated with this approach exhibit pharmacokinetic and other desirable properties of native IgG, but bind target antigens monovalently. As such, these bispecific reagents may be useful in many biotechnological applications.

  8. Sequence Alignment with Dynamic Divisor Generation for Keystroke Dynamics Based User Authentication

    Directory of Open Access Journals (Sweden)

    Jiacang Ho

    2015-01-01

    Full Text Available Keystroke dynamics based authentication is one of the prevention mechanisms used to protect one’s account from criminals’ illegal access. In this authentication mechanism, keystroke dynamics are used to capture patterns in a user typing behavior. Sequence alignment is shown to be one of effective algorithms for keystroke dynamics based authentication, by comparing the sequences of keystroke data to detect imposter’s anomalous sequences. In previous research, static divisor has been used for sequence generation from the keystroke data, which is a number used to divide a time difference of keystroke data into an equal-length subinterval. After the division, the subintervals are mapped to alphabet letters to form sequences. One major drawback of this static divisor is that the amount of data for this subinterval generation is often insufficient, which leads to premature termination of subinterval generation and consequently causes inaccurate sequence alignment. To alleviate this problem, we introduce sequence alignment of dynamic divisor (SADD in this paper. In SADD, we use mean of Horner’s rule technique to generate dynamic divisors and apply them to produce the subintervals with different length. The comparative experimental results with SADD and other existing algorithms indicate that SADD is usually comparable to and often outperforms other existing algorithms.

  9. Upon Generating (2+1)-dimensional Dynamical Systems

    Science.gov (United States)

    Zhang, Yufeng; Bai, Yang; Wu, Lixin

    2016-06-01

    Under the framework of the Adler-Gel'fand-Dikii(AGD) scheme, we first propose two Hamiltonian operator pairs over a noncommutative ring so that we construct a new dynamical system in 2+1 dimensions, then we get a generalized special Novikov-Veselov (NV) equation via the Manakov triple. Then with the aid of a special symmetric Lie algebra of a reductive homogeneous group G, we adopt the Tu-Andrushkiw-Huang (TAH) scheme to generate a new integrable (2+1)-dimensional dynamical system and its Hamiltonian structure, which can reduce to the well-known (2+1)-dimensional Davey-Stewartson (DS) hierarchy. Finally, we extend the binormial residue representation (briefly BRR) scheme to the super higher dimensional integrable hierarchies with the help of a super subalgebra of the super Lie algebra sl(2/1), which is also a kind of symmetric Lie algebra of the reductive homogeneous group G. As applications, we obtain a super 2+1 dimensional MKdV hierarchy which can be reduced to a super 2+1 dimensional generalized AKNS equation. Finally, we compare the advantages and the shortcomings for the three schemes to generate integrable dynamical systems.

  10. Molecular dynamics simulation of structural change at metal/semiconductor interface induced by nanoindenter

    Science.gov (United States)

    Zhao, Bing-Bing; Wang, Ying; Liu, Chang; Wang, Xiao-Chun

    2016-11-01

    The structures of the Si/Cu heterogenous interface impacted by a nanoindenter with different incident angles and depths are investigated in detail using molecular dynamics simulation. The simulation results suggest that for certain incident angles, the nanoindenter with increasing depth can firstly increase the stress of each atom at the interface and it then introduces more serious structural deformation of the Si/Cu heterogenous interface. A nanoindenter with increasing incident angle (absolute value) can increase the length of the Si or Cu extended atom layer. It is worth mentioning that when the incident angle of the nanoindenter is between -45° and 45°, these Si or Cu atoms near the nanoindenter reach a stable state, which has a lower stress and a shorter length of the Si or Cu extended atom layer than those of the other incident angles. This may give a direction to the planarizing process of very large scale integration circuits manufacture. Project supported by the Tribology Science Fund of State Key Laboratory of Tribology, China (Grant No. SKLTKF12A01), the National Natural Science Foundation of China (Grant No. 11474123), the Natural Science Foundation of Jilin Province of China (Grant No. 20130101011JC), and the Fundamental Research Funds for Central Universities at Jilin University, China.

  11. Study of the dynamical approach to the interface localization delocalization transition of the confined Ising model

    Science.gov (United States)

    Albano, Ezequiel V.; DeVirgiliis, Andres; Müller, Marcus; Binder, Kurt

    2004-06-01

    Confined magnetic Ising films in a L × D geometry (L \\ll D ), with short-range competing magnetic fields (h) acting at opposite walls along the D-direction, exhibit a slightly rounded localization-delocalization transition of the interface between domains of different orientations that runs parallel to the walls. This transition is the precursor of a wetting transition that occurs in the limit of infinite film thickness (L \\to \\infty ) at the critical curve Tw(h). For TTw(h)) such an interface is bounded (unbounded) to the walls, while right at Tw(h) the interface is freely fluctuating around the centre of the film. Starting from disordered configurations, corresponding to T=\\infty , we quench to the wetting critical temperature and study the dynamics of the approach to the stationary regime by means of extensive Monte Carlo simulations. It is found that for all layers parallel to the wall (rows), the row magnetizations exhibit a peak at a time \\tau _{\\max } \\propto L^{2} and subsequently relax to the stationary, equilibrium behaviour. The characteristic time for such a relaxation scales as \\tau_{\\mathrm {R}} \\propto L^{4} , as expected from theoretical arguments, that are discussed in detail.

  12. Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

    Science.gov (United States)

    Falk von Rudorff, Guido; Jakobsen, Rasmus; Rosso, Kevin M.; Blumberger, Jochen

    2016-10-01

    The atom-scale characterisation of interfaces between transition metal oxides and liquid water is fundamental to our mechanistic understanding of diverse phenomena ranging from crystal growth to biogeochemical transformations to solar fuel production. Here we report on the results of large-scale hybrid density functional theory-based molecular dynamics simulations for the hematite(001)-liquid water interface. A specific focus is placed on understanding how different terminations of the same surface influence surface solvation. We find that the two dominant terminations for the hematite(001) surface exhibit strong differences both in terms of the active species formed on the surface and the strength of surface solvation. According to present simulations, we find that charged oxyanions (-O-) and doubly protonated oxygens (-OH2+ ) can be formed on the iron terminated layer via autoionization of neutral -OH groups. No such charged species are found for the oxygen terminated surface. In addition, the missing iron sublayer in the iron terminated surface strongly influences the solvation structure, which becomes less well ordered in the vicinity of the interface. These pronounced differences are likely to affect the reactivity of the two surface terminations, and in particular the energetics of excess charge carriers at the surface.

  13. Control of valley dynamics in silicon quantum dots in the presence of an interface step

    Science.gov (United States)

    Boross, Péter; Széchenyi, Gábor; Culcer, Dimitrie; Pályi, András

    2016-07-01

    Recent experiments on silicon nanostructures have seen breakthroughs toward scalable, long-lived quantum information processing. The valley degree of freedom plays a fundamental role in these devices, and the two lowest-energy electronic states of a silicon quantum dot can form a valley qubit. In this paper, we show that a single-atom high step at the silicon/barrier interface induces a strong interaction of the qubit and in-plane electric fields and that the strength of this interaction can be controlled by varying the relative position of the electron and the step. We analyze the consequences of this enhanced interaction on the dynamics of the qubit. The charge densities of the qubit states are deformed differently by the interface step, allowing nondemolition qubit readout via valley-to-charge conversion. A gate-induced in-plane electric field together with the interface step enables fast control of the valley qubit via electrically driven valley resonance. We calculate single- and two-qubit gate times, as well as relaxation and dephasing times, and present predictions for the parameter range where the gate times can be much shorter than the relaxation time and dephasing is reduced.

  14. Bio-Inspired Composite Interfaces: Controlling Hydrogel Mechanics via Polymer-Nanoparticle Coordination Bond Dynamics

    Science.gov (United States)

    Holten-Andersen, Niels

    2015-03-01

    In soft nanocomposite materials, the effective interaction between polymer molecules and inorganic nanoparticle surfaces plays a critical role in bulk mechanical properties. However, controlling these interfacial interactions remains a challenge. Inspired by the adhesive chemistry in mussel threads, we present a novel approach to control composite mechanics via polymer-particle interfacial dynamics; by incorporating iron oxide nanoparticles (Fe3O4 NPs) into a catechol-modified polymer network the resulting hydrogels are crosslinked via reversible coordination bonds at Fe3O4 NP surfaces thereby providing a dynamic gel network with robust self-healing properties. By studying the thermally activated composite network relaxation processes we have found that the polymer-NP binding energy can be controlled by engineering both the organic and inorganic side of the interface.

  15. Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins

    CERN Document Server

    LeBard, David N

    2008-01-01

    Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of electrostatic fluctuations, expressed in terms of the reorganization energy of changing the redox state of the protein, is related to the formation of the hydrophobic protein/water interface allowing large-amplitude collective fluctuations of the water density in the protein's first solvation shell. On the top of the monotonic increase of the reorganization energy with increasing temperature, we have observed a spike at 220 K also accompanied by a significant slowing of the exponential collective Stokes shift dynamics. In contrast to the local density fluctuations of the hydration-shell waters, these spikes might be related to the global property of the water solvent crossing the Widom line.

  16. Grain dynamics in compressed polycrystalline Al interfaces sliding at high velocities

    Science.gov (United States)

    Hammerberg, J. E.; Ravelo, R.; Germann, T. C.; Milhans, J.

    2017-01-01

    We discuss the relationship between grain structure and the frictional force for polycrystalline Al interfaces with grain sizes of 13, 20 and 50 nm as seen in large scale NonEquilibrium Molecular Dynamics (NEMD) simulations at nominal pressures of 15 GPa. Simulation sizes were 138 M (Million) atoms for the 13 and 20 nm grain size samples and 1.8 B (Billion) atoms for the 50 nm samples with times to 40 ns. We find that the frictional force in the steady state is independent of the initial grain size and that the grain distribution evolves to a dynamical steady state characterized by a sequence of grain growth and refinement events at very large local plastic strains and strain rates. Based upon these simulations, a meso/macro-scale model has been developed that reproduces the NEMD results for over two orders of magnitude in sliding velocity encompassing both solid and fluid regimes.

  17. First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

    CERN Document Server

    Sanchez, Veronica M; Scherlis, Damian A

    2009-01-01

    Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a DFT framework, using plane-waves basis sets and periodic boundary conditions. Our work stems from a recent model designed for Car-Parrinello simulations of quantum solutes in a dielectric medium [J. Chem. Phys. 124, 74103 (2006)], for which the permittivity of the solvent is defined as a function of the electronic density of the solute. This strategy turns out to be inadequate for systems extended in two dimensions, by introducing new term in the Kohn-Sham potential which becomes unphysically large at the interfacial region, seriously affecting the convergence. If the dielectric medium is properly redefined as a function of the atomic coordinates, a good convergence is obtained and the constant of motion is conserved during the molecular dynamics ...

  18. Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins

    Science.gov (United States)

    Lebard, David N.; Matyushov, Dmitry V.

    2008-12-01

    Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of electrostatic fluctuations, expressed in terms of the reorganization energy of changing the redox state of the protein, is related to the formation of the hydrophobic protein-water interface, allowing large-amplitude collective fluctuations of the water density in the protein’s first solvation shell. On top of the monotonic increase of the reorganization energy with increasing temperature, we have observed a spike at ≃220K also accompanied by a significant slowing of the exponential collective Stokes shift dynamics. In contrast to the local density fluctuations of the hydration-shell waters, these spikes might be related to the global property of the water solvent crossing the Widom line or undergoing a weak first-order transition.

  19. METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations

    Science.gov (United States)

    Giorgino, Toni; Laio, Alessandro; Rodriguez, Alex

    2017-08-01

    Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis of MD trajectories often relies on the choice of collective variables (CVs) along which the dynamics of the system is projected. We developed a graphical user interface (GUI) for facilitating the interactive choice of the appropriate CVs. The GUI allows: defining interactively new CVs; partitioning the configurations into microstates characterized by similar values of the CVs; calculating the free energies of the microstates for both unbiased and biased (metadynamics) simulations; clustering the microstates in kinetic basins; visualizing the free energy landscape as a function of a subset of the CVs used for the analysis. A simple mouse click allows one to quickly inspect structures corresponding to specific points in the landscape.

  20. The Effect of Water on the Work of Adhesion at Epoxy Interfaces by Molecular Dynamics Simulation

    Science.gov (United States)

    Hinkley, J.A.; Frankland, S.J.V.; Clancy, T.C.

    2009-01-01

    Molecular dynamics simulation can be used to explore the detailed effects of chemistry on properties of materials. In this paper, two different epoxies found in aerospace resins are modeled using molecular dynamics. The first material, an amine-cured tetrafunctional epoxy, represents a composite matrix resin, while the second represents a 177 C-cured adhesive. Surface energies are derived for both epoxies and the work of adhesion values calculated for the epoxy/epoxy interfaces agree with experiment. Adding water -- to simulate the effect of moisture exposure -- reduced the work of adhesion in one case, and increased it in the other. To explore the difference, the various energy terms that make up the net work of adhesion were compared and the location of the added water was examined.

  1. Dynamic contact with friction of an ultra-low flying head-disk interface with thermal protrusion

    NARCIS (Netherlands)

    Vakis, A.I.; Lee, S.-C.; Polycarpou, A.A.

    2009-01-01

    A dynamic two-degree-of-freedom contact with friction model of the head-disk interface (HDI) is presented accounting for slider thermal protrusion and its influence on the HDI dynamics. Using this model, which includes roughness, the applied power to the thermal protrusion is calculated that leads t

  2. Torque-stiffness-controlled dynamic walking with central pattern generators.

    Science.gov (United States)

    Huang, Yan; Vanderborght, Bram; Van Ham, Ronald; Wang, Qining

    2014-12-01

    Walking behavior is modulated by controlling joint torques in most existing passivity-based bipeds. Controlled Passive Walking with adaptable stiffness exhibits controllable natural motions and energy efficient gaits. In this paper, we propose torque-stiffness-controlled dynamic bipedal walking, which extends the concept of Controlled Passive Walking by introducing structured control parameters and a bio-inspired control method with central pattern generators. The proposed walking paradigm is beneficial in clarifying the respective effects of the external actuation and the internal natural dynamics. We present a seven-link biped model to validate the presented walking. Effects of joint torque and joint stiffness on gait selection, walking performance and walking pattern transitions are studied in simulations. The work in this paper develops a new solution of motion control of bipedal robots with adaptable stiffness and provides insights of efficient and sophisticated walking gaits of humans.

  3. Generation and Application of Virtual Dynamic Learning Environments

    Directory of Open Access Journals (Sweden)

    Esther Zaretsky

    2009-04-01

    Full Text Available The generation of virtual dynamic learning environments by mental imagery improved physical education of student teachers. Up-to-date studies showed that training computerized simulations improved spatial abilities, especially visualization of the body's movements in space, and enhanced academic achievements. The main program of the research concentrated on creating teaching units focusing on a variety of physical skills through computerized dynamic presentations. The findings showed that as the student teachers practiced the creation of simulations through the PowerPoint Software, it became clear to them how the computer is related to physical activities. Consequently their presentations became highly animated, and applied to the natural environment. The student teachers applied their presentations in their practical classroom and reported about their pupils' progress in physical skills. Moreover the motivation of the student teachers and pupils to both modes of learning, manipulating virtually and physically, was enhanced.

  4. Second harmonic generation at the interface of copper tetra-tert-butyl phthalocyanine Langmuir-Blodgett film/metal

    Institute of Scientific and Technical Information of China (English)

    程晓曼; 姚素薇; 李成全; 间中孝彰; 岩本光正

    2003-01-01

    Optical second harmonic generation (SHG) from the copper tetra-tert-butyl phthalocyanine (CuttbPc) Langmuir-Blodgett (LB) film deposited on a metal-coated glass slide substrate has been investigated. It is considered that the symmetry of the CuttbPc molecule may be broken by the space charge-induced electric field (SCIEF) due to the exchanged charges at the CuttbPc LB film/metal interface. A four-layer model is used to explain the nonlinear optical process in the CuttbPc LB film. The thickness dependence, polarized and incident angle dependence of SHG signal from CuttbPc LB films are calculated. The results of calculation show a good agreement with the experimental data. It is shown that electrostatic phenomena at the interface is correlated closely with SHG signal, and the SHG measurement is also a helpful tool for the detection of the space charge field at the interface.

  5. MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories.

    Science.gov (United States)

    Abdel-Azeim, Safwat; Chermak, Edrisse; Vangone, Anna; Oliva, Romina; Cavallo, Luigi

    2014-01-01

    Molecular Dynamics (MD) simulations of protein complexes suffer from the lack of specific tools in the analysis step. Analyses of MD trajectories of protein complexes indeed generally rely on classical measures, such as the RMSD, RMSF and gyration radius, conceived and developed for single macromolecules. As a matter of fact, instead, researchers engaged in simulating the dynamics of a protein complex are mainly interested in characterizing the conservation/variation of its biological interface. On these bases, herein we propose a novel approach to the analysis of MD trajectories or other conformational ensembles of protein complexes, MDcons, which uses the conservation of inter-residue contacts at the interface as a measure of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility, we used this novel approach to study two protein-protein complexes with interfaces of comparable size and both dominated by hydrophilic interactions, but having binding affinities at the extremes of the experimental range. MDcons is demonstrated to be extremely useful to analyse the MD trajectories of the investigated complexes, adding important insight into the dynamic behavior of their biological interface. MDcons specifically allows the user to highlight and characterize the dynamics of the interface in protein complexes and can thus be used as a complementary tool for the analysis of MD simulations of both experimental and predicted structures of protein complexes.

  6. Quantum-Gravity Induced Lorentz Violation and Dynamical Mass Generation

    OpenAIRE

    Mavromatos, Nick E.

    2010-01-01

    In Ref. [1] (by J. Alexandre) a minimal extension of (3+1)-dimensional Quantum Electrodynamics has been proposed, which includes Lorentz-Violation (LV) in the form of higher-(spatial)-derivative isotropic terms in the gauge sector, suppressed by a mass scale $M$. The model can lead to dynamical mass generation for charged fermions. In this article I elaborate further on this idea and I attempt to connect it to specific quantum-gravity models, inspired from string/brane theory. Specifically, i...

  7. Dynamically Generated Open and Hidden Charm Meson Systems

    CERN Document Server

    Gamermann, D; Strottman, D D; Vacas, M J V

    2006-01-01

    The lowest order chiral Lagrangian successfully applied to study the interaction of the SU(3) octet of pseudo-scalar mesons is generalized to include all mesons from the SU(4) 15-plet of pseudo-scalar mesons. Exchanges of heavy vector mesons, which are indirectly taken into account via this approach, are suppressed. Unitarization in coupled channels leads to dynamical generation of resonances in the open and hidden charm sectors. In particular, for reasonable values of the input, a new narrow scalar resonance in the hidden charm sector appears with a mass of 3.7 GeV.

  8. Dynamical gap generation in graphene with frequency dependent renormalization effects

    CERN Document Server

    Carrington, M E; von Smekal, L; Thoma, M H

    2016-01-01

    We study the frequency dependencies in the renormalization of the fermion Greens function for the $\\pi$-band electrons in graphene and their influence on the dynamical gap generation at sufficiently strong interaction. Adopting the effective QED-like description for the low-energy excitations within the Dirac-cone region we self consistently solve the fermion Dyson-Schwinger equation in various approximations for the photon propagator and the vertex function with special emphasis on frequency dependent Lindhard screening and retardation effects.

  9. Dynamically generated open charmed baryons beyond the zero range approximation

    CERN Document Server

    Jimenez-Tejero, C E; Vidaña, I

    2009-01-01

    The interaction of the low lying pseudo-scalar mesons with the ground state baryons in the charm sector is studied within a coupled channel approach using a t-channel vector-exchange driving force. The amplitudes describing the scattering of the pseudo-scalar mesons off the ground-state baryons are obtained by solving the Lippmann--Schwinger equation. We analyze in detail the effects of going beyond the $t=0$ approximation. Our model predicts the dynamical generation of several open charmed baryon resonances in different isospin and strangeness channels, some of which can be clearly identified with recently observed states.

  10. Dynamically Consistent Nonlinear Evaluations with Their Generating Functions in Lp

    Institute of Scientific and Technical Information of China (English)

    Feng HU

    2013-01-01

    In this paper,we study dynamically consistent nonlinear evaluations in Lp (1 < p < 2).One of our aim is to obtain the following result:under a domination condition,an Ft-consistent evaluation is an ∑g-evaluation in Lp.Furthermore,without the assumption that the generating function g(t,ω,y,z) is continuous with respect to t,we provide some useful characterizations of an εg-evaluation by g and give some applications.These results include and extend some existing results.

  11. The application of the symmetry properties of optical second harmonic generation to studies of interfaces and gases

    Energy Technology Data Exchange (ETDEWEB)

    Feller, M.B.

    1991-11-01

    Optical second harmonic generation has proven to be a powerful tool for studying interfaces. The symmetry properties of the process allow for surface sensitivity not available with other optical methods. In this thesis, we take advantage of these symmetry properties SHG to study a variety of interesting systems not previously studied with this technique. We show that optical second harmonic generation is an effective surface probe with a submonolayer sensitivity for media without inversion symmetry. We demonstrate the technique at a gallium arsenide surface, exploiting the different symmetry properties of the bulk and surface of the crystal to isolate the surface contribution. We also demonstrate that optical second harmonic generation can be used to determine the anisotropic orientational distribution of a surface monolayer of molecules. We apply the technique to study homogeneously aligned liquid crystal cells. To further explore the LC-polymer interface, we used SHG to study the surface memory effect. The surface memory effect is the rendering of an isotropic interface anisotropic by putting it in contact with an anisotropic bulk. Last, we describe some preliminary measurements of a time-resolved spectroscopic study of the phenomenon of second harmonic generation in a gas. The construction of a 500 microjoule pulsed, tunable laser source is described.

  12. The application of the symmetry properties of optical second harmonic generation to studies of interfaces and gases

    Energy Technology Data Exchange (ETDEWEB)

    Feller, Marla Beth [Univ. of California, Berkeley, CA (United States)

    1991-11-01

    Optical second harmonic generation has proven to be a powerful tool for studying interfaces. The symmetry properties of the process allow for surface sensitivity not available with other optical methods. In this thesis, we take advantage of these symmetry properties SHG to study a variety of interesting systems not previously studied with this technique. We show that optical second harmonic generation is an effective surface probe with a submonolayer sensitivity for media without inversion symmetry. We demonstrate the technique at a gallium arsenide surface, exploiting the different symmetry properties of the bulk and surface of the crystal to isolate the surface contribution. We also demonstrate that optical second harmonic generation can be used to determine the anisotropic orientational distribution of a surface monolayer of molecules. We apply the technique to study homogeneously aligned liquid crystal cells. To further explore the LC-polymer interface, we used SHG to study the surface memory effect. The surface memory effect is the rendering of an isotropic interface anisotropic by putting it in contact with an anisotropic bulk. Last, we describe some preliminary measurements of a time-resolved spectroscopic study of the phenomenon of second harmonic generation in a gas. The construction of a 500 microjoule pulsed, tunable laser source is described.

  13. Can mass-less QCD dynamically generate heavy quarks?

    CERN Document Server

    Cabo-Montes de Oca, Alejandro; Oca, Alejandro Cabo Montes de; Martinez-Pedrera, Danny

    2005-01-01

    As it was suggested by previous works on a modified perturbation expansion for QCD, the possibility for the generation of large quark condensates in the mass-less version of the theory is explored. For this purpose, it is firstly presented a way of well define the Feynman diagrams at any number of loops by just employing dimensional regularization. After that, the calculated zero and one loop corrections to the effective potential indicate a strong instability of the system under the generation of quark condensates. The also evaluated quark condensate dependence of particular two loop terms does not modify the instability picture arising at one loop. The results suggest a possible mechanism for a sort of Top Condensate Model to be a dynamically fixed effective action for mass-less QCD. The inability of lattice calculations in detecting this possibility could be related with the limitations in treating the fermion determinants.

  14. Adaptive Dynamic Surface Control for Generator Excitation Control System

    Directory of Open Access Journals (Sweden)

    Zhang Xiu-yu

    2014-01-01

    Full Text Available For the generator excitation control system which is equipped with static var compensator (SVC and unknown parameters, a novel adaptive dynamic surface control scheme is proposed based on neural network and tracking error transformed function with the following features: (1 the transformation of the excitation generator model to the linear systems is omitted; (2 the prespecified performance of the tracking error can be guaranteed by combining with the tracking error transformed function; (3 the computational burden is greatly reduced by estimating the norm of the weighted vector of neural network instead of the weighted vector itself; therefore, it is more suitable for the real time control; and (4 the explosion of complicity problem inherent in the backstepping control can be eliminated. It is proved that the new scheme can make the system semiglobally uniformly ultimately bounded. Simulation results show the effectiveness of this control scheme.

  15. Segregation of ions at the interface: molecular dynamics studies of the bulk and liquid-vapor interface structure of equimolar binary mixtures of ionic liquids.

    Science.gov (United States)

    Palchowdhury, Sourav; Bhargava, B L

    2015-08-14

    The structures of three different equimolar binary ionic liquid mixtures and their liquid-vapor interface have been studied using atomistic molecular dynamics simulations. Two of these binary mixtures were composed of a common cation 1-n-butyl-3-methylimidazolium and varying anions (chloride and hexafluorophosphate in one of the mixtures and chloride and trifluoromethanesulfonate in the other) and the third binary mixture was composed of a common anion, trifluoromethanesulfonate and two imidazolium cations with ethyl and octyl side chains. Binary mixtures with common cations are found to be homogeneous. The anions are preferentially located near the ring hydrogen atoms due to H-bonding interactions. Segregation of ions is observed at the interface with an enrichment of the liquid-vapor interface layer by longer alkyl chains and bigger anions with a distributed charge. The surface composition is drastically different from that of the bulk composition, with the longer alkyl tail groups and bigger anions populating the outermost layer of the interface. The longer alkyl chains of the cations and trifluoromethanesulfonate anions with a smaller charge density show orientational ordering at the liquid-vapor interface.

  16. Interface characterization in B-based multilayer mirrors for next generation lithography

    Energy Technology Data Exchange (ETDEWEB)

    Naujok, Philipp, E-mail: philipp.naujok@iof.fraunhofer.de [Friedrich-Schiller-Universität Jena, Institute of Applied Physics, Abbe School of Photonics, Max-Wien-Platz 1, 07743 Jena (Germany); Fraunhofer IOF, Albert-Einstein-Straße 7, 07745 Jena (Germany); Yulin, Sergiy [Fraunhofer IOF, Albert-Einstein-Straße 7, 07745 Jena (Germany); Müller, Robert [Friedrich-Schiller-Universität Jena, Institute of Applied Physics, Abbe School of Photonics, Max-Wien-Platz 1, 07743 Jena (Germany); Fraunhofer IOF, Albert-Einstein-Straße 7, 07745 Jena (Germany); Kaiser, Norbert [Fraunhofer IOF, Albert-Einstein-Straße 7, 07745 Jena (Germany); Tünnermann, Andreas [Friedrich-Schiller-Universität Jena, Institute of Applied Physics, Abbe School of Photonics, Max-Wien-Platz 1, 07743 Jena (Germany); Fraunhofer IOF, Albert-Einstein-Straße 7, 07745 Jena (Germany)

    2016-08-01

    The interfaces in La/B{sub 4}C and LaN/B{sub 4}C multilayer mirrors designed for near normal incidence reflection of 6.x nm EUV light were investigated by grazing incidence X-ray reflectometry, high-resolution transmission electron microscopy and EUV reflectometry. The thickness and roughness asymmetries of the different interfaces in both studied systems have been identified. A development of interface roughness with an increasing number of bilayers was found by different investigation methods. For near normal incidence, R = 51.1% @ λ = 6.65 nm could be reached with our La/B{sub 4}C multilayer mirrors, whereas R = 58.1% was achieved with LaN/B{sub 4}C multilayers at the same wavelength. - Highlights: • Interface structure in B-based multilayer mirrors investigated. • Combining X-ray reflection, EUV reflection and transmission electron microscopy • Interface thickness and roughness asymmetry identified • Interface roughness increases with higher number of bilayers.

  17. Structure and dynamics of interfaces in organic and inorganic materials using atomic level simulation

    Science.gov (United States)

    Lee, Donghwa

    Interfaces in materials play a key role for industrial applications. The structures and dynamics at various interfaces including ferroelectric domain walls, gas-organic interface, organic-semiconductor interface and metal-gas interface are investigated with different atomic levels of simulation approaches. Ferroelectricity: Due to their unique ferroelectric and nonlinear optical properties, trigonal ferroelectrics such as LiNbO3 and LiTaO 3, are of wide interest for their potential applications in optoelectronics and nonlinear optics. The properties of these materials are heavily influenced by the shape of ferroelectric domains and domain walls. Therefore, investigation of the local structure and energetics of the ferroelectric domain walls and their interaction with defects on atomic scales, which is not clearly understood, is extremely important. The structure and energetics of ferroelectric domain walls in LiNbO 3 are examined using density functional theory (DFT) and molecular dynamics (MD) methods. The energetically favorable structures of 180° domain walls and the activation energy for domain wall motion are determined by atomic level simulations. The variation of polarization due to the presence of domain walls is also discussed. Defects can be pinned by domain walls. Various defects-domain walls interactions and the effects on domain wall motion are described using atomic level simulation methods. Although the structure of LiTaO3 is very similar with LiNbO3, it has been said experimentally that the shapes of domain walls are different with the presence of particular defects. Using both DFT and a newly developed interatomic potential for LiTaO 3, the differences in domain wall structure are understood in terms of the difference in energetics of domain walls between two materials. Polymerization: Surface polymerization by ion-assisted deposition (SPIAD) enables the control of thin film chemistry and morphology on the nanoscale during growth of conductive

  18. Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kerisit, Sebastien N.; Liu, Chongxuan; Ilton, Eugene S.

    2008-03-15

    Molecular dynamics simulations of water in contact with the (001) and (010) surfaces of orthoclase (KAlSi3O8) were carried out to investigate the structure and dynamics of the feldspar-water interface, contrast the intrinsic structural properties of the two surfaces, and provide a basis for future work on the diffusion of ions and molecules in microscopic mineral fractures. Electron density profiles were computed from the molecular dynamics trajectories and compared with those derived experimentally from high-resolution X-ray reflectivity measurements by Fenter and co-workers (Fenter et al., 2003a). For each surface, three scenarios were considered whereby the interfacial species is potassium, water, or a hydronium ion. Excellent agreement was obtained for the (001) surface when potassium is the predominant interfacial species. Good agreement was found for the (010) surface with some discrepancies which could be due in part to the fact that our model does not take into account the increased roughness of the (010) surface compared to the (001) surface. The two surfaces showed similarities in the extent of water ordering at the interface, the activation energies for water and potassium desorption, and the adsorption localization of interfacial species. However, there are also important differences between the two surfaces in the coordination of a given adsorbed species, adsorption sites density, and the propensity for water molecules in the adsorbed and first hydration layers to coordinate to surface bridging oxygen atoms. These differences may have implications for the extent of dissolution in the proton-promoted regime since hydrolysis of Si(Al)-O-Si(Al) bonds is thought to be the major dissolution mechanism.

  19. Protein structural dynamics at the gas/water interface examined by hydrogen exchange mass spectrometry.

    Science.gov (United States)

    Xiao, Yiming; Konermann, Lars

    2015-08-01

    Gas/water interfaces (such as air bubbles or foam) are detrimental to the stability of proteins, often causing aggregation. This represents a potential problem for industrial processes, for example, the production and handling of protein drugs. Proteins possess surfactant-like properties, resulting in a high affinity for gas/water interfaces. The tendency of previously buried nonpolar residues to maximize contact with the gas phase can cause significant structural distortion. Most earlier studies in this area employed spectroscopic tools that could only provide limited information. Here we use hydrogen/deuterium exchange (HDX) mass spectrometry (MS) for probing the conformational dynamics of the model protein myoglobin (Mb) in the presence of N(2) bubbles. HDX/MS relies on the principle that unfolded and/or highly dynamic regions undergo faster deuteration than tightly folded segments. In bubble-free solution Mb displays EX2 behavior, reflecting the occurrence of short-lived excursions to partially unfolded conformers. A dramatically different behavior is seen in the presence of N(2) bubbles; EX2 dynamics still take place, but in addition the protein shows EX1 behavior. The latter results from interconversion of the native state with conformers that are globally unfolded and long-lived. These unfolded species likely correspond to Mb that is adsorbed to the surface of gas bubbles. N(2) sparging also induces aggregation. To explain the observed behavior we propose a simple model, that is, "semi-unfolded" ↔ "native" ↔ "globally unfolded" → "aggregated". This model quantitatively reproduces the experimentally observed kinetics. To the best of our knowledge, the current study marks the first exploration of surface denaturation phenomena by HDX/MS.

  20. Dynamics of microresonator frequency comb generation: models and stability

    Directory of Open Access Journals (Sweden)

    Hansson Tobias

    2016-06-01

    Full Text Available Microresonator frequency combs hold promise for enabling a new class of light sources that are simultaneously both broadband and coherent, and that could allow for a profusion of potential applications. In this article, we review various theoretical models for describing the temporal dynamics and formation of optical frequency combs. These models form the basis for performing numerical simulations that can be used in order to better understand the comb generation process, for example helping to identify the universal combcharacteristics and their different associated physical phenomena. Moreover, models allow for the study, design and optimization of comb properties prior to the fabrication of actual devices. We consider and derive theoretical formalisms based on the Ikeda map, the modal expansion approach, and the Lugiato-Lefever equation. We further discuss the generation of frequency combs in silicon resonators featuring multiphoton absorption and free-carrier effects. Additionally, we review comb stability properties and consider the role of modulational instability as well as of parametric instabilities due to the boundary conditions of the cavity. These instability mechanisms are the basis for comprehending the process of frequency comb formation, for identifying the different dynamical regimes and the associated dependence on the comb parameters. Finally, we also discuss the phenomena of continuous wave bi- and multistability and its relation to the observation of mode-locked cavity solitons.

  1. Dynamics of microresonator frequency comb generation: models and stability

    Science.gov (United States)

    Hansson, Tobias; Wabnitz, Stefan

    2016-06-01

    Microresonator frequency combs hold promise for enabling a new class of light sources that are simultaneously both broadband and coherent, and that could allow for a profusion of potential applications. In this article, we review various theoretical models for describing the temporal dynamics and formation of optical frequency combs. These models form the basis for performing numerical simulations that can be used in order to better understand the comb generation process, for example helping to identify the universal combcharacteristics and their different associated physical phenomena. Moreover, models allow for the study, design and optimization of comb properties prior to the fabrication of actual devices. We consider and derive theoretical formalisms based on the Ikeda map, the modal expansion approach, and the Lugiato-Lefever equation. We further discuss the generation of frequency combs in silicon resonators featuring multiphoton absorption and free-carrier effects. Additionally, we review comb stability properties and consider the role of modulational instability as well as of parametric instabilities due to the boundary conditions of the cavity. These instability mechanisms are the basis for comprehending the process of frequency comb formation, for identifying the different dynamical regimes and the associated dependence on the comb parameters. Finally, we also discuss the phenomena of continuous wave bi- and multistability and its relation to the observation of mode-locked cavity solitons.

  2. Growing smooth interfaces with inhomogeneous moving external fields: dynamical transitions, devil's staircases, and self-assembled ripples.

    Science.gov (United States)

    Chaudhuri, Abhishek; Sreeram, P A; Sengupta, Surajit

    2002-10-21

    We study the steady state structure and dynamics of an interface in a pure Ising system on a square lattice placed in an inhomogeneous external field with a profile designed to stabilize a flat interface and translated with velocity v(e). For small v(e), the interface is stuck to the profile, is macroscopically smooth, and is rippled with a periodicity in general incommensurate with the lattice parameter. For arbitrary orientations of the profile, the local slope of the interface locks in to one of infinitely many rational values (devil's staircase) which most closely approximates the profile. These "lock-in" structures and ripples disappear as v(e) increases. For still larger v(e) the profile detaches from the interface.

  3. Mechanisms of pit formation at strained crystalline Si(111)/Si3N4(0001) interfaces: Molecular-dynamics simulations

    Science.gov (United States)

    Bachlechner, Martina E.; Srivastava, Deepak; Owens, Eli T.; Schiffbauer, Jarrod; Anderson, Jonas T.; Burky, Melissa R.; Ducatman, Samuel C.; Gripper, Adam M.; Guffey, Eric J.; Ramos, Fernando Serrano

    2006-08-01

    Molecular-dynamics simulations of the crystalline silicon-silicon nitride interfaces are performed to investigate the mechanical failure mechanisms at the interfaces under external strain. At 8% applied tensile strain, parallel to the interface, regular crack initiation and propagation in silicon nitride and dislocation emission and propagation in silicon are observed. At larger 16% strain, however, the formation of a pit similar to that in experiments with lattice-mismatched systems is observed. The simulation results suggest the primary mechanism of pit formation is interaction of a local compressional pinch of the film at the interface with the close proximity to the arrival of a dislocation at the interface in the highly strained silicon.

  4. Synthesis of a new generation of amphiphiles with multi-cryptand headgroups: A comparative study at air–water interface

    Indian Academy of Sciences (India)

    B Sarkar; R K Gupta; R A Singh; P K Bharadwaj

    2008-06-01

    A laterally non-symmetric aza cryptand has been derivatized with two hydrophobic chains to afford amphiphiles with one cryptand headgroup and two hydrophobic tails. Three such units readily attach to 1,3,5-benzenetricarbonyl trichloride, to form a new generation of amphiphilic molecules with three cryptand headgroups and six hydrophobic chains. These molecules are studied at the air–water interface in a Langmuir trough. They readily form LB-films on a number of substrates that are characterized.

  5. LOW HANDICAP GOLFERS GENERATE MORE TORQUE AT THE SHOE-NATURAL GRASS INTERFACE WHEN USING A DRIVER

    Directory of Open Access Journals (Sweden)

    Paul Worsfold

    2008-09-01

    Full Text Available The aim was to determine the rotational torque occurring at the shoe-natural grass interface during golf swing performance with different clubs, and to determine the influence of handicap and golf shoe design. Twenty-four golfers (8 low 0-7; 8 medium 8-14; and 8 high 15+ performed 5 shots with a driver, 3-iron and 7-iron when 3 shoes were worn: a modern 8 mm metal 7-spike shoe, an alternative 7-spike shoe and a flat soled shoe. Torque was measured at the front and back foot by grass covered force platforms in an outdoor field. Torque at the shoe- natural turf interface was similar at the front foot when using a driver, 3-iron and 7-iron with maximum mean torque (Tzmax 17-19 Nm and torque generation in the entire backswing and downswing approximately 40 Nm. At the back foot, torque was less than at the front foot when using the driver, 3-iron and 7-iron. At the back foot Tzmax was 6-7 Nm, and torque generation was 10-16 Nm, with a trend for greater torque generation when using the driver rather than the irons. The metal spike shoe allowed significantly more back foot torque generation when using a driver than a flat- soled shoe (p 0.05, although back foot mean torques generated tended to be greater for the metal spike shoe. The golf shot outcomes were similar for low, medium and high handicappers in both metal and alternative spike shoes (metal: 87%; 76%; 54%; alternative: 85%; 74%; 54% respectively. The better, low handicap golfers generated significantly more back foot torque (metal spike: 18.2 Nm; alternative: 15.8 Nm; p < 0.05 when using a driver. Further research should consider back foot shoe-grass interface demands during driver usage by low handicap and lighter body-weight golfers

  6. Coupling mechanism of interface-induced generation-recombination current with the floating source in nMOSFET

    Science.gov (United States)

    Chen, Haifeng; Xie, Duan; Guo, Lixin

    2016-11-01

    This paper presents a detailed investigation of the interface trap-induced generation-recombination current IGR in an n-type MOSFET. Under the positive drain bias VD-step-mode measurement, IGR demonstrates some abnormal changes and even transforms from the generation current to the recombination current. These phenomena ascribe to the coupling mechanism of IGR with the floating source. The core of this mechanism is that the floating source leads to the variable ΔEFN, which is the difference of the electron's quasi-Fermi levels between the source and the drain. The plus-minus sign of ΔEFN determines the function of the interface trap serving as the generation or recombination center, and the magnitude of ΔEFN determines the shape of IGR curve. Additionally, the area Ω of IGR curve is introduced to verify and quantitatively describe this coupling mechanism. It is found that Ω has the linear relationship with ΔEFN and the slope is 19 p/eV. This coupling mechanism provides a potential way to control the pA current based on the interface trap.

  7. A Model Study of Inclusions Deposition, Macroscopic Transport, and Dynamic Removal at Steel-Slag Interface for Different Tundish Designs

    Science.gov (United States)

    Chen, Chao; Ni, Peiyuan; Jonsson, Lage Tord Ingemar; Tilliander, Anders; Cheng, Guoguang; Jönsson, Pär Göran

    2016-06-01

    This paper presents computational fluid dynamics (CFD) simulation results of inclusions macroscopic transport as well as dynamic removal in tundishes. A novel treatment was implemented using the deposition velocity calculated by a revised unified Eulerian deposition model to replace the widely used Stokes rising velocity in the boundary conditions for inclusions removal at the steel-slag interface in tundishes. In this study, the dynamic removal for different size groups of inclusions at different steel-slag interfaces (smooth or rough) with different absorption conditions at the interface (partially or fully absorbed) in two tundish designs was studied. The results showed that the dynamic removal ratios were higher for larger inclusions than for smaller inclusions. Besides, the dynamic removal ratio was higher for rough interfaces than for smooth interfaces. On the other hand, regarding the cases when inclusions are partially or fully absorbed at a smooth steel-slag interface, the removal ratio values are proportional to the absorption proportion of inclusions at the steel-slag interface. Furthermore, the removal of inclusions in two tundish designs, i.e., with and without a weir and a dam were compared. Specifically, the tundish with a weir and a dam exhibited a better performance with respect to the removal of bigger inclusions (radii of 5, 7, and 9 μm) than that of the case without weir and dam. That was found to be due to the strong paralleling flow near the middle part of the top surface. However, the tundish without weir and dam showed a higher removal ratio of smaller inclusions (radius of 1 μm). The reason could be the presence of a paralleling flow near the inlet zone, where the inclusions deposition velocities were much higher than in other parts.

  8. Performance Evaluation of Speech Recognition Systems as a Next-Generation Pilot-Vehicle Interface Technology

    Science.gov (United States)

    Arthur, Jarvis J., III; Shelton, Kevin J.; Prinzel, Lawrence J., III; Bailey, Randall E.

    2016-01-01

    During the flight trials known as Gulfstream-V Synthetic Vision Systems Integrated Technology Evaluation (GV-SITE), a Speech Recognition System (SRS) was used by the evaluation pilots. The SRS system was intended to be an intuitive interface for display control (rather than knobs, buttons, etc.). This paper describes the performance of the current "state of the art" Speech Recognition System (SRS). The commercially available technology was evaluated as an application for possible inclusion in commercial aircraft flight decks as a crew-to-vehicle interface. Specifically, the technology is to be used as an interface from aircrew to the onboard displays, controls, and flight management tasks. A flight test of a SRS as well as a laboratory test was conducted.

  9. Excitation and dynamics of liquid tin micrometer droplet generation

    Science.gov (United States)

    Rollinger, B.; Abhari, R. S.

    2016-07-01

    The dynamics of capillary breakup-based droplet generation are studied for an excitation system based on a tunable piezoelectrically actuated oscillating piston, which generates acoustic pressure waves at the dispenser nozzle. First, the non-ideal pressure boundary conditions of droplet breakup are measured using a fast response pressure probe. A structural analysis shows that the axial modes of the excitation system are the main reasons for the resonance peaks in the pressure response. Second, a correlation between the nozzle inlet pressure and the droplet timing jitter is established with the help of experiments and a droplet formation model. With decreasing wave number, the growth rate of the main excitation decreases, while noise contributions with wave numbers with higher growth rates lead to a non-deterministic structure of the droplet train. A highly coherent and monodisperse droplet stream is obtained when the excitation system is tuned to generate high acoustic pressures at the desired operation frequency and when the noise level on the jet is limited. The jet velocity, hence droplet spacing for a set frequency is then adjusted by varying the reservoir pressure, according to the trade-off between lowest wave number and acceptable timing jitter.

  10. Personalized keystroke dynamics for self-powered human--machine interfacing.

    Science.gov (United States)

    Chen, Jun; Zhu, Guang; Yang, Jin; Jing, Qingshen; Bai, Peng; Yang, Weiqing; Qi, Xuewei; Su, Yuanjie; Wang, Zhong Lin

    2015-01-27

    The computer keyboard is one of the most common, reliable, accessible, and effective tools used for human--machine interfacing and information exchange. Although keyboards have been used for hundreds of years for advancing human civilization, studying human behavior by keystroke dynamics using smart keyboards remains a great challenge. Here we report a self-powered, non-mechanical-punching keyboard enabled by contact electrification between human fingers and keys, which converts mechanical stimuli applied to the keyboard into local electronic signals without applying an external power. The intelligent keyboard (IKB) can not only sensitively trigger a wireless alarm system once gentle finger tapping occurs but also trace and record typed content by detecting both the dynamic time intervals between and during the inputting of letters and the force used for each typing action. Such features hold promise for its use as a smart security system that can realize detection, alert, recording, and identification. Moreover, the IKB is able to identify personal characteristics from different individuals, assisted by the behavioral biometric of keystroke dynamics. Furthermore, the IKB can effectively harness typing motions for electricity to charge commercial electronics at arbitrary typing speeds greater than 100 characters per min. Given the above features, the IKB can be potentially applied not only to self-powered electronics but also to artificial intelligence, cyber security, and computer or network access control.

  11. Dynamic modeling efforts for system interface studies for nuclear hydrogen production.

    Energy Technology Data Exchange (ETDEWEB)

    Vilim, R. B.; Nuclear Engineering Division

    2007-08-15

    System interface studies require not only identifying economically optimal equipment configurations, which involves studying mainly full power steady-state operation, but also assessing the operability of a design during load change and startup and assessing safety-related behavior during upset conditions. This latter task is performed with a dynamic simulation code. This report reviews the requirements of such a code. It considers the types of transients that will need to be simulated, the phenomena that will be present, the models best suited for representing the phenomena, and the type of numerical solution scheme for solving the models to obtain the dynamic response of the combined nuclear-hydrogen plant. Useful insight into plant transient behavior prior to running a dynamics code is obtained by some simple methods that take into account component time constants and energy capacitances. Methods for determining reactor stability, plant startup time, and temperature response during load change, and tripping of the reactor are described. Some preliminary results are presented.

  12. On the implementation of error handling in dynamic interfaces to scientific codes

    Energy Technology Data Exchange (ETDEWEB)

    Solomon, Cynthia Jean [Univ. of California, Davis, CA (United States)

    1993-11-01

    With the advent of powerful workstations with windowing systems, the scientific community has become interested in user friendly interfaces as a means of promoting the distribution of scientific codes to colleagues. Distributing scientific codes to a wider audience can, however, be problematic because scientists, who are familiar with the problem being addressed but not aware of necessary operational details, are encouraged to use the codes. A more friendly environment that not only guides user inputs, but also helps catch errors is needed. This thesis presents a dynamic graphical user interface (GUI) creation system with user controlled support for error detection and handling. The system checks a series of constraints defining a valid input set whenever the state of the system changes and notifies the user when an error has occurred. A naive checking scheme was implemented that checks every constraint every time the system changes. However, this method examines many constraints whose values have not changed. Therefore, a minimum evaluation scheme that only checks those constraints that may have been violated was implemented. This system was implemented in a prototype and user testing was used to determine if it was a success. Users examined both the GUI creation system and the end-user environment. The users found both to be easy to use and efficient enough for practical use. Moreover, they concluded that the system would promote distribution.

  13. Stability of interfaces and stochastic dynamics in the regime of partial wetting.

    CERN Document Server

    Bodineau, T

    2003-01-01

    The goal of this paper is twofold. First, assuming strict convexity of the surface tension, we derive a stability property with respect to the Hausdorff distance of a coarse grained representation of the interface between the two pure phases of the Ising model. This improves the $\\bbL^1$ description of phase segregation. Using this result and an additional assumption on mixing properties of the underlying FK measures, we are then able to extend to higher dimensions previous results by Martinelli on the spectral gap of the two-dimensional Glauber dynamics. Our assumptions can be easily verified for low enough temperatures and, presumably, hold true in the whole of the phase coexistence region.

  14. Molecular dynamics simulations of the adsorption of amino acids on the hydroxyapatite {100}-water interface

    Institute of Scientific and Technical Information of China (English)

    Zhi-sen ZHANG; Hai-hua PAN; Rui-kang TANG

    2008-01-01

    The understanding of interfaces and interaction of organic molecules and inorganic materials are the important issues in biomineralization. Experimentally, it has been found that amino acids (AA) can regulate the morphology of hydroxyapatite (HAP) crystals significantly. In this study, molecular dynamics simulation is employed to investigate the detailed adsorption behavior of polar, ionic, and hydrophobic AA on the {100} face of HAP at the atomic level. The results indicate that various AA are adsorbed on the HAP crystal surface mainly by amino and carboxylate groups at the specific sites. Multiple inter-action points are found for polar and ionic AA. The adsorbed AA molecules occupy the Ca and P sites of the HAP surfaces which may inhibit and regulate the HAP growth. The adsorbed amino acid layer can also change the interfacial hydration layer and influence the transporta-tion of ions in and out of HAP, which may be another strategy of biological control in biomineralization.

  15. Dynamic adsorption of catechol at the goethite/aqueous solution interface: a molecular-scale study.

    Science.gov (United States)

    Yang, Yanli; Yan, Wei; Jing, Chuanyong

    2012-10-16

    Insights from molecular-level mechanisms of catechol adsorption on goethite can further our understanding of the fate and transport of hydroxyaromatic compounds in the environment. The motivation for our study is to explore the dynamic adsorption process of catechol at the goethite/aqueous interface on the molecular scale. Multiple complementary techniques including macroscopic adsorption experiments, flow-cell ATR-FTIR measurement, 2D IR correlation analysis, and quantum chemical calculations were used to study the adsorption mechanisms. Our results show that the adsorption of catechol was elevated at high pH but was not affected by ionic strength because of the formation of inner-sphere complexes. Catechol adsorbed on goethite in mononuclear monodentate and binuclear bidentate configurations in the pH range of 5 to 9. Partial mononuclear monodentate structures could be converted to binuclear bidentate complexes under basic conditions and with increasing surface coverage.

  16. Interface between platinum(111) and liquid isopropanol (2-propanol): a model for molecular dynamics studies.

    Science.gov (United States)

    Tarmyshov, Konstantin B; Müller-Plathe, Florian

    2007-02-21

    A molecular dynamics model and its parametrization procedure are devised and used to study adsorption of isopropanol on platinum(111) (Pt(111)) surface in unsaturated and oversaturated coverages regimes. Static and dynamic properties of the interface between Pt(111) and liquid isopropanol are also investigated. The magnitude of the adsorption energy at unsaturated level increases at higher coverages. At the oversaturated coverage (multilayer adsorption) the adsorption energy reduces, which coincides with findings by Panja et al. in their temperature-programed desorption experiment [Surf. Sci. 395, 248 (1998)]. The density analysis showed a strong packing of molecules at the interface followed by a depletion layer and then by an oscillating density profile up to 3 nm. The distribution of individual atom types showed that the first adsorbed layer forms a hydrophobic methyl "brush." This brush then determines the distributions further from the surface. In the second layer methyl and methine groups are closer to the surface and followed by the hydroxyl groups; the third layer has exactly the inverted distribution. The alternating pattern extends up to about 2 nm from the surface. The orientational structure of molecules as a function of distance of molecules is determined by the atom distribution and surprisingly does not depend on the electrostatic or chemical interactions of isopropanol with the metal surface. However, possible formation of hydrogen bonds in the first layer is notably influenced by these interactions. The surface-adsorbate interactions influence the mobility of isopropanol molecules only in the first layer. Mobility in the higher layers is independent of these interactions.

  17. Prosthetics socket that incorporates an air splint system focusing on dynamic interface pressure.

    Science.gov (United States)

    Razak, Nasrul Anuar Abd; Osman, Noor Azuan Abu; Gholizadeh, Hossein; Ali, Sadeeq

    2014-08-01

    The interface pressure between the residual limb and prosthetic socket has a significant effect on an amputee's satisfaction and comfort. This paper presents the design and performance of a new prosthetic socket that uses an air splint system. The air splint prosthetic socket system was implemented by combining the air splint with a pressure sensor that the transhumeral user controls through the use of a microcontroller. The modular construction of the system developed allows the FSR pressure sensors that are placed inside the air splint socket to determine the required size and fitting for the socket used. Fifteen transhumeral amputees participated in the study. The subject's dynamic pressure on the socket that's applied while wearing the air splint systems was recorded using F-socket transducers and microcontroller analysis. The values collected by the F-socket sensor for the air splint prosthetic socket system were determined accordingly by comparing the dynamic pressure applied using statically socket. The pressure volume of the air splint fluctuated and was recorded at an average of 38 kPa (2.5) to 41 kPa (1.3) over three hours. The air splint socket might reduce the pressure within the interface of residual limb. This is particularly important during the daily life activities and may reduce the pain and discomfort at the residual limb in comparison to the static socket. The potential development of an auto-adjusted socket that uses an air splint system as the prosthetic socket will be of interest to researchers involved in rehabilitation engineering, prosthetics and orthotics.

  18. [?]Nonlinear Issues in the Aerothermochemistry of Gases and Materials and the Associated Physics and Dynamics of Interfaces

    Science.gov (United States)

    Johnson, Joseph A., III

    1996-01-01

    Our research and technology are focused on nonlinear issues in the aerothermochemistry of gases and materials and the associated physics and dynamics of interfaces. Our program is now organized to aggressively support the NASA Aeronautics Enterprise so as to: (a) develop a new generation of environmentally compatible, economic subsonic aircraft; (b) develop the technology base for an economically viable and environmentally compatible high-speed civil transport; (c) develop the technology options for new capabilities in high-performance aircraft; (d) develop hypersonic technologies for air-breathing flight; and (e) develop advanced concepts, understanding of physical phenomena, and theoretical, experimental, and computational tools for advanced aerospace systems. The implications from our research for aeronautical and aerospace technology have been both broad and deep. For example, using advanced computational techniques, we have determined exact solutions for the Schrodinger equation in electron-molecule scattering allowing us to evaluate atmospheric models important to reentry physics. We have also found a new class of exact solutions for the Navier Stokes equations. In experimental fluid dynamics, we have found explicit evidence of turbulence modification of droplet sizes in shock tube flow with condensation. We have developed a new diagnostic tool for the direct estimation of flow velocities at MHz sampling rates in quasi-one dimensional turbulent flow. This procedure suggests an unexpected confirmation of the possibility of 'natural' closure in Reynolds stresses with deep implications for the development of turbulent models. A transient increase is observed in both the spectral energy decay rate and the degree of chaotic complexity at the interface of a shock wave and a turbulent ionized gas. Even though the gas is apparently brought to rest by the shock wave, no evidence is found either of the expected relaminarization. A unique diamond-shaped nozzle has been

  19. Sum Frequency Generation Vibrational Spectroscopy of Adsorbed Amino Acids, Peptides and Proteins of Hydrophilic and Hydrophobic Solid-Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Holinga IV, George Joseph [Univ. of California, Berkeley, CA (United States)

    2010-09-01

    Sum frequency generation (SFG) vibrational spectroscopy was used to investigate the interfacial properties of several amino acids, peptides, and proteins adsorbed at the hydrophilic polystyrene solid-liquid and the hydrophobic silica solid-liquid interfaces. The influence of experimental geometry on the sensitivity and resolution of the SFG vibrational spectroscopy technique was investigated both theoretically and experimentally. SFG was implemented to investigate the adsorption and organization of eight individual amino acids at model hydrophilic and hydrophobic surfaces under physiological conditions. Biointerface studies were conducted using a combination of SFG and quartz crystal microbalance (QCM) comparing the interfacial structure and concentration of two amino acids and their corresponding homopeptides at two model liquid-solid interfaces as a function of their concentration in aqueous solutions. The influence of temperature, concentration, equilibration time, and electrical bias on the extent of adsorption and interfacial structure of biomolecules were explored at the liquid-solid interface via QCM and SFG. QCM was utilized to quantify the biological activity of heparin functionalized surfaces. A novel optical parametric amplifier was developed and utilized in SFG experiments to investigate the secondary structure of an adsorbed model peptide at the solid-liquid interface.

  20. Monitoring DNA hybridization and thermal dissociation at the silica/water interface using resonantly enhanced second harmonic generation spectroscopy.

    Science.gov (United States)

    Azam, Md Shafiul; Gibbs-Davis, Julianne M

    2013-09-03

    The immobilization of oligonucleotide sequences onto glass supports is central to the field of biodiagnostics and molecular biology with the widespread use of DNA microarrays. However, the influence of confinement on the behavior of DNA immobilized on silica is not well understood owing to the difficulties associated with monitoring this buried interface. Second harmonic generation (SHG) is an inherently surface specific technique making it well suited to observe processes at insulator interfaces like silica. Using a universal 3-nitropyrolle nucleotide as an SHG-active label, we monitored the hybridization rate and thermal dissociation of a 15-mer of DNA immobilized at the silica/aqueous interface. The immobilized DNA exhibits hybridization rates on the minute time scale, which is much slower than hybridization kinetics in solution but on par with hybridization behavior observed at electrochemical interfaces. In contrast, the thermal dissociation temperature of the DNA immobilized on silica is on average 12 °C lower than the analogous duplex in solution, which is more significant than that observed on other surfaces like gold. We attribute the destabilizing affect of silica to its negatively charged surface at neutral pH that repels the hybridizing complementary DNA.

  1. Dynamic airspace configuration algorithms for next generation air transportation system

    Science.gov (United States)

    Wei, Jian

    The National Airspace System (NAS) is under great pressure to safely and efficiently handle the record-high air traffic volume nowadays, and will face even greater challenge to keep pace with the steady increase of future air travel demand, since the air travel demand is projected to increase to two to three times the current level by 2025. The inefficiency of traffic flow management initiatives causes severe airspace congestion and frequent flight delays, which cost billions of economic losses every year. To address the increasingly severe airspace congestion and delays, the Next Generation Air Transportation System (NextGen) is proposed to transform the current static and rigid radar based system to a dynamic and flexible satellite based system. New operational concepts such as Dynamic Airspace Configuration (DAC) have been under development to allow more flexibility required to mitigate the demand-capacity imbalances in order to increase the throughput of the entire NAS. In this dissertation, we address the DAC problem in the en route and terminal airspace under the framework of NextGen. We develop a series of algorithms to facilitate the implementation of innovative concepts relevant with DAC in both the en route and terminal airspace. We also develop a performance evaluation framework for comprehensive benefit analyses on different aspects of future sector design algorithms. First, we complete a graph based sectorization algorithm for DAC in the en route airspace, which models the underlying air route network with a weighted graph, converts the sectorization problem into the graph partition problem, partitions the weighted graph with an iterative spectral bipartition method, and constructs the sectors from the partitioned graph. The algorithm uses a graph model to accurately capture the complex traffic patterns of the real flights, and generates sectors with high efficiency while evenly distributing the workload among the generated sectors. We further improve

  2. High-harmonic generation enhanced by dynamical electron correlation

    CERN Document Server

    Tikhomirov, Iliya; Ishikawa, Kenichi L

    2016-01-01

    We theoretically study multielectron effects in high-harmonic generation (HHG), using all-electron first-principles simulations for a one-dimensional (1D) model atom. In addition to usual plateau and cutoff (from a cation in the present case, since the neutral is immediately ionized), we find a prominent resonance peak far above the plateau and a second plateau extended beyond the first cutoff. These features originate from the dication response enhanced by orders of magnitude due to the action of the Coulomb force from the rescattering electron, and, hence, are a clear manifestation of electron correlation. Although the present simulations are done in 1D, the physical mechanism underlying the dramatic enhancement is expected to hold also for three-dimensional real systems. This will provide new possibilities to explore dynamical electron correlation in intense laser fields using HHG, which is usually considered to be of single-electron nature in most cases.

  3. Nonsingular electrovacuum solutions with dynamically generated cosmological constant

    Energy Technology Data Exchange (ETDEWEB)

    Guendelman, E.I., E-mail: guendel@bgumail.bgu.ac.il [Physics Department, Ben Gurion University of the Negev, Beer Sheva 84105 (Israel); Olmo, Gonzalo J., E-mail: gonzalo.olmo@csic.es [Departamento de Física Teórica and IFIC, Centro Mixto Universidad de Valencia – CSIC, Universidad de Valencia, Burjassot 46100, Valencia (Spain); Rubiera-Garcia, D., E-mail: drubiera@fisica.ufpb.br [Departamento de Física, Universidade Federal da Paraíba, 58051-900 João Pessoa, Paraíba (Brazil); Vasihoun, M., E-mail: maharyw@gmail.com [Physics Department, Ben Gurion University of the Negev, Beer Sheva 84105 (Israel)

    2013-11-04

    We consider static spherically symmetric configurations in a Palatini extension of General Relativity including R{sup 2} and Ricci-squared terms, which is known to replace the central singularity by a wormhole in the electrovacuum case. We modify the matter sector of the theory by adding to the usual Maxwell term a nonlinear electromagnetic extension which is known to implement a confinement mechanism in flat space. One feature of the resulting theory is that the nonlinear electric field leads to a dynamically generated cosmological constant. We show that with this matter source the solutions of the model are asymptotically de Sitter and possess a wormhole topology. We discuss in some detail the conditions that guarantee the absence of singularities and of traversable wormholes.

  4. Protein dynamics at Eph receptor-ligand interfaces as revealed by crystallography, NMR and MD simulations

    Directory of Open Access Journals (Sweden)

    Qin Haina

    2012-01-01

    Full Text Available Abstract Background The role of dynamics in protein functions including signal transduction is just starting to be deciphered. Eph receptors with 16 members divided into A- and B- subclasses are respectively activated by 9 A- and B-ephrin ligands. EphA4 is the only receptor capable of binding to all 9 ephrins and small molecules with overlapped interfaces. Results We first determined the structures of the EphA4 ligand binding domain (LBD in two crystals of P1 space group. Noticeably, 8 EphA4 molecules were found in one asymmetric unit and consequently from two crystals we obtained 16 structures, which show significant conformational variations over the functionally critical A-C, D-E, G-H and J-K loops. The 16 new structures, together with previous 9 ones, can be categorized into two groups: closed and open forms which resemble the uncomplexed and complexed structures of the EphA4 LBD respectively. To assess whether the conformational diversity over the loops primarily results from the intrinsic dynamics, we initiated 30-ns molecular dynamics (MD simulations for both closed and open forms. The results indicate that the loops do have much higher intrinsic dynamics, which is further unravelled by NMR H/D exchange experiments. During simulations, the open form has the RMS deviations slightly larger than those of the closed one, suggesting the open form may be less stable in the absence of external contacts. Furthermore, no obvious exchange between two forms is observed within 30 ns, implying that they are dynamically separated. Conclusions Our study provides the first experimental and computational result revealing that the intrinsic dynamics are most likely underlying the conformational diversity observed for the EphA4 LBD loops mediating the binding affinity and specificity. Interestingly, the open conformation of the EphA4 LBD is slightly unstable in the absence of it natural ligand ephrins, implying that the conformational transition from the

  5. An implantable wireless neural interface for recording cortical circuit dynamics in moving primates

    Science.gov (United States)

    Borton, David A.; Yin, Ming; Aceros, Juan; Nurmikko, Arto

    2013-04-01

    Objective. Neural interface technology suitable for clinical translation has the potential to significantly impact the lives of amputees, spinal cord injury victims and those living with severe neuromotor disease. Such systems must be chronically safe, durable and effective. Approach. We have designed and implemented a neural interface microsystem, housed in a compact, subcutaneous and hermetically sealed titanium enclosure. The implanted device interfaces the brain with a 510k-approved, 100-element silicon-based microelectrode array via a custom hermetic feedthrough design. Full spectrum neural signals were amplified (0.1 Hz to 7.8 kHz, 200× gain) and multiplexed by a custom application specific integrated circuit, digitized and then packaged for transmission. The neural data (24 Mbps) were transmitted by a wireless data link carried on a frequency-shift-key-modulated signal at 3.2 and 3.8 GHz to a receiver 1 m away by design as a point-to-point communication link for human clinical use. The system was powered by an embedded medical grade rechargeable Li-ion battery for 7 h continuous operation between recharge via an inductive transcutaneous wireless power link at 2 MHz. Main results. Device verification and early validation were performed in both swine and non-human primate freely-moving animal models and showed that the wireless implant was electrically stable, effective in capturing and delivering broadband neural data, and safe for over one year of testing. In addition, we have used the multichannel data from these mobile animal models to demonstrate the ability to decode neural population dynamics associated with motor activity. Significance. We have developed an implanted wireless broadband neural recording device evaluated in non-human primate and swine. The use of this new implantable neural interface technology can provide insight into how to advance human neuroprostheses beyond the present early clinical trials. Further, such tools enable mobile

  6. An automated algorithm for the generation of dynamically reconstructed trajectories

    Science.gov (United States)

    Komalapriya, C.; Romano, M. C.; Thiel, M.; Marwan, N.; Kurths, J.; Kiss, I. Z.; Hudson, J. L.

    2010-03-01

    The lack of long enough data sets is a major problem in the study of many real world systems. As it has been recently shown [C. Komalapriya, M. Thiel, M. C. Romano, N. Marwan, U. Schwarz, and J. Kurths, Phys. Rev. E 78, 066217 (2008)], this problem can be overcome in the case of ergodic systems if an ensemble of short trajectories is available, from which dynamically reconstructed trajectories can be generated. However, this method has some disadvantages which hinder its applicability, such as the need for estimation of optimal parameters. Here, we propose a substantially improved algorithm that overcomes the problems encountered by the former one, allowing its automatic application. Furthermore, we show that the new algorithm not only reproduces the short term but also the long term dynamics of the system under study, in contrast to the former algorithm. To exemplify the potential of the new algorithm, we apply it to experimental data from electrochemical oscillators and also to analyze the well-known problem of transient chaotic trajectories.

  7. Disorderly Deliberation? Generative Dynamics of Global Climate Justice

    Directory of Open Access Journals (Sweden)

    James Goodman

    2011-12-01

    Full Text Available Theorisations of global governance invariably conceive of it as bringing order to disorder, whether by increasing the ‘density’ of interstate society, or by expressing the leverage of global civil society. This paper seeks to invert the frame, and to take seriously the active disordering of governance, as a generative challenge, that creates new justice claims, and opens-up new fields of public deliberation. Global climate governance is a particularly powerful context in which to track these dynamics. Climate change imposes its own pace of policy reform, forcing new imperatives; it also imposes its own remarkable scope, in terms of global reach and all-encompassing depth. The paper seeks-out generative disjunctures, where existing justice principles that underpin climate governance are challenged, disestablished, and reordered. The paper explores these themes as a way of mapping contending and conflicting trajectories in the development of climate justice as a principle of governance. The disordering effects of climate governance, the social and political forces that arise out of them and their roles in producing contender principles and practices are highlighted. We may then arrive at a conceptualization of climate governance as a necessarily disorderly process, which addresses cumulative and unanticipated challenges of climate change through successive reorientations in its modus operandi. As such, climate governance may be enabled to proceed through and beyond immediate accommodations, to offer new possibilities grounded in new rules of the game that widen realms of engagement and more effectively apprehend the challenges posed.

  8. Exploring the Dynamics of a Quantum-Mechanical Compton Generator

    Science.gov (United States)

    Kandes, Martin; Carretero, Ricardo

    2017-01-01

    In 1913, when American physicist Arthur Compton was an undergraduate, he invented a simple way to measure the rotation rate of the Earth with a tabletop-sized experiment. The experiment consisted of a large diameter circular ring of thin glass tubing filled with water and oil droplets. After placing the ring in a plane perpendicular to the surface of the Earth and allowing the fluid mixture of oil and water to come to rest, he then abruptly rotated the ring, flipping it 180 degrees about an axis passing through its own plane. The result of the experiment was that the water acquired a measurable drift velocity due to the Coriolis effect arising from the daily rotation of the Earth about its own axis. Compton measured this induced drift velocity by observing the motion of the oil droplets in the water with a microscope. This device, which is now named after him, is known as a Compton generator. The fundamental research objective of this project is to explore the dynamics of a quantum-mechanical analogue to the classical Compton generator experiment through the use of numerical simulations. We present our preliminary results on this system and the future direction of the project. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant Number ACI-1053575.

  9. Boron induced charge traps near the interface of Si/SiO{sub 2} probed by second harmonic generation

    Energy Technology Data Exchange (ETDEWEB)

    Park, Heungman; Varga, Kalman; Tolk, Norman [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Qi, Jingbo [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); National High Magnetic Field Laboratory, Tallahassee, Florida 32310 (United States); Xu, Ying [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Zomega Terahertz Corporation, Troy, New York 12180 (United States); Weiss, Sharon M. [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States); Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, Tennessee 37235 (United States); Rogers, Bridget R. [Department of Chemical and Biomolecular Engineering, Nashville, Vanderbilt University, Tennessee 37235 (United States); Luepke, Gunter [Department of Applied Science, College of William and Mary, Williamsburg, Virginia 23187 (United States)

    2010-08-15

    We review recent second harmonic generation (SHG) measurements for highly boron-doped Si/SiO{sub 2} systems. Using electric field sensitive time-dependent SHG (TD-SHG), we determined that the direction of the initial DC electric field at the interface induced by boron induced charge traps is from oxide to silicon thus demonstrating that the boron induced charge traps in the oxide are positively charged. For a thin oxide ({proportional_to}2 nm) both boron traps and O{sub 2} surface oxide traps contribute. However, for a highly boron-doped Si/SiO{sub 2} sample with a thick thermally grown oxide (thickness: 12 nm), the TD-SHG signal exhibits a monotonic decrease arising from filling only the boron charge traps. By fitting our data, we show that the interface effective susceptibility vertical stroke {chi}{sup (2)} vertical stroke is heavily dependent on doping concentration. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  10. Generation of ions in a pulsed ion source with an interface based on a polymer track membrane

    Science.gov (United States)

    Balakin, A. A.; Khidirov, S. G.; Buido, E. A.

    2016-10-01

    The time-of-flight spectra of ions generated during the extraction of negative ions from the KI solution in water-glycerin mixture by high-strength electric field pulses are studied using a source with an interface based on a polymer track membrane. It has been shown that the ions formed in secondary processes of bombardment of the membrane surface make a considerable contribution to the observed spectra. It has been found that the peaks of negative hydrogen ions have the highest intensity in the spectrum, indicating effective emission of these ions during the bombardment of polyethylene terephthalate by secondary ions with an energy of about 6 keV. The main trends in the modification of the membrane interface to reduce the fraction of secondary ions in the ion beam have been outlined.

  11. First principles molecular dynamics of metal/water interfaces under bias potential

    Science.gov (United States)

    Pedroza, Luana; Brandimarte, Pedro; Rocha, Alexandre; Fernandez-Serra, Marivi

    2014-03-01

    Understanding the interaction of the water-metal system at an atomic level is extremely important in electrocatalysts for fuel cells, photocatalysis among other systems. The question of the interface energetics involves a detailed study of the nature of the interactions between water-water and water-substrate. A first principles description of all components of the system is the most appropriate methodology in order to advance understanding of electrochemically processes. In this work we describe, using first principles molecular dynamics simulations, the dynamics of a combined surface(Au and Pd)/water system both in the presence and absence of an external bias potential applied to the electrodes, as one would come across in electrochemistry. This is accomplished using a combination of density functional theory (DFT) and non-equilibrium Green's functions methods (NEGF), thus accounting for the fact that one is dealing with an out-of-equilibrium open system, with and without van der Waals interactions. DOE Early Career Award No. DE-SC0003871.

  12. Measuring Dynamic Signals with Direct Sensor-to-Microcontroller Interfaces Applied to a Magnetoresistive Sensor.

    Science.gov (United States)

    Sifuentes, Ernesto; Gonzalez-Landaeta, Rafael; Cota-Ruiz, Juan; Reverter, Ferran

    2017-05-18

    This paper evaluates the performance of direct interface circuits (DIC), where the sensor is directly connected to a microcontroller, when a resistive sensor subjected to dynamic changes is measured. The theoretical analysis provides guidelines for the selection of the components taking into account both the desired resolution and the bandwidth of the input signal. Such an analysis reveals that there is a trade-off between the sampling frequency and the resolution of the measurement, and this depends on the selected value of the capacitor that forms the RC circuit together with the sensor resistance. This performance is then experimentally proved with a DIC measuring a magnetoresistive sensor exposed to a magnetic field of different frequencies, amplitudes, and waveforms. A sinusoidal magnetic field up to 1 kHz can be monitored with a resolution of eight bits and a sampling frequency of around 10 kSa/s. If a higher resolution is desired, the sampling frequency has to be lower, thus limiting the bandwidth of the dynamic signal under measurement. The DIC is also applied to measure an electrocardiogram-type signal and its QRS complex is well identified, which enables the estimation, for instance, of the heart rate.

  13. Tools for Modeling and Generating Safe Interface Interactions in Web Applications

    OpenAIRE

    Brambilla, Marco; Cabot, Jordi; Grossniklaus, Michael

    2010-01-01

    Modern Web applications that embed sophisticated user interfaces and business logic have rendered the original interaction paradigm of the Web obsolete. In previous work, we have advocated a paradigm shift from static content pages that are browsed by hyperlinks to a state-based model where back and forward navigation is replaced by a full-fledged interactive application paradigm, featuring undo and redo capabilities, with support for exception management policies and transactional properties...

  14. Load Sharing Using Droop Control for Parallel Operation of Matrix Converters as Distributed Generator Interfaces in Isolated Mode

    DEFF Research Database (Denmark)

    Liu, Xiong; Loh, Poh Chiang; Blaabjerg, Frede

    2012-01-01

    or load is connected to the current source side. During grid fault or intentional islanded operation, the DGs need to supply local loads with high quality voltage and share the loads proportionally to their power ratings. This paper proposes droop control strategy for two parallel MCs with two separate......Matrix converter (MC) can be used as ac type distributed generator (DG) interface in microgrid. Reverse power flow operation of MC can be implemented to meet voltage boost requirement, where the input ac generator is connected to the converter's voltage source side and the output utility grid...... be controlled coordinately to make sure that the generator side active power reference is derived from the load side power consumption in a single MC. Simulation results are provided to validate the effectiveness of the control schemes for the proposed parallel MC system....

  15. MULTIPLE SCATTERING AND DYNAMIC STRESS ANALYSIS OF ELASTIC WAVES IN A FIBER—REINFORCED COMPOSITE WITH INTERFACES

    Institute of Scientific and Technical Information of China (English)

    李凤明; 胡超; 徐敏强; 黄文虎

    2003-01-01

    Based on the theory of elastic dynamics, multiple scattering of elastic waves anddynamic stress concentrations in fiber-reinforced composite are studied. The analytical expressions ofelastic waves in different regions are presented. The mode coefficients of elastic waves are determinedin accordance with the continuous conditions of displacement and stress on the boundary of the multi-interfaces. By using the addition theorem of Hankel functions, the formula of scattered wave fields indifferent local coordinates are transformed into those in one local coordinate to determine the unknowncoefficients and dynamic stress concentration factors (DSCFs). The influences of the distance betweentwo inclusions, material properties and structural size on the DSCFs near the interfaces are analyzed.As examples, the numerical results of DSCFs near the interfaces for two kinds of fiber-reinforcedcomposites are presented and discussed.

  16. Photo-modulated thin film transistor based on dynamic charge transfer within quantum-dots-InGaZnO interface

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiang [Electronic Science and Engineering School, Southeast University, Nanjing (China); National Center for Nanoscience and Technology, Beijing (China); Yang, Xiaoxia; Liu, Mingju [National Center for Nanoscience and Technology, Beijing (China); Tao, Zhi; Wei, Lei, E-mail: lw@seu.edu.cn; Li, Chi, E-mail: lichi@seu.edu.cn; Zhang, Xiaobing; Wang, Baoping [Electronic Science and Engineering School, Southeast University, Nanjing (China); Dai, Qing, E-mail: daiq@nanoctr.cn [National Center for Nanoscience and Technology, Beijing (China); London Center for Nanotechnology, University College London, London WC1H 0AH (United Kingdom); Nathan, Arokia [Electronic Science and Engineering School, Southeast University, Nanjing (China); London Center for Nanotechnology, University College London, London WC1H 0AH (United Kingdom)

    2014-03-17

    The temporal development of next-generation photo-induced transistor across semiconductor quantum dots and Zn-related oxide thin film is reported in this paper. Through the dynamic charge transfer in the interface between these two key components, the responsibility of photocurrent can be amplified for scales of times (∼10{sup 4} A/W 450 nm) by the electron injection from excited quantum dots to InGaZnO thin film. And this photo-transistor has a broader waveband (from ultraviolet to visible light) optical sensitivity compared with other Zn-related oxide photoelectric device. Moreover, persistent photoconductivity effect can be diminished in visible waveband which lead to a significant improvement in the device's relaxation time from visible illuminated to dark state due to the ultrafast quenching of quantum dots. With other inherent properties such as integrated circuit compatible, low off-state current and high external quantum efficiency resolution, it has a great potential in the photoelectric device application, such as photodetector, phototransistor, and sensor array.

  17. MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories

    KAUST Repository

    Abdel-Azeim, Safwat

    2014-05-06

    Background: Molecular Dynamics ( MD) simulations of protein complexes suffer from the lack of specific tools in the analysis step. Analyses of MD trajectories of protein complexes indeed generally rely on classical measures, such as the RMSD, RMSF and gyration radius, conceived and developed for single macromolecules. As a matter of fact, instead, researchers engaged in simulating the dynamics of a protein complex are mainly interested in characterizing the conservation/variation of its biological interface. Results: On these bases, herein we propose a novel approach to the analysis of MD trajectories or other conformational ensembles of protein complexes, MDcons, which uses the conservation of inter-residue contacts at the interface as a measure of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility, we used this novel approach to study two protein-protein complexes with interfaces of comparable size and both dominated by hydrophilic interactions, but having binding affinities at the extremes of the experimental range. MDcons is demonstrated to be extremely useful to analyse the MD trajectories of the investigated complexes, adding important insight into the dynamic behavior of their biological interface. Conclusions: MDcons specifically allows the user to highlight and characterize the dynamics of the interface in protein complexes and can thus be used as a complementary tool for the analysis of MD simulations of both experimental and predicted structures of protein complexes.

  18. A narrow amide I vibrational band observed by sum frequency generation spectroscopy reveals highly ordered structures of a biofilm protein at the air/water interface.

    Science.gov (United States)

    Wang, Zhuguang; Morales-Acosta, M Daniela; Li, Shanghao; Liu, Wei; Kanai, Tapan; Liu, Yuting; Chen, Ya-Na; Walker, Frederick J; Ahn, Charles H; Leblanc, Roger M; Yan, Elsa C Y

    2016-02-18

    We characterized BslA, a bacterial biofilm protein, at the air/water interface using vibrational sum frequency generation spectroscopy and observed one of the sharpest amide I bands ever reported. Combining methods of surface pressure measurements, thin film X-ray reflectivity, and atomic force microscopy, we showed extremely ordered BslA at the interface.

  19. Negative charge and charging dynamics in Al2O3 films on Si characterized by second-harmonic generation

    Science.gov (United States)

    Gielis, J. J. H.; Hoex, B.; van de Sanden, M. C. M.; Kessels, W. M. M.

    2008-10-01

    Thin films of Al2O3 synthesized by atomic layer deposition provide an excellent level of interface passivation of crystalline silicon (c-Si) after a postdeposition anneal. The Al2O3 passivation mechanism has been elucidated by contactless characterization of c-Si/Al2O3 interfaces by optical second-harmonic generation (SHG). SHG has revealed a negative fixed charge density in as-deposited Al2O3 on the order of 1011 cm-2 that increased to 1012-1013 cm-2 upon anneal, causing effective field-effect passivation. In addition, multiple photon induced charge trapping dynamics suggest a reduction in recombination channels after anneal and indicate a c-Si/Al2O3 conduction band offset of 2.02±0.04 eV.

  20. Dynamic headspace generation and quantitation of triacetone triperoxide vapor.

    Science.gov (United States)

    Giordano, Braden C; Lubrano, Adam L; Field, Christopher R; Collins, Greg E

    2014-02-28

    Two methods for quantitation of triacetone triperoxide (TATP) vapor using a programmable temperature vaporization (PTV) inlet coupled to a gas chromatography/mass spectrometer (GC/MS) have been demonstrated. The dynamic headspace of bulk TATP was mixed with clean humid air to produce a TATP vapor stream. Sampling via a heated transfer line to a PTV inlet with a Tenax-TA™ filled liner allowed for direct injection of the vapor stream to a GC/MS for vapor quantitation. TATP was extracted from the vapor stream and subsequently desorbed from the PTV liner for splitless injection on the GC column. Calibration curves were prepared using solution standards with a standard split/splitless GC inlet for quantitation of the TATP vapor. Alternatively, vapor was sampled onto a Tenax-TA™ sample tube and placed into a thermal desorption system. In this instance, vapor was desorbed from the tube and subsequently trapped on a liquid nitrogen cooled PTV inlet. Calibration curves for this method were prepared from direct liquid injection of standards onto samples tube with the caveat that a vacuum is applied to the tube during deposition to ensure that the volatile TATP penetrates into the tube. Vapor concentration measurements, as determined by either GC/MS analysis or mass gravimetry of the bulk TATP, were statistically indistinguishable. Different approaches to broaden the TATP vapor dynamic range, including diluent air flow, sample chamber temperature, sample vial orifice size, and sample size are discussed. Vapor concentrations between 50 and 5400ngL(-1) are reported, with stable vapor generation observed for as long as 60 consecutive hours.

  1. Dynamic analysis of structures with elastomers using substructuring with non-matched interfaces and improved modeling of elastomer properties

    Science.gov (United States)

    Lin, Hejie

    A variety of engineering structures are composed of linear structural components connected by elastomers. The components are commonly analyzed using large-scale finite element models. Examples include engine crankshafts with torsional dampers, engine structures with an elastomeric gasket between the head and the block, engine-vehicle structures using elastomeric engine mounts, etc. An analytical method is presented in this research for the dynamic analysis of large-scale structures with elastomers. The dissertation has two major parts. In the first part, a computationally efficient substructuring method is developed for substructures with non-matched interface meshes. The method is based on the conventional fixed-interface, Craig-Bampton component mode synthesis (CMS) method. However, its computational efficiency is greatly enhanced with the introduction of interface modes. Kriging interpolation at the interfaces between substructures ensures compatibility of deformation. In the second part, a series of dynamic measurements of mechanical properties of elastomers is presented. Dynamic stiffness as a function of frequency under controlled temperature and vibrational amplitude is measured. Also, the strain and stress relaxation behavior is tested to investigate the linearity and histeresis of an elastomer. The linearity of dynamic stiffness is studied and discussed in detail through the strain and stress relaxation test. The dynamic stiffness of elastomers is measured at different conditions such as temperature, frequency, and amplitude. The relationships between dynamic stiffness and temperature, and frequency and amplitude are discussed. After the dynamic properties of an elastomer are measured, a mathematical model is presented for characterizing the frequency and temperature-dependent properties of elastomers from the fundamental features of the molecular chains forming them. Experimental observations are used in the model development to greatly enhance the

  2. FANTASTIC-5G: flexible air interface for scalable service delivery within wireless communication networks of the 5th generation

    DEFF Research Database (Denmark)

    Schaich, Frank; Sayrac, Berna; Elayoubi, Salaheddine

    2016-01-01

    5th generation mobile networks will have to cope with a high degree of heterogeneity in terms of services, mobility, number of devices and so on. Thus, diverse and often contradicting key performance indicators need to be supported, but having multiple radio access technologies for multi-service...... support below 6 GHz will be too costly. FANTASTIC-5G will develop a new multi-service air interface through a modular design. To allow the system to adapt to the anticipated heterogeneity, some properties need to be pursued, like simplicity, flexibility, scalability, versatility, efficiency and future...

  3. Two-Photon-Induced Isomerization of Spiropyran/Merocyanine at the Air/Water Interface Probed by Second Harmonic Generation.

    Science.gov (United States)

    Lin, Lu; Zhang, Zhen; Lu, Zhou; Guo, Yuan; Liu, Minghua

    2016-10-13

    Photochromic molecules often exhibit switchable hyperpolarizabilities upon photoisomerization between two molecular states and can be widely applied in nonlinear optical materials. Photoisomerization can occur through either one-photon or two-photon processes. Two-photon-induced isomerization has several advantages over one-photon process but has not been fully explored. In the present study, we have used second harmonic generation to investigate the two-photon-induced isomerization between spiropyran and merocyanine at the air/water interface. We show that spiropyran and merocyanine can be converted into each other reversibly with 780-nm laser-beam irradiation through two-photon processes. We also investigated the isomerization rates under various incident laser powers. Quantitative analysis revealed that the isomerization rates of spiropyran and merocyanine depend differently on the laser power. We attribute the difference to the distinct molecular structures of spiropyran and merocyanine. At the interface, nonplanar spiropyran molecules exist mainly as monomers, whereas planar merocyanine molecules form aggregates. Upon aggregation, steric hindrance effects and excitonic coupling efficiently arrest the photoisomerization of merocyanine. This work provides an in-depth understanding of two-photon-induced isomerization at the interface, which is beneficial for designing and controlling optical thin-film materials.

  4. Study of interface layer effect in organic solar cells by electric-field-induced optical second-harmonic generation measurement

    Energy Technology Data Exchange (ETDEWEB)

    Taguchi, Dai; Sumiyoshi, Ryota; Chen, Xiangyu; Manaka, Takaaki; Iwamoto, Mitsumasa, E-mail: iwamoto@pe.titech.ac.jp

    2014-03-03

    By using electric-field-induced optical second-harmonic generation (EFISHG) measurement, we studied the effect of the use of bathocuproine (BCP) interface layer. The EFISHG measurements of indium–zinc–oxide (IZO)/C{sub 60}/Al diodes showed that the BCP layer inserted between C{sub 60} and Al formed an electrostatic field |E{sub i}| = 2.5 × 10{sup 4} V/cm in the C{sub 60} layer, pointing in a direction from the Al to the IZO. Accordingly, in the IZO/pentacene/C{sub 60}/BCP/Al organic solar cells (OSCs), holes (electrons) move to the IZO (Al) electrode, enhancing the short-circuit current. The EFISHG measurement is capable of directly probing internal fields in the layers used for OSCs, and is helpful for studying the contribution of the interface layer in OSCs. - Highlights: • Internal field in organic solar cells (OSCs) were directly probed. • Interface layer formed internal electric field, enhancing the OSC performance. • Maxwell–Wagner effect accounts for the internal electric field formation.

  5. 25th anniversary article: organic electronics marries photochromism: generation of multifunctional interfaces, materials, and devices.

    Science.gov (United States)

    Orgiu, Emanuele; Samorì, Paolo

    2014-03-26

    Organic semiconductors have garnered significant interest as key components for flexible, low-cost, and large-area electronics. Hitherto, both materials and processing thereof seems to head towards a mature technology which shall ultimately meet expectations and efforts built up over the past years. However, by its own organic electronics cannot compete or complement the silicon-based electronics in integrating multiple functions in a small area unless novel solutions are brought into play. Photochromic molecules are small organic molecules able to undergo reversible photochemical isomerization between (at least) two (meta)stable states which exhibit markedly different properties. They can be embedded as additional component in organic-based materials ready to be exploited in devices such as OLEDs, OFETs, and OLETs. The structurally controlled incorporation of photochromic molecules can be done at various interfaces of a device, including the electrode/semiconductor or dielectric/semiconductor interface, or even as a binary mixture in the active layer, in order to impart a light responsive nature to the device. This can be accomplished by modulating via a light stimulus fundamental physico-chemical properties such as charge injection and transport in the device.

  6. Generation of complex motor patterns in american grasshopper via current-controlled thoracic electrical interfacing.

    Science.gov (United States)

    Giampalmo, Susan L; Absher, Benjamin F; Bourne, W Tucker; Steves, Lida E; Vodenski, Vassil V; O'Donnell, Peter M; Erickson, Jonathan C

    2011-01-01

    Micro-air vehicles (MAVs) have attracted attention for their potential application to military applications, environmental sensing, and search and rescue missions. While progress is being made toward fabrication of a completely human-engineered MAV, another promising approach seeks to interface to, and take control of, an insect's nervous system. Cyborg insects take advantage of their innate exquisite loco-motor, navigation, and sensing abilities. Recently, several groups have demonstrated the feasibility of radio-controlled flight in the hawkmoth and beetle via electrical neural interfaces. Here, we report a method for eliciting the "jump" response in the American grasshopper (S. Americana). We found that stimulating the metathoracic T3 ganglion with constant-current square wave pulses with amplitude 186 ± 40 μA and frequency 190 ± 13 Hz reproducibly evoked (≥95% success rate) the desired motor activity in N=3 test subjects. To the best of our knowledge, this is the first report of an insect cyborg with a synchronous neuromuscular system.

  7. Hidden Web Data Extraction Using Dynamic Rule Generation

    Directory of Open Access Journals (Sweden)

    Anuradha

    2011-08-01

    Full Text Available World Wide Web is a global information medium of interlinked hypertext documents accessed via computers connected to the internet. Most of the users rely on traditional search engines to search theinformation on the web. These search engines deal with the Surface Web which is a set of Web pages directly accessible through hyperlinks and ignores a large part of the Web called Hidden Web which is hidden to present-day search engines. It lies behind search forms and this part of the web containing an almost endless amount of sources providing high quality information stored in specialized databases can be found in the depths of the WWW. A large amount of this Hidden web is structured i.e Hidden websites contain the information in the form of lists and tables. However visiting dozens of these sites and analyzing the results is very much time consuming task for user. Hence, it is desirable to build a prototype which will minimize user’s effort and give him high quality information in integrated form. This paper proposes a novel method that extracts the data records from the lists and tables of various hidden web sites of same domain using dynamic rule generation and forms a repository which is used for later searching. By searching the data from this repository, user will find the desired data at one place. It reduces the user’s effort to look at various result pages of different hidden websites.

  8. Trap Generation Dynamics in Photo-Oxidised DEH Doped Polymers

    Directory of Open Access Journals (Sweden)

    David M. Goldie

    2015-07-01

    Full Text Available A series of polyester films doped with a hole transport molecule, p-diethylaminobenzaldehyde-1,1'-diphenylhydrazone (DEH, have been systematically exposed to ultraviolet radiation with a peak wavelength of about 375 nm. The electronic performance of the films, evaluated using time-of-flight and space-charge current injection methods, is observed to continuously degrade with increasing ultraviolet exposure. The degradation is attributed to photo cyclic oxidation of DEH that results in the creation of indazole (IND molecules which function as bulk hole traps. A proposed model for the generation dynamics of the IND traps is capable of describing both the reduction in current injection and the associated time-of-flight hole mobility provided around 1% of the DEH population produce highly reactive photo-excited states which are completely converted to indazole during the UV exposure period. The rapid reaction of these states is incompatible with bulk oxygen diffusion-reaction kinetics within the films and is attributed to the creation of excited states within the reaction radius of soluble oxygen. It is suggested that encapsulation strategies to preserve the electronic integrity of the films should accordingly focus upon limiting the critical supply of oxygen for photo cyclic reaction.

  9. MULTIPLE SCATTERING AND DYNAMIC STRESS ANALYSIS OF ELASTIC WAVES IN A FIBER-REINFORCED COMPOSITE WITH INTERFACES

    Institute of Scientific and Technical Information of China (English)

    李凤明; 胡超; 徐敏强; 黄文虎

    2003-01-01

    Based on the theory of elastic dynamics,multiple scattering of elastic waves and dynamic stress concentrations in fiber-reinforced composite are studied.The analytical expressions of elastic waves in different regions are presented.The mode coefficients of elastic waves are determined in accordance with the continuous conditions of displacement and stress on the boundary of the multiinterfaces.By using the addition theorem of Hankel functions,the formula of scattered wave fields in different local coordinates are transformed into those in one local coordinate to determine the unknown coefficients and dynamic stress concentration factors (DSCFs).The influences of the distance between two inclusions,material properties and structural size on the DSCFs near the interfaces are analyzed.As examples,the numerical results of DSCFs near the interfaces for two kinds of fiber-reinforced composites are presented and discussed.

  10. Immunoglobulin domain interface exchange as a platform technology for the generation of Fc heterodimers and bispecific antibodies

    Science.gov (United States)

    Skegro, Darko; Stutz, Cian; Ollier, Romain; Svensson, Emelie; Wassmann, Paul; Bourquin, Florence; Monney, Thierry; Gn, Sunitha; Blein, Stanislas

    2017-01-01

    Bispecific antibodies (bsAbs) are of significant importance to the development of novel antibody-based therapies, and heavy chain (Hc) heterodimers represent a major class of bispecific drug candidates. Current technologies for the generation of Hc heterodimers are suboptimal and often suffer from contamination by homodimers posing purification challenges. Here, we introduce a new technology based on biomimicry wherein the protein-protein interfaces of two different immunoglobulin (Ig) constant domain pairs are exchanged in part or fully to design new heterodimeric domains. The method can be applied across Igs to design Fc heterodimers and bsAbs. We investigated interfaces from human IgA CH3, IgD CH3, IgG1 CH3, IgM CH4, T-cell receptor (TCR) α/β, and TCR γ/δ constant domain pairs, and we found that they successfully drive human IgG1 CH3 or IgM CH4 heterodimerization to levels similar to or above those of reference methods. A comprehensive interface exchange between the TCR α/β constant domain pair and the IgG1 CH3 homodimer was evidenced by X-ray crystallography and used to engineer examples of bsAbs for cancer therapy. Parental antibody pairs were rapidly reformatted into scalable bsAbs that were free of homodimer traces by combining interface exchange, asymmetric Protein A binding, and the scFv × Fab format. In summary, we successfully built several new CH3- or CH4-based heterodimers that may prove useful for designing new bsAb-based therapeutics, and we anticipate that our approach could be broadly implemented across the Ig constant domain family. To our knowledge, CH4-based heterodimers have not been previously reported. PMID:28450393

  11. Nanostructure-directed chemical sensing: The IHSAB principle and the dynamics of acid/base-interface interaction

    Directory of Open Access Journals (Sweden)

    James L. Gole

    2013-01-01

    Full Text Available Nanostructure-decorated n-type semiconductor interfaces are studied in order to develop chemical sensing with nanostructured materials. We couple the tenets of acid/base chemistry with the majority charge carriers of an extrinsic semiconductor. Nanostructured islands are deposited in a process that does not require self-assembly in order to direct a dominant electron-transduction process that forms the basis for reversible chemical sensing in the absence of chemical-bond formation. Gaseous analyte interactions on a metal-oxide-decorated n-type porous silicon interface show a dynamic electron transduction to and from the interface depending upon the relative strength of the gas and metal oxides. The dynamic interaction of NO with TiO2, SnO2, NiO, CuxO, and AuxO (x >> 1, in order of decreasing acidity, demonstrates this effect. Interactions with the metal-oxide-decorated interface can be modified by the in situ nitridation of the oxide nanoparticles, enhancing the basicity of the decorated interface. This process changes the interaction of the interface with the analyte. The observed change to the more basic oxinitrides does not represent a simple increase in surface basicity but appears to involve a change in molecular electronic structure, which is well explained by using the recently developed IHSAB model. The optical pumping of a TiO2 and TiO2−xNx decorated interface demonstrates a significant enhancement in the ability to sense NH3 and NO2. Comparisons to traditional metal-oxide sensors are also discussed.

  12. Nanostructure-directed chemical sensing: The IHSAB principle and the dynamics of acid/base-interface interaction.

    Science.gov (United States)

    Gole, James L; Laminack, William

    2013-01-01

    Nanostructure-decorated n-type semiconductor interfaces are studied in order to develop chemical sensing with nanostructured materials. We couple the tenets of acid/base chemistry with the majority charge carriers of an extrinsic semiconductor. Nanostructured islands are deposited in a process that does not require self-assembly in order to direct a dominant electron-transduction process that forms the basis for reversible chemical sensing in the absence of chemical-bond formation. Gaseous analyte interactions on a metal-oxide-decorated n-type porous silicon interface show a dynamic electron transduction to and from the interface depending upon the relative strength of the gas and metal oxides. The dynamic interaction of NO with TiO(2), SnO(2), NiO, Cu(x)O, and Au(x)O (x > 1), in order of decreasing acidity, demonstrates this effect. Interactions with the metal-oxide-decorated interface can be modified by the in situ nitridation of the oxide nanoparticles, enhancing the basicity of the decorated interface. This process changes the interaction of the interface with the analyte. The observed change to the more basic oxinitrides does not represent a simple increase in surface basicity but appears to involve a change in molecular electronic structure, which is well explained by using the recently developed IHSAB model. The optical pumping of a TiO(2) and TiO(2-) (x)N(x) decorated interface demonstrates a significant enhancement in the ability to sense NH(3) and NO(2). Comparisons to traditional metal-oxide sensors are also discussed.

  13. Quantification of Vortex Generation Due to Non-Equilibrium Electrokinetics at the Micro/Nanochannel Interface: Particle Tracking Velocimetry

    Directory of Open Access Journals (Sweden)

    Seung Jun Lee

    2016-07-01

    Full Text Available We describe a quantitative study of vortex generation due to non-equilibrium electrokinetics near a micro/nanochannel interface. The microfluidic device is comprised of a microchannel with a set of nanochannels. These perm-selective nanochannels induce flow instability and thereby produce strong vortex generation. We performed tracking visualization of fluorescent microparticles to obtain velocity fields. Particle tracking enables the calculation of an averaged velocity field and the velocity fluctuations. We characterized the effect of applied voltages and electrolyte concentrations on vortex formation. The experimental results show that an increasing voltage or decreasing concentration results in a larger vortex region and a strong velocity fluctuation. We calculate the normalized velocity fluctuation—whose meaning is comparable to turbulent intensity—and we found that it is as high as 0.12. This value is indicative of very efficient mixing, albeit with a small Reynolds number.

  14. Aerosol generation and characterization of multi-walled carbon nanotubes exposed to cells cultured at the air-liquid interface.

    Science.gov (United States)

    Polk, William W; Sharma, Monita; Sayes, Christie M; Hotchkiss, Jon A; Clippinger, Amy J

    2016-04-23

    Aerosol generation and characterization are critical components in the assessment of the inhalation hazards of engineered nanomaterials (NMs). An extensive review was conducted on aerosol generation and exposure apparatus as part of an international expert workshop convened to discuss the design of an in vitro testing strategy to assess pulmonary toxicity following exposure to aerosolized particles. More specifically, this workshop focused on the design of an in vitro method to predict the development of pulmonary fibrosis in humans following exposure to multi-walled carbon nanotubes (MWCNTs). Aerosol generators, for dry or liquid particle suspension aerosolization, and exposure chambers, including both commercially available systems and those developed by independent researchers, were evaluated. Additionally, characterization methods that can be used and the time points at which characterization can be conducted in order to interpret in vitro exposure results were assessed. Summarized below is the information presented and discussed regarding the relevance of various aerosol generation and characterization techniques specific to aerosolized MWCNTs exposed to cells cultured at the air-liquid interface (ALI). The generation of MWCNT aerosols relevant to human exposures and their characterization throughout exposure in an ALI system is critical for extrapolation of in vitro results to toxicological outcomes in humans.

  15. Low handicap golfers generate more torque at the shoe-natural grass interface when using a driver.

    Science.gov (United States)

    Worsfold, Paul; Smith, Neal A; Dyson, Rosemary J

    2008-01-01

    The aim was to determine the rotational torque occurring at the shoe-natural grass interface during golf swing performance with different clubs, and to determine the influence of handicap and golf shoe design. Twenty-four golfers (8 low 0-7; 8 medium 8-14; and 8 high 15+) performed 5 shots with a driver, 3-iron and 7-iron when 3 shoes were worn: a modern 8 mm metal 7-spike shoe, an alternative 7-spike shoe and a flat soled shoe. Torque was measured at the front and back foot by grass covered force platforms in an outdoor field. Torque at the shoe- natural turf interface was similar at the front foot when using a driver, 3-iron and 7-iron with maximum mean torque (Tzmax 17-19 Nm) and torque generation in the entire backswing and downswing approximately 40 Nm. At the back foot, torque was less than at the front foot when using the driver, 3-iron and 7-iron. At the back foot Tzmax was 6-7 Nm, and torque generation was 10-16 Nm, with a trend for greater torque generation when using the driver rather than the irons. The metal spike shoe allowed significantly more back foot torque generation when using a driver than a flat- soled shoe (p 0.05), although back foot mean torques generated tended to be greater for the metal spike shoe. The golf shot outcomes were similar for low, medium and high handicappers in both metal and alternative spike shoes (metal: 87%; 76%; 54%; alternative: 85%; 74%; 54% respectively). The better, low handicap golfers generated significantly more back foot torque (metal spike: 18.2 Nm; alternative: 15.8 Nm; p low handicap and lighter body-weight golfers. Key pointsShoe to natural turf torque generation is an important component in performing a golf swing with a driver club.Torque at the shoe to natural turf interface was similar at the front foot when using a driver, 3-iron and 7-iron with Tzmax (17-19 Nm approx) and torque generation in the entire backswing and downswing of 40 Nm.Torque at the back foot was less than at the front foot when using

  16. High-Performance Flexible Solid-State Supercapacitor with an Extended Nanoregime Interface through in Situ Polymer Electrolyte Generation.

    Science.gov (United States)

    Anothumakkool, Bihag; Torris A T, Arun; Veeliyath, Sajna; Vijayakumar, Vidyanand; Badiger, Manohar V; Kurungot, Sreekumar

    2016-01-20

    Here, we report an efficient strategy by which a significantly enhanced electrode-electrolyte interface in an electrode for supercapacitor application could be accomplished by allowing in situ polymer gel electrolyte generation inside the nanopores of the electrodes. This unique and highly efficient strategy could be conceived by judiciously maintaining ultraviolet-triggered polymerization of a monomer mixture in the presence of a high-surface-area porous carbon. The method is very simple and scalable, and a prototype, flexible solid-state supercapacitor could even be demonstrated in an encapsulation-free condition by using the commercial-grade electrodes (thickness = 150 μm, area = 12 cm(2), and mass loading = 7.3 mg/cm(2)). This prototype device shows a capacitance of 130 F/g at a substantially reduced internal resistance of 0.5 Ω and a high capacitance retention of 84% after 32000 cycles. The present system is found to be clearly outperforming a similar system derived by using the conventional polymer electrolyte (PVA-H3PO4 as the electrolyte), which could display a capacitance of only 95 F/g, and this value falls to nearly 50% in just 5000 cycles. The superior performance in the present case is credited primarily to the excellent interface formation of the in situ generated polymer electrolyte inside the nanopores of the electrode. Further, the interpenetrated nature of the polymer also helps the device to show a low electron spin resonance and power rate and, most importantly, excellent shelf-life in the unsealed flexible conditions. Because the nature of the electrode-electrolyte interface is the major performance-determining factor in the case of many electrochemical energy storage/conversion systems, along with the supercapacitors, the developed process can also find applications in preparing electrodes for the devices such as lithium-ion batteries, metal-air batteries, polymer electrolyte membrane fuel cells, etc.

  17. The influence of surface topography on wear debris generation at the cement/bone interface under cyclic loading.

    Science.gov (United States)

    Stoffel, Kirk A; Yang, Dongliang T; Arola, Dwayne

    2008-05-01

    The long-term success of a total joint replacement can be undermined by loosening of the implant, generation of wear debris or a combination of both factors. In the present study the influence of the surface morphologies of the bone and cement mantle on loosening of cemented total joint replacements (THJRs) and development of wear debris were studied. Model cemented THJR specimens were prepared in which the femoral canal was textured using specific cutting tools. The specimens were subjected to cyclic loads inducing pure shear fatigue of the cement/bone interface. Changes in both the femoral canal and cement mantle resulting from fatigue were quantified in terms of the surface topography and the volume of wear debris. Loosening occurred with cyclic loading due to degradation of the cement and bone and resulted in the development of cement and bone particles. There was no correlation between the fatigue strength of the interfaces and the volume of wear debris. In general, the change in surface topography of the cement mantle with fatigue decreased with increasing volume of cement interdigitation. Femoral canal surfaces with symmetric profile height distribution (i.e., Gaussian surfaces) resulted in the lowest volume of generated debris.

  18. Structure and Dynamics of Cool Flare Loops Observed by the Interface Region Imaging Spectrograph

    Science.gov (United States)

    Mikuła, K.; Heinzel, P.; Liu, W.; Berlicki, A.

    2017-08-01

    Flare loops were well observed with the Interface Region Imaging Spectrograph (IRIS) during the gradual phase of two solar flares on 2014 March 29 and 2015 June 22. Cool flare loops are visible in various spectral lines formed at chromospheric and transition-region temperatures and exhibit large downflows which correspond to the standard scenario. The principal aim of this work is to analyze the structure and dynamics of cool flare loops observed in Mg ii lines. Synthetic profiles of the Mg ii h line are computed using the classical cloud model and assuming a uniform background intensity. In this paper, we study novel IRIS NUV observations of such loops in Mg ii h and k lines and also show the behavior of hotter lines detected in the FUV channel. We obtained the spatial evolution of the velocities: near the loop top, the flow velocities are small and they are increasing toward the loop legs. Moreover, from slit-jaw image (SJI) movies, we observe some plasma upflows into the loops, which are also detectable in Mg ii spectra. The brightness of the loops systematically decreases with increasing flow velocity, and we ascribe this to the effect of Doppler dimming, which works for Mg ii lines. Emission profiles of Mg ii were found to be extremely broad, and we explain this through the large unresolved non-thermal motions.

  19. Interface dynamics and crystal phase switching in GaAs nanowires

    Science.gov (United States)

    Jacobsson, Daniel; Panciera, Federico; Tersoff, Jerry; Reuter, Mark C.; Lehmann, Sebastian; Hofmann, Stephan; Dick, Kimberly A.; Ross, Frances M.

    2016-03-01

    Controlled formation of non-equilibrium crystal structures is one of the most important challenges in crystal growth. Catalytically grown nanowires are ideal systems for studying the fundamental physics of phase selection, and could lead to new electronic applications based on the engineering of crystal phases. Here we image gallium arsenide (GaAs) nanowires during growth as they switch between phases as a result of varying growth conditions. We find clear differences between the growth dynamics of the phases, including differences in interface morphology, step flow and catalyst geometry. We explain these differences, and the phase selection, using a model that relates the catalyst volume, the contact angle at the trijunction (the point at which solid, liquid and vapour meet) and the nucleation site of each new layer of GaAs. This model allows us to predict the conditions under which each phase should be observed, and use these predictions to design GaAs heterostructures. These results could apply to phase selection in other nanowire systems.

  20. Dynamic management of multi-channel interfaces for human interactions with computer-based intelligent assistants

    Energy Technology Data Exchange (ETDEWEB)

    Strickland, T.D. Jr.

    1989-01-01

    For complex man-machine tasks where multi-media interaction with computer-based assistants is appropriate, a portion of the assistant's intelligence must be devoted to managing its communication processes with the user. Since people often serve the role of assistants, the conventions of human communication provide a basis for designing the communication processes of the computer-based assistant. Human decision making for communication requires knowledge of the user's style, the task demands, and communication practices, and knowledge of the current situation. Decisions necessary for effective communication, when, how, and what to communicate, can be expressed using these knowledge sources. A system based on human communication rules was developed to manage the communication decisions of an intelligent assistant. The Dynamic Communication Management (DCM) system consists of four components, three models and a manager. The model of the user describes the user's communication preferences for different task situations. The model of the task is used to establish the user's current activity and to describe how communication should be conducted for this activity. The communication model provides the rules needed to make decisions: when to communicate the message, how to present the message to the user, and what information should be communicated. The Communication Manager controls and coordinates these models to conduct all communication with the user. Performance with DCM as the interface to a simulated Flexible Manufacturing System (FMS) control task was established to learn about the potential benefits of the concept.

  1. Molecular dynamics simulation analysis of ion irradiation effects on plasma-liquid interface

    Science.gov (United States)

    Minagawa, Yudai; Shirai, Naoki; Uchida, Satoshi; Tochikubo, Fumiyoshi

    2013-09-01

    Nonthermal atmospheric plasmas are used in a wide range of fields because the high-density plasma can be easily irradiated to various substances such as solid, liquid, biological object and so on. On the other hand, the mechanisms of physical and chemical phenomena at the plasma-liquid interface are not well understood yet. To investigate the effects of ion impact from plasma on water surface, we analyzed behavior of liquid water by classical molecular dynamics simulation. Simulation system consists of an irradiation particle in gas phase and 2000 water molecules in liquid phase. O+ ion with 10 eV or 100 eV was impinged on the water surface. Ion impact induced increasing water temperature and ejection of water molecules. The averaged number of evaporated water molecules by ion impact is 0.6 molecules at 10 eV and 7.0 molecules at 100 eV. The maximum ion penetration depth was 1.14 nm at 10 eV and 2.75 nm at 100 eV. Ion entering into water disturbs the stable hydrogen bonding configurations between water molecules and gives energy to water molecules. Some water molecules rotated and moved by ion interaction impact on other water molecules one after another. When the water molecule near the surface received strongly repulsive force, it released into gas phase. This work was supported financially in part by a Grant-in-Aid for Scientific Research on Innovation Areas (No21110007) from MEXT, Japan.

  2. Dynamic properties of the polyethylene glycol molecules on the oscillating solid-liquid interface.

    Science.gov (United States)

    Yoshimoto, Minoru; Yuda, Yukiko; Aizawa, Hidenobu; Sato, Hiroaki; Kurosawa, Shigeru

    2012-06-20

    The dynamic properties of polyethylene glycol (PEG) molecules on the solid-liquid interface oscillating at MHz were investigated using the quartz crystal microbalance (QCM). The number-average molecular weights (M(n)) of the PEG molecules were systematically varied over 4 orders of magnitude. This study makes it clear that the series-resonant frequency shift, ΔF, of the QCM against the square root of the density-viscosity product of the PEG solution is linear and has the intercept. Moreover, systematical analysis reveals that the ΔF slope rapidly decreases with M(n) and that the ΔF intercept becomes constant above 4.0×10(3) g mol(-1). As a result, those reveal that the resonant length of the PEG molecule moving with the oscillating plate of 9 MHz is 54.2 Å. We also find that the behaviors of ΔF due to M(n) are mainly caused by the length of the PEG molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. Molecular Dynamics Studies on Liquid/Vapor Interface Properties and Structures of 1-Ethyl-3-methylimidazolium Dimethylphosphate-Water.

    Science.gov (United States)

    Li, Tianyu; Zhao, Zongchang; Zhang, Xiaodong; Sun, Xican

    2017-04-13

    1-Ethyl-3-methylimidazolium dimethylphosphate ([Emim][Dmp])-water binary solution is one of the promising new working-pairs for absorption heat pump and absorption chillers, which are widely used to recover industrial waste heat. In the absorption process, the mass and heat transfer at the interface greatly depend on interface microscopic structure. Therefore, in order to understand the absorption process, it is very important to study the interface microscopic structure. The liquid-vapor interface properties, as well as the orientation of [Emim](+), [Dmp](-), water at the interface and its aqueous solution with different water mole fraction, were studied using classical all-atom force field by molecular dynamic simulations. The simulated bulk mass density fitted by hyperbolic tangent function for each system was in good agreement with the experiment data, with the relative deviation between simulated and experimental value within 2%. The simulated results indicate that anion is always distributed at the outmost layer of the interface, followed by cation and water molecule. In [Emim][Dmp], the tilt angle of imidazolium rings to the surface normal is in the range of 0° interface, but almost all ethyl intend to tilt toward gas phase and the methyl tilt toward liquid bulk compared with pure [Emim][Dmp]. Two methyl in anion prefer to turn toward gas phase and its two PO vectors toward liquid bulk. This orientation indicates that pure [Emim][Dmp] absorb water in gas phase more easily than [Emim][Dmp]+H2O system does. Water molecules are distributed in the inner layer of the interface with two OH vectors (from O atom to H atom) tilting toward external surface.

  4. Molecular dynamics computer simulation studies of aqueous solutions in clusters, in bulk, and at interfaces

    Science.gov (United States)

    Yeh, In-Chul

    1999-10-01

    This dissertation investigates the structural and dynamical properties of aqueous solutions in clusters, in bulk, and at interfaces using molecular dynamics computer simulations. First, the photodetachment spectra of Cl- (H 2O)n (n = 2,3,...15) clusters have been calculated. The dependence of the spectra on the variations in the temperature of the clusters, the potential parameter for the postejected ion, and the type of the potential (pair-wise non-polarizable vs. many-body polarizable) has been investigated. Next, I have compared structural and dynamical properties of bulk water calculated by the simple point charge (SPC) and extended simple point charge (SPC/E) models. Tetrahedral network in SPC water is found to be weaker than those in SPC/E water due to smaller point charges, resulting in a larger self-diffusion coefficient. As a model interfacial system, I discuss the structure of water next to metal surfaces: Pt(100) and Pt(111). The two dimensional Ewald summation technique has been used for the calculation of long range Coulombic forces. Water next to an uncharged metallic surface is perturbed to a distance of 1 nm. Next to the charged surface water is reorienting and when the external field is strong, undergoes a layering transition. The dielectric constant of water as a function of electric fields has been also calculated. Simulations of water between walls and bulk water have been done to confirm the macroscopic nature of the dielectric constant. Calculated dielectric constants have been compared with those obtained by a theoretical prediction and a recent simulation study. Distance dependent density profiles of water near charged Ag(111) surfaces have been calculated and compared with experimental profiles. The effect of ionic screening is accounted for by an exponetially decaying electric field. Finally, I propose a modification in the three dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab

  5. Regularization of rupture dynamics along bi-material interfaces: a parametric study and simulations of the Tohoku earthquake

    Science.gov (United States)

    Scala, Antonio; Festa, Gaetano; Vilotte, Jean-Pierre

    2015-04-01

    Faults are often interfaces between materials with different elastic properties. This is generally the case of plate boundaries in subduction zones, where the ruptures extend for many kilometers crossing materials with strong impedance contrasts (oceanic crust, continental crust, mantle wedge, accretionary prism). From a physical point of view, several peculiar features emerged both from analogic experiments and numerical simulations for a rupture propagating along a bimaterial interface. The elastodynamic flux at the rupture tip breaks its symmetry, inducing normal stress changes and an asymmetric propagation. This latter was widely shown for rupture velocity and slip rate (e.g. Xia et al, 2005) and was supposed to generate an asymmetric distribution of the aftershocks (Rubin and Ampuero, 2007). The bimaterial problem coupled with a Coulomb friction law is ill-posed for a wide range of impedance contrasts, due to a missing length scale in the instantaneous response to the normal traction changes. The ill-posedness also results into simulations no longer independent of the grid size. A regularization can be introduced by delaying the tangential traction from the normal traction as suggested by Cochard and Rice (2000) and Ranjith and Rice (2000) δσeff α|v|+-v* δt = δσ (σn - σeff) where σeff represents the effective normal stress to be used in the Coulomb friction. This regularization introduces two delays depending on the slip rate and on a fixed time scale. In this study we performed a large number of 2D numerical simulations of in plane rupture with the spectral element method dynamic and we systematically investigated the effect of parameter selection on the rupture propagation, dissipation and radiation, by also performing a direct comparison with solutions provided by numerical and experimental results. We found that a purely time-dependent regularization requires a fine tuning rapidly jumping from a too fast, ineffective delay to a slow, invasive

  6. The Dynamics of the Aspirations and Demands of Different Generations of Russia's Young People

    Science.gov (United States)

    Khotkina, Z. A.

    2013-01-01

    Survey data comparing the life aspirations of three generations of Russians show an increase from the level of the Soviet generation of young people to the perestroika generation, followed by a decline in the generation of young people who were born and grew up in today's "market" Russia. One chief cause of the downward dynamic of their…

  7. Contact angle and adsorption energies of nanoparticles at the air-liquid interface determined by neutron reflectivity and molecular dynamics.

    Science.gov (United States)

    Reguera, Javier; Ponomarev, Evgeniy; Geue, Thomas; Stellacci, Francesco; Bresme, Fernando; Moglianetti, Mauro

    2015-03-19

    Understanding how nanomaterials interact with interfaces is essential to control their self-assembly as well as their optical, electronic, and catalytic properties. We present here an experimental approach based on neutron reflectivity (NR) that allows the in situ measurement of the contact angles of nanoparticles adsorbed at fluid interfaces. Because our method provides a route to quantify the adsorption and interfacial energies of the nanoparticles in situ, it circumvents problems associated with existing indirect methods, which rely on the transport of the monolayers to substrates for further analysis. We illustrate the method by measuring the contact angle of hydrophilic and hydrophobic gold nanoparticles, coated with perdeuterated octanethiol (d-OT) and with a mixture of d-OT and mercaptohexanol (MHol), respectively. The contact angles were also calculated via atomistic molecular dynamics (MD) computations, showing excellent agreement with the experimental data. Our method opens the route to quantify the adsorption of complex nanoparticle structures adsorbed at fluid interfaces featuring different chemical compositions.

  8. New generation of human machine interfaces for controlling UAV through depth-based gesture recognition

    Science.gov (United States)

    Mantecón, Tomás.; del Blanco, Carlos Roberto; Jaureguizar, Fernando; García, Narciso

    2014-06-01

    New forms of natural interactions between human operators and UAVs (Unmanned Aerial Vehicle) are demanded by the military industry to achieve a better balance of the UAV control and the burden of the human operator. In this work, a human machine interface (HMI) based on a novel gesture recognition system using depth imagery is proposed for the control of UAVs. Hand gesture recognition based on depth imagery is a promising approach for HMIs because it is more intuitive, natural, and non-intrusive than other alternatives using complex controllers. The proposed system is based on a Support Vector Machine (SVM) classifier that uses spatio-temporal depth descriptors as input features. The designed descriptor is based on a variation of the Local Binary Pattern (LBP) technique to efficiently work with depth video sequences. Other major consideration is the especial hand sign language used for the UAV control. A tradeoff between the use of natural hand signs and the minimization of the inter-sign interference has been established. Promising results have been achieved in a depth based database of hand gestures especially developed for the validation of the proposed system.

  9. A Note on waves Generated at a Liquid Solid Interface-II (Viscous Effects

    Directory of Open Access Journals (Sweden)

    K. S. Harinath

    1978-07-01

    Full Text Available This paper, being a continuation of a previous note of the same title, deals with the effect of viscosity on the interface waves propagated in a liquid layer overlying a generalized thermoelastic solid halfspace. This note extends the results of Harinath and has applications to defence science and geophysical problems. The problem considered has more relevance to the physical situations encountered in reality than its elastic counterpart. In other words, generalized thermoelasticity fits into the realistic situation better than classical elasticity or coupled thermoelasticity. The details pertaining to the non viscous effects of liquid layer overlying a perfectly elastic halfspace may be found in the treatise by Ewing, Jardetzky and Press those of coupled thermoelasticity in the treatise by Nowacki and details of wave propagation problems in generalized thermoelasticity in the concise paper by Harinath. The stress strain relations used for a viscous fluid may be found in Pipkin, with slight modifications, without any loss in generality. Most of the results obtained here are new.

  10. Modeling the dynamic folding and surface-activity of a helical peptide adsorbing to a pendant bubble interface.

    Science.gov (United States)

    Jain, Vikas P; Maldarelli, Charles; Tu, Raymond S

    2009-03-15

    We have designed a peptide with switchable surface activity, where the folded (alpha-helical) form of the peptide is amphiphilic and the unfolded form is not. To understand the factors influencing the dynamics of the switchability, a model is developed for the transport of the surface active form of the peptide from the solution onto air-water interface. As is the case with the low molecular weight head-tail surfactants, the transport involves the bulk diffusion of the folded form to the surface and the kinetic adsorption onto the interface. Unlike the head-tail surfactants, the diffusion can be augmented by the kinetics of the folding of the peptide from the unfolded form. The model is formulated within the context of the transport of the peptide from a uniform bulk solution onto an initially clean air-water interface in a pendant bubble system, where the transport rate can be measured by recording the reduction in surface tension using the shape analysis of the bubble. Experiments are undertaken and compared to the predictions of the model simulations of the tension reduction for a range of values of the kinetic adsorption constant and the folding kinetic constant. The results indicate that the kinetic adsorption rate of the folded peptide onto air-water interface dominates the dynamic process, which contrasts many head-tail surfactants where diffusion typically dominates over kinetics adsorption. Moreover, our 'best-fits' suggest that there is a phase transition at high surface concentrations that slows the long-time adsorption of the peptides to the interface. Finally, the numerical solution is compared with an asymptotic solution, showing agreement with our findings that the fundamental dynamics of the tunable surface-active peptide are indeed controlled by the adsorption step.

  11. MAGE (M-file/Mif Automatic GEnerator): A graphical interface tool for automatic generation of Object Oriented Micromagnetic Framework configuration files and Matlab scripts for results analysis

    Science.gov (United States)

    Chęciński, Jakub; Frankowski, Marek

    2016-10-01

    We present a tool for fully-automated generation of both simulations configuration files (Mif) and Matlab scripts for automated data analysis, dedicated for Object Oriented Micromagnetic Framework (OOMMF). We introduce extended graphical user interface (GUI) that allows for fast, error-proof and easy creation of Mifs, without any programming skills usually required for manual Mif writing necessary. With MAGE we provide OOMMF extensions for complementing it by mangetoresistance and spin-transfer-torque calculations, as well as local magnetization data selection for output. Our software allows for creation of advanced simulations conditions like simultaneous parameters sweeps and synchronic excitation application. Furthermore, since output of such simulation could be long and complicated we provide another GUI allowing for automated creation of Matlab scripts suitable for analysis of such data with Fourier and wavelet transforms as well as user-defined operations.

  12. Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations

    Science.gov (United States)

    Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

    2017-09-01

    The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

  13. Molecular Dynamics Simulations on the Behaviors of Hydrophilic/Hydrophobic Cyclic Peptide Nanotubes at the Water/Hexane Interface.

    Science.gov (United States)

    Lin, Huifang; Fan, Jianfen; Weng, Peipei; Si, Xialan; Zhao, Xin

    2017-09-08

    In this work, nine kinds of amino acid residues, i.e., alanine (A), leucine (L), valine (V), isoleucine (I), tryptophan (W), glutamine (Q), threonine (T), serine (S), and cysteine (C), were selected to construct seven cyclic peptide nanotubes (CPNTs) with diverse hydrophilic/hydrophobic external surfaces, which were further separately inserted at the water/hexane interface to investigate their microstructures and interfacial properties. Molecular dynamics (MD) simulations reveal that all the CPNTs except the QT- and VL-CPNTs have different degrees of tilt, fracture, and shedding at the interface. The end-CPs are more susceptible to the effect of the surroundings than the mid-CPs. The interactions of individual CP subunits with the neighborings disclose the firmness of the mid-CPs and the dissociation of the end-CPs. The results indicate that a hydrophobic CPNT is prone to stay at the interface, while a hydrophilic CPNT easily enters the water phase, resulting in many H-bonds with water. Results in this work enrich the dynamic properties of a hydrophilic/hydrophobic CPNT at the biphase interface at the atomic level.

  14. DYNAMIC BEHAVIOR OF TWO UNEQUAL PARALLEL PERMEABLE INTERFACE CRACKS IN A PIEZOELECTRIC LAYER BONDED TO TWO HALF PIEZOELECTRIC MATERIALS PLANES

    Institute of Scientific and Technical Information of China (English)

    SUN Jian-liang; ZHOU Zhen-gong; WANG Biao

    2005-01-01

    The dynamic behavior of two unequal parallel permeable interface cracks in a piezoelectric layer bonded to two half-piezoelectric material planes subjected to harmonic anti-plane shear waves is investigated. By using the Fourier transform, the problem can be solved with the help of two pairs of dual integral equations in which the unknown variables were the jumps of the displacements across the crack surfaces. Numerical results are presented graphically to show the effects of the geometric parameters, the frequency of the incident wave on the dynamic stress intensity factors and the electric displacement intensity factors. Especially, the present problem can be returned to static problem of two parallel permeable interface cracks. Compared with the solutions of impermeable crack surface condition, it is found that the electric displacement intensity factors for the permeable crack surface conditions are much smaller.

  15. A Dynamic Model for the Interaction Between an Insoluble Particle and an Advancing Solid/Liquid Interface

    Science.gov (United States)

    Catalina, A. V.; Mukherjee, S.; Stefanescu, D. M.

    2000-01-01

    Most models that describe the interaction of an insoluble particle with an advancing solid-liquid interface are based on the assumption of steady state. However, as demonstrated by experimental work, the process does not reach steady state until the particle is pushed for a while by the interface. In this work, a dynamic mathematical model was developed. The dynamic model demonstrates that this interaction is essentially non-steady state and that steady state eventually occurs only when solidification is conducted at sub-critical velocities. The model was tested for three systems: aluminum-zirconia particles, succinonitrilepolystyrene particles, and biphenyl-glass particles. The calculated values for critical velocity of the pushing/engulfment transition were in same range with the experimental ones.

  16. A thermal-mechanical constitutive model for b-HMX single crystal and cohesive interface under dynamic high pressure loading

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Due to the significant thermal-mechanical effects during hot spot formation in PBX explosives,a thermodynamic constitutive model has been constructed for HMX anisotropic single crystal subjected to dynamic impact loading. The crystal plasticity model based on dislocation dynamics theory was employed to describe the anisotropic plastic behavior along the preferential slip systems. A modified equation of state (EOS) was introduced into the constitutive equations through the decomposing stress tensor and the nonlinear elasticity for materials was taken into account. The one-dimensional strain impact simulations for HMX single crystal and quasi-bicrystal were performed respectively,in which the cohesive elements were inserted over the interface areas for the latter. The predicted particle velocities for the single crystal sample agreed well with the experimental results in the literature. Furthermore,the effects of crystal orientations,interface,misorientations on localized strain,stress and temperature distributions were predicted and discussed.

  17. In Situ Mass Spectrometric Monitoring of the Dynamic Electrochemical Process at the Electrode–Electrolyte Interface: a SIMS Approach

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhaoying; Zhang, Yanyan; Liu, Bingwen; Wu, Kui; Thevuthasan, Suntharampillai; Baer, Donald R.; Zhu, Zihua; Yu, Xiao-Ying; Wang, Fuyi

    2017-01-03

    The in situ molecular characterization of reaction intermediates and products at electrode-electrolyte interfaces is central to mechanistic studies of complex electrochemical processes, yet a great challenge. The coupling of electrochemistry (EC) and mass spectrometry (MS) has seen rapid development and found broad applicability in tackling challenges in analytical and bioanalytical chemistry. However, few truly in situ and real-time EC-MS studies have been reported at electrode-electrolyte interfaces. An innovative EC-MS coupling method named in situ liquid secondary ion mass spectrometry (SIMS) was recently developed by combining SIMS with a vacuum compatible microfluidic electrochemical device. Using this novel capability we report the first in situ elucidation of the electro-oxidation mechanism of a biologically significant organic compound, ascorbic acid (AA), at the electrode-electrolyte interface. The short-lived radical intermediate was successfully captured, which had not been detected directly before. Moreover, we demonstrated the power of this new technique in real-time monitoring of the formation and dynamic evolution of electrical double layers at the electrode-electrolyte interface. This work suggests further promising applications of in situ liquid SIMS in studying more complex chemical and biological events at the electrode-electrolyte interface.

  18. In Situ Mass Spectrometric Monitoring of the Dynamic Electrochemical Process at the Electrode-Electrolyte Interface: a SIMS Approach.

    Science.gov (United States)

    Wang, Zhaoying; Zhang, Yanyan; Liu, Bingwen; Wu, Kui; Thevuthasan, Suntharampillai; Baer, Donald R; Zhu, Zihua; Yu, Xiao-Ying; Wang, Fuyi

    2017-01-03

    The in situ molecular characterization of reaction intermediates and products at electrode-electrolyte interfaces is central to mechanistic studies of complex electrochemical processes, yet a great challenge. The coupling of electrochemistry (EC) and mass spectrometry (MS) has seen rapid development and found broad applicability in tackling challenges in analytical and bioanalytical chemistry. However, few truly in situ and real-time EC-MS studies have been reported at electrode-electrolyte interfaces. An innovative EC-MS coupling method named in situ liquid secondary ion mass spectrometry (SIMS) was recently developed by combining SIMS with a vacuum compatible microfluidic electrochemical device. Using this novel capability, we report the first in situ elucidation of the electro-oxidation mechanism of a biologically significant organic compound, ascorbic acid (AA), at the electrode-electrolyte interface. The short-lived radical intermediate was successfully captured, which had not been detected directly before. Moreover, we demonstrated the power of this new technique in real-time monitoring of the formation and dynamic evolution of electrical double layers at the electrode-electrolyte interface. This work suggests further promising applications of in situ liquid SIMS in studying more complex chemical and biological events at the electrode-electrolyte interface.

  19. DNA Data Visualization (DDV): Software for Generating Web-Based Interfaces Supporting Navigation and Analysis of DNA Sequence Data of Entire Genomes.

    Science.gov (United States)

    Neugebauer, Tomasz; Bordeleau, Eric; Burrus, Vincent; Brzezinski, Ryszard

    2015-01-01

    Data visualization methods are necessary during the exploration and analysis activities of an increasingly data-intensive scientific process. There are few existing visualization methods for raw nucleotide sequences of a whole genome or chromosome. Software for data visualization should allow the researchers to create accessible data visualization interfaces that can be exported and shared with others on the web. Herein, novel software developed for generating DNA data visualization interfaces is described. The software converts DNA data sets into images that are further processed as multi-scale images to be accessed through a web-based interface that supports zooming, panning and sequence fragment selection. Nucleotide composition frequencies and GC skew of a selected sequence segment can be obtained through the interface. The software was used to generate DNA data visualization of human and bacterial chromosomes. Examples of visually detectable features such as short and long direct repeats, long terminal repeats, mobile genetic elements, heterochromatic segments in microbial and human chromosomes, are presented. The software and its source code are available for download and further development. The visualization interfaces generated with the software allow for the immediate identification and observation of several types of sequence patterns in genomes of various sizes and origins. The visualization interfaces generated with the software are readily accessible through a web browser. This software is a useful research and teaching tool for genetics and structural genomics.

  20. Structure and dynamics of egg white ovalbumin adsorbed at the air/water interface

    NARCIS (Netherlands)

    Kudryashova, E.V.; Meinders, M.B.J.; Visser, A.J.W.G.; Hoek, A. van; Jongh, H.H.J. de

    2003-01-01

    The molecular properties of egg white ovalbumin adsorbed at the air/water interface were studied using infrared reflection absorption spectroscopy (IRRAS) and time-resolved fluorescence anisotropy (TRFA) techniques. Ovalbumin adsorbed at the air/ water interface adopts a characteristic partially unf

  1. Effects of interface slip and viscoelasticity on the dynamic response of droplet quartz crystal microbalances.

    Science.gov (United States)

    Zhuang, Han; Lu, Pin; Lim, Siak Piang; Lee, Heow Pueh

    2008-10-01

    In the present paper we first present a derivation based on the time-dependent perturbation theory to develop the dynamical equations which can be applied to model the response of a droplet quartz crystal microbalance (QCM) in contact with a single viscoelastic media. Moreover, the no-slip boundary condition across the device-viscoelastic media interface has been relaxed in the present model by using the Ellis-Hayward slip length approach. The model is then used to illustrate the characteristic changes in the frequency and attenuation of the QCM with and without the boundary slippage due to the changes in viscoelasticity as the coated media varies from Newtonian liquid to solid. To complement the theory, experiments have been conducted with microliter droplets of aqueous glycerol solutions and silicone oils with a viscosity in the range of 50 approximately 10,000 cS. The results have confirmed the Newtonian characteristics of the glycerol solutions. In contrast, the acoustic properties of the silicones oils as reflected in the impedance analysis are different from the glycerol solutions. More importantly, it was found that for the silicone oils the frequency steadily increased for several hours and even exceeded the initial value of the unloaded crystal as reflected in the positive frequency shift. Collaborative effects of interfacial slippage and viscoelasticity have been introduced to qualitatively interpret the measured frequency up-shifts for the silicone oils. The present work shows the potential importance of the combined effects of viscoelasticity and interfacial slippage when using the droplet QCM to investigate the rheological behavior of more complex fluids.

  2. Role of Structural Dynamics at the Receptor G Protein Interface for Signal Transduction.

    Directory of Open Access Journals (Sweden)

    Alexander S Rose

    Full Text Available GPCRs catalyze GDP/GTP exchange in the α-subunit of heterotrimeric G proteins (Gαßγ through displacement of the Gα C-terminal α5 helix, which directly connects the interface of the active receptor (R* to the nucleotide binding pocket of G. Hydrogen-deuterium exchange mass spectrometry and kinetic analysis of R* catalysed G protein activation have suggested that displacement of α5 starts from an intermediate GDP bound complex (R*•GGDP. To elucidate the structural basis of receptor-catalysed displacement of α5, we modelled the structure of R*•GGDP. A flexible docking protocol yielded an intermediate R*•GGDP complex, with a similar overall arrangement as in the X-ray structure of the nucleotide free complex (R*•Gempty, however with the α5 C-terminus (GαCT forming different polar contacts with R*. Starting molecular dynamics simulations of GαCT bound to R* in the intermediate position, we observe a screw-like motion, which restores the specific interactions of α5 with R* in R*•Gempty. The observed rotation of α5 by 60° is in line with experimental data. Reformation of hydrogen bonds, water expulsion and formation of hydrophobic interactions are driving forces of the α5 displacement. We conclude that the identified interactions between R* and G protein define a structural framework in which the α5 displacement promotes direct transmission of the signal from R* to the GDP binding pocket.

  3. Role of Structural Dynamics at the Receptor G Protein Interface for Signal Transduction.

    Science.gov (United States)

    Rose, Alexander S; Zachariae, Ulrich; Grubmüller, Helmut; Hofmann, Klaus Peter; Scheerer, Patrick; Hildebrand, Peter W

    2015-01-01

    GPCRs catalyze GDP/GTP exchange in the α-subunit of heterotrimeric G proteins (Gαßγ) through displacement of the Gα C-terminal α5 helix, which directly connects the interface of the active receptor (R*) to the nucleotide binding pocket of G. Hydrogen-deuterium exchange mass spectrometry and kinetic analysis of R* catalysed G protein activation have suggested that displacement of α5 starts from an intermediate GDP bound complex (R*•GGDP). To elucidate the structural basis of receptor-catalysed displacement of α5, we modelled the structure of R*•GGDP. A flexible docking protocol yielded an intermediate R*•GGDP complex, with a similar overall arrangement as in the X-ray structure of the nucleotide free complex (R*•Gempty), however with the α5 C-terminus (GαCT) forming different polar contacts with R*. Starting molecular dynamics simulations of GαCT bound to R* in the intermediate position, we observe a screw-like motion, which restores the specific interactions of α5 with R* in R*•Gempty. The observed rotation of α5 by 60° is in line with experimental data. Reformation of hydrogen bonds, water expulsion and formation of hydrophobic interactions are driving forces of the α5 displacement. We conclude that the identified interactions between R* and G protein define a structural framework in which the α5 displacement promotes direct transmission of the signal from R* to the GDP binding pocket.

  4. Computational Studies of Structures and Dynamics of 1, 3-Dimethylimidazolim Salt Liquid and their Interfaces Using Polarizable Potential Models

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Tsun-Mei; Dang, Liem X.

    2009-03-12

    The structures, thermodynamics, dynamical properties of bulk and air/liquid interfaces of three ionic liquids, 1,3-dimethylimidazolium [dmim]+, Cl-, Br-, and I- are studied using molecular dynamics techniques. In bulk melts, the radial distribution functions reveal a significant long-range structural correlation in these ionic liquids. From the angular distribution analysis, the imidazolium rings are found to lie parallel to each other at short distances, consistent with the structures observed in the crystal state. The single-ion dynamics are studied via mean-square-displacements, velocity and orientational correlation functions. The diffusion coefficients and reorientational times are found to be much smaller than H2O. We also observe that anion size plays an important role in the dynamics of ionic liquids. The computed density profiles of the ionic liquid/vapor interface exhibit oscillatory behavior, indicative of surface layering at the interface. Further analysis reveals that the [dmim]+ ions show preferred orientation at the interface with the ring parallel to the surface and methyl group attached to the ring pointing into the vapor phase. The computed surface tensions indicated small differences between these ionic liquids and are inline with recent experimental measurements. The calculated potential drops of these ionic liquids are found to be small and negative. These results could imply that the cation dipoles are likely to orient in the plane that parallel to the surface normal axis. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

  5. Dynamic Simulation over Long Time Periods with 100% Solar Generation.

    Energy Technology Data Exchange (ETDEWEB)

    Concepcion, Ricky James [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Elliott, Ryan Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    This project aimed to identify the path forward for dynamic simulation tools to accommodate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for potential problems.

  6. Data of the molecular dynamics simulations of mutations in the human connexin46 docking interface.

    Science.gov (United States)

    Schadzek, Patrik; Schlingmann, Barbara; Schaarschmidt, Frank; Lindner, Julia; Koval, Michael; Heisterkamp, Alexander; Ngezahayo, Anaclet; Preller, Matthias

    2016-06-01

    The structure of hCx26 derived from the X-ray analysis was used to generate a homology model for hCx46. Interacting connexin molecules were used as starting model for the molecular dynamics (MD) simulation using NAMD and allowed us to predict the dynamic behavior of hCx46wt and the cataract related mutant hCx46N188T as well as two artificial mutants hCx46N188Q and hCx46N188D. Within the 50 ns simulation time the docked complex composed of the mutants dissociate while hCx46wt remains stable. The data indicates that one hCx46 molecule forms 5-7 hydrogen bonds (HBs) with the counterpart connexin of the opposing connexon. These HBs appear essential for a stable docking of the connexons as shown by the simulation of an entire gap junction channel and were lost for all the tested mutants. The data described here are related to the research article entitled "The cataract related mutation N188T in human connexin46 (hCx46) revealed a critical role for residue N188 in the docking process of gap junction channels" (Schadzek et al., 2015) [1].

  7. Dynamics and mechanisms of interfacial photoinduced electron transfer processes of third generation photovoltaics and photocatalysis.

    Science.gov (United States)

    Bauer, Christophe; Teuscher, Joël; Brauer, Jan C; Punzi, Angela; Marchioro, Arianna; Ghadiri, Elham; De Jonghe, Jelissa; Wielopolski, Mateusz; Banerji, Natalie; Moser, Jacques E

    2011-01-01

    Photoinduced electron transfer (PET) across molecular/bulk interfaces has gained attention only recently and is still poorly understood. These interfaces offer an excellent case study, pertinent to a variety of photovoltaic systems, photo- and electrochemistry, molecular electronics, analytical detection, photography, and quantum confinement devices. They play in particular a key role in the emerging fields of third-generation photovoltaic energy converters and artificial photosynthetic systems aimed at the production of solar fuels, creating a need for a better understanding and theoretical treatment of the dynamics and mechanisms of interfacial PET processes. We aim to achieve a fundamental understanding of these phenomena by designing experiments that can be used to test and alter modern theory and computational modeling. One example illustrating recent investigations into the details of the ultrafast processes that form the basis for photoinduced charge separation at a molecular/bulk interface relevant to dye-sensitized solar cells is briefly presented here: Kinetics of interfacial PET and charge recombination processes were measured by fs and ns transient spectroscopy in a heterogeneous donor-bridge-acceptor (D-B-A) system, where D is a Ru(II)(terpyridyl-PO3)(NCS)3 complex, B an oligo-p-phenylene bridge, and A nanocrystalline TiO2. The forward ET reaction was found to be faster than vibrational relaxation of the vibronic excited state of the donor. Instead, the back ET occurred on the micros time scale and involved fully thermalized species. The D-A distance dependence of the electron transfer rate was studied by varying the number of p-phenylene units contained in the bridge moiety. The remarkably low damping factor beta = 0.16 angstroms(-1) observed for the ultrafast charge injection from the dye excited state into the conduction band of TiO2 is attributed to the coupling of electron tunneling with nonequilibrium vibrations redistributed on the bridge

  8. Sum-frequency generation analyses of the structure of water at amphoteric SAM-liquid water interfaces.

    Science.gov (United States)

    Nomura, Kouji; Nakaji-Hirabayashi, Tadashi; Gemmei-Ide, Makoto; Kitano, Hiromi; Noguchi, Hidenori; Uosaki, Kohei

    2014-09-01

    Surfaces of both a cover glass and the flat plane of a semi-cylindrical quartz prism were modified with a mixture of positively and negatively charged silane coupling reagents (3-aminopropyltriethoxysilane (APTES) and 3-(trihydroxysilyl)propylmethylphosphonate (THPMP), respectively). The glass surface modified with a self-assembled monolayer (SAM) prepared at a mixing ratio of APTES:THPMP=4:6 was electrically almost neutral and was resistant to non-specific adsorption of proteins, whereas fibroblasts gradually adhered to an amphoteric (mixed) SAM surface probably due to its stiffness, though the number of adhered cells was relatively small. Sum frequency generation (SFG) spectra indicated that total intensity of the OH stretching region (3000-3600cm(-1)) for the amphoteric SAM-modified quartz immersed in liquid water was smaller than those for the positively and negatively charged SAM-modified quartz prisms and a bare quartz prism in contact with liquid water. These results suggested that water molecules at the interface of water and an amphoteric SAM-modified quartz prism are not strongly oriented in comparison with those at the interface of a lopsidedly charged SAM-modified quartz prism and bare quartz. The importance of charge neutralization for the anti-biofouling properties of solid materials was strongly suggested.

  9. Friction and friction-generated temperature at a polymer-metal interface

    Science.gov (United States)

    Price, H. L.; Burks, H. D.

    1974-01-01

    Results of friction and thermal tests of molded polyimide and pyrrone polymers are presented. The coefficient of sliding friction up to surface velocities of 2 m/sec and the coefficient of thermal expansion from 300 to 500 K were measured. An apparatus was constructed to measure simultaneously the coefficient of sliding friction and the friction-generated temperature. Measurements were made at a nominal pressure-velocity product of 0.25 MN/msec and at temperatures between 300 and 500 K.

  10. Dynamic surface tension measured with an integrated sensor-actuator using electrolytically generated gas bubbles

    NARCIS (Netherlands)

    Olthuis, Wouter; Volanschi, Alex; Bergveld, Piet

    1998-01-01

    In this paper, a new, simple method to determine dynamic surface tension in aqueous solutions is reported, explained and experimentally verified. By function integration, a small device is obtained. Apart from control and interface electronics no external components or systems are necessary. Instead

  11. Dynamic surface tension measured with an integrated sensor-actuator device using electrolytically generated gas bubbles

    NARCIS (Netherlands)

    Olthuis, Wouter; Volanschi, Alex; Bergveld, Piet

    1997-01-01

    In this paper, a new, simple method to determine dynamic surface tension in aqueous solutions is reported, explained and experimentally verified. By function integration, a small device is obtained; apart from control and interface electronics no external components or systems are necessary. Instead

  12. SketchyDynamics: A Library for the Development of Physics Simulation Applications with Sketch-Based Interfaces

    Directory of Open Access Journals (Sweden)

    Abílio Costa

    2013-09-01

    Full Text Available Sketch-based interfaces provide a powerful, natural and intuitive way for users to interact with an application. By combining a sketch-based interface with a physically simulated environment, an application offers the means for users to rapidly sketch a set of objects, like if they are doing it on piece of paper, and see how these objects behave in a simulation. In this paper we present SketchyDynamics, a library that intends to facilitate the creation of applications by rapidly providing them a sketch-based interface and physics simulation capabilities. SketchyDynamics was designed to be versatile and customizable but also simple. In fact, a simple application where the user draws objects and they are immediately simulated, colliding with each other and reacting to the specified physical forces, can be created with only 3 lines of code. In order to validate SketchyDynamics design choices, we also present some details of the usability evaluation that was conducted with a proof-of-concept prototype

  13. Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface.

    Science.gov (United States)

    Lísal, Martin; Izák, Pavel

    2013-07-07

    Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 μmol/m(2) at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are ±0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

  14. Influence of temperature on the structure and dynamics of the [BMIM][PF(6)] ionic liquid/graphite interface.

    Science.gov (United States)

    Kislenko, Sergey A; Amirov, Ravil H; Samoylov, Igor S

    2010-10-07

    The influence of temperature on the structure and dynamics of the [BMIM][PF(6)] ionic liquid/graphite interface has been investigated by molecular dynamics simulations. The performed simulations cover a 100 K wide temperature interval, ranging from 300 K to 400 K. It was shown that the magnitudes of density peaks of anions in the vicinity of the surface decrease with increasing temperature while in the case of cations anomalous temperature behaviour of the density profile is observed: the magnitude of the second peak of cations increases with the increase of temperature. To characterize interface dynamics the local self-diffusion coefficients D(x) of ions in the normal direction to the surface and the residence time of ions in the first and second interfacial layer have been estimated. It was shown that the local self-diffusion coefficients in the vicinity of the surface correlate with the local ion density; the maxima of the function D(x)(x) for the cations (anions) coincide with the regions of reduced cation (anion) density and vice versa. Finally, the influence of temperature on the screening potential in the vicinity of a charged graphite surface has been studied. It was shown that the increase of temperature from 300 K to 400 K induces the decrease of the potential drop across the interface that implies the increase of the capacitance of the electrical double layer.

  15. Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

    Science.gov (United States)

    Lísal, Martin; Izák, Pavel

    2013-07-01

    Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 μmol/m2 at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are ±0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

  16. Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

    Energy Technology Data Exchange (ETDEWEB)

    Lisal, Martin [Institute of Chemical Process Fundamentals of the ASCR, v. v. i., 165 02 Prague 6-Suchdol (Czech Republic); Department of Physics, Faculty of Science, J. E. Purkinje University, 400 96 Usti n. Lab. (Czech Republic); Izak, Pavel [Institute of Chemical Process Fundamentals of the ASCR, v. v. i., 165 02 Prague 6-Suchdol (Czech Republic)

    2013-07-07

    Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf{sub 2}N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 {mu}mol/m{sup 2} at 300 K. For [bmim][Tf{sub 2}N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are {+-}0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf{sub 2}N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.

  17. Design and Realization of Edit-interface Automatic Generation Based on GTK+%基于GTK+的编辑界面自动生成设计与实现

    Institute of Scientific and Technical Information of China (English)

    王庆元; 周宾

    2014-01-01

    There are numerous and frequent interaction user information in communication system. To solve the problem of repetitive and tedious work in customizing user information editing interface by software coding,a method for graphical user interface automatic genera-tion is presented by applying the XML method in the description of graphical user interface,combining the characteristics of open source widget library GTK+. It dynamically creates graphical user interface by parsing the XML document and calling the API of widget library GTK+,this enables the separation of interface design from the generation. Practice proves by using this method in multiple information edit module,it can reduce the workload of interface design and coding greatly,and improve the developing efficiency and maintainability of software.%通信系统中用户信息交互频繁,格式种类繁多,为解决软件编码定制用户信息编辑界面大部分工作重复繁琐的现状,应用 XML方法对图形界面元素进行描述,结合开源GTK+图形用户界面库的使用特点,给出了一种用户编辑界面自动生成的实现方法。通过解析XML文档并调用界面控件库接口动态生成图形用户界面,实现界面设计和生成实现的分离。实践证明,运用该方法实现多样化用户信息的编辑,能够大幅降低界面设计编程的工作量,提高了软件的开发效率和可维护性。

  18. Controllable Grid Interface for Testing Ancillary Service Controls and Fault Performance of Utility-Scale Wind Power Generation: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Gevorgian, Vahan; Koralewicz, Przemyslaw; Wallen, Robb; Muljadi, Eduard

    2017-02-01

    The rapid expansion of wind power has led many transmission system operators to demand modern wind power plants to comply with strict interconnection requirements. Such requirements involve various aspects of wind power plant operation, including fault ride-through and power quality performance as well as the provision of ancillary services to enhance grid reliability. During recent years, the National Renewable Energy Laboratory (NREL) of the U.S. Department of Energy has developed a new, groundbreaking testing apparatus and methodology to test and demonstrate many existing and future advanced controls for wind generation (and other renewable generation technologies) on the multimegawatt scale and medium-voltage levels. This paper describes the capabilities and control features of NREL's 7-MVA power electronic grid simulator (also called a controllable grid interface, or CGI) that enables testing many active and reactive power control features of modern wind turbine generators -- including inertial response, primary and secondary frequency responses, and voltage regulation -- under a controlled, medium-voltage grid environment. In particular, this paper focuses on the specifics of testing the balanced and unbalanced fault ride-through characteristics of wind turbine generators under simulated strong and weak medium-voltage grid conditions. In addition, this paper provides insights on the power hardware-in-the-loop feature implemented in the CGI to emulate (in real time) the conditions that might exist in various types of electric power systems under normal operations and/or contingency scenarios. Using actual test examples and simulation results, this paper describes the value of CGI as an ultimate modeling validation tool for all types of 'grid-friendly' controls by wind generation.

  19. Quantification of Vortex Generation Due to Non-Equilibrium Electrokinetics at the Micro/Nanochannel Interface: Spectral Analysis

    Directory of Open Access Journals (Sweden)

    Seung Jun Lee

    2016-06-01

    Full Text Available We report on our investigation of a low Reynolds number non-equilibrium electrokinetic flow in a micro/nanochannel platform. Non-equilibrium electrokinetic phenomena include so-called concentration polarization in a moderate electric field and vortex formation in a high electric field. We conducted a spectral analysis of non-equilibrium electrokinetic vortices at a micro/nanochannel interface. We found that periodic vortices are formed while the frequency varies with the applied voltages and solution concentrations. At a frequency as high as 60 Hz, vortex generation was obtained with the strongest electric field and the lowest concentration. The power spectra show increasing frequency with increasing voltage or decreasing concentration. We expect that our spectral analysis results will be useful for micromixer developers in the micromachine research field.

  20. Graphical interface for the physics-based generation of inputs to 3D MEEC SGEMP and SREMP simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bland, M; Wondra, J; Nunan, S; Walters, D

    1998-12-01

    A graphical user interface (GUI) is under development for the MEEC family of SGEMP and SREMP simulation codes. These codes are workhorse legacy codes that have been in use for nearly two decades, with modifications and enhanced physics models added throughout the years. The MEEC codes are currently being evaluated for use by the DOE in the Dual Revalidation program and experiments at NIF. The new GUI makes the codes more accessible and less prone to input errors by automatically generating the parameters and grids that previously had to be designed by hand. physics-based algorithms define the simulation volume with expanding meshes. Users are able to specify objects, materials, and emission surfaces through dialogs and input boxes. 3D and orthographic views are available to view objects in the volume. Zone slice views are available for stepping through the overlay of objects on the mesh in planes aligned with the primary axes.

  1. Gelation Mechanisms and Characterization of Electrochemically Generated Protein Films at Metal Interfaces

    Science.gov (United States)

    Martin, Elizabeth J.

    Although the electrochemical behavior of metals used in orthopedic implants has been studied extensively, the material interactions with proteins during corrosion processes remains poorly understood. Some studies suggest that metal-protein interactions accelerate corrosion, while others suggest that proteins protect the material from degradation. Corrosion of implant materials is a major concern due to the metal ion release that can sometimes cause adverse local tissue reactions and ultimately, failure of the implant. The initial purpose of this research was therefore to study the corrosion behavior of CoCrMo, an alloy commonly used in hip replacements, with a quartz crystal microbalance (QCM) in physiologically relevant media. The QCM enables in situ characterization of surface changes accompanying corrosion and is sensitive to viscoelastic effects at its surface. Results of QCM studies in proteinaceous media showed film deposition on the alloy surface under electrochemical conditions that otherwise produced mass loss if proteins were not present in the electrolyte. Additional studies on pure Co, Cr, and Mo demonstrated that the protein films also form on Mo surfaces after a release of molybdate ions, suggesting that these ions are essential for film formation. The electrochemically generated protein films are reminiscent of carbonaceous films that form on implant surfaces in vivo, therefore a second goal of the research was to delineate mechanisms that cause the films to form. In the second stage of this research, electrochemical QCM tests were conducted on models of the CoCrMo system consisting of Cr electrodes in proteinaceous or polymeric media containing dissolved molybdate ions. Studies indicated that films can be generated through electrochemical processes so long as both amine functional groups and molybdate ions are present in the electrolyte solution. These results suggest that the films form due to an ionic cross-linking reaction between the positively

  2. Investigate the complex process in particle-fluid based surface generation technology using reactive molecular dynamics method

    Science.gov (United States)

    Han, Xuesong; Li, Haiyan; Zhao, Fu

    2017-07-01

    Particle-fluid based surface generation process has already become one of the most important materials processing technology for many advanced materials such as optical crystal, ceramics and so on. Most of the particle-fluid based surface generation technology involves two key process: chemical reaction which is responsible for surface softening; physical behavior which is responsible for materials removal/deformation. Presently, researchers cannot give a reasonable explanation about the complex process in the particle-fluid based surface generation technology because of the small temporal-spatial scale and the concurrent influence of physical-chemical process. Molecular dynamics (MD) method has already been proved to be a promising approach for constructing effective model of atomic scale phenomenon and can serve as a predicting simulation tool in analyzing the complex surface generation mechanism and is employed in this research to study the essence of surface generation. The deformation and piles of water molecule is induced with the feeding of abrasive particle which justifies the property mutation of water at nanometer scale. There are little silica molecule aggregation or materials removal because the water-layer greatly reduce the strength of mechanical interaction between particle and materials surface and minimize the stress concentration. Furthermore, chemical effect is also observed at the interface: stable chemical bond is generated between water and silica which lead to the formation of silconl and the reaction rate changes with the amount of water molecules in the local environment. Novel ring structure is observed in the silica surface and it is justified to be favored of chemical reaction with water molecule. The siloxane bond formation process quickly strengthened across the interface with the feeding of abrasive particle because of the compressive stress resulted by the impacting behavior.

  3. Investigate the complex process in particle-fluid based surface generation technology using reactive molecular dynamics method

    Directory of Open Access Journals (Sweden)

    Xuesong Han

    2017-07-01

    Full Text Available Particle-fluid based surface generation process has already become one of the most important materials processing technology for many advanced materials such as optical crystal, ceramics and so on. Most of the particle-fluid based surface generation technology involves two key process: chemical reaction which is responsible for surface softening; physical behavior which is responsible for materials removal/deformation. Presently, researchers cannot give a reasonable explanation about the complex process in the particle-fluid based surface generation technology because of the small temporal-spatial scale and the concurrent influence of physical-chemical process. Molecular dynamics (MD method has already been proved to be a promising approach for constructing effective model of atomic scale phenomenon and can serve as a predicting simulation tool in analyzing the complex surface generation mechanism and is employed in this research to study the essence of surface generation. The deformation and piles of water molecule is induced with the feeding of abrasive particle which justifies the property mutation of water at nanometer scale. There are little silica molecule aggregation or materials removal because the water-layer greatly reduce the strength of mechanical interaction between particle and materials surface and minimize the stress concentration. Furthermore, chemical effect is also observed at the interface: stable chemical bond is generated between water and silica which lead to the formation of silconl and the reaction rate changes with the amount of water molecules in the local environment. Novel ring structure is observed in the silica surface and it is justified to be favored of chemical reaction with water molecule. The siloxane bond formation process quickly strengthened across the interface with the feeding of abrasive particle because of the compressive stress resulted by the impacting behavior.

  4. Dynamic array generation and pattern formation for optical tweezers

    DEFF Research Database (Denmark)

    Mogensen, P.C.; Glückstad, J.

    2000-01-01

    The generalised phase contrast approach is used for the generation of optical arrays of arbitrary beam shape, suitable for applications in optical tweezers for the manipulation of biological specimens. This approach offers numerous advantages over current techniques involving the use of computer......-generated holograms or diffractive optical elements. We demonstrate a low-loss system for generating intensity patterns suitable for the trapping and manipulation of small particles or specimens....

  5. Anomalous effective polarity of an air/liquid-mixture interface: a heterodyne-detected electronic and vibrational sum frequency generation study.

    Science.gov (United States)

    Mondal, Sudip Kumar; Inoue, Ken-ichi; Yamaguchi, Shoichi; Tahara, Tahei

    2015-10-07

    We study the effective polarity of an air/liquid-mixture interface by using interface-selective heterodyne-detected electronic sum frequency generation (HD-ESFG) and vibrational sum frequency generation (HD-VSFG) spectroscopies. With water and N,N-dimethylformamide (DMF) chosen as two components of the liquid mixture, the bulk polarity of the mixture is controlled nearly arbitrarily by the mixing ratio. The effective polarity of the air/mixture interface is evaluated by HD-ESFG with a surface-active solvatochromic molecule used as a polarity indicator. Surprisingly, the interfacial effective polarity of the air/mixture interface increases significantly, when the bulk polarity of the mixture decreases (i.e. when the fraction of DMF increases). Judging from the hydrogen-bond structure at the air/mixture interface clarified by HD-VSFG, this anomalous change of the interfacial effective polarity is attributed to the interface-specific solvation structure around the indicator molecule at the air/mixture interface.

  6. Reactivity of aldehydes at the air-water interface. Insights from molecular dynamics simulations and ab initio calculations.

    Science.gov (United States)

    Martins-Costa, Marilia T C; García-Prieto, Francisco F; Ruiz-López, Manuel F

    2015-02-14

    Understanding the influence of solute-solvent interactions on chemical reactivity has been a subject of intense research in the last few decades. Theoretical studies have focused on bulk solvation phenomena and a variety of models and methods have been developed that are now widely used by both theoreticians and experimentalists. Much less attention has been paid, however, to processes that occur at liquid interfaces despite the important role such interfaces play in chemistry and biology. In this study, we have carried out sequential molecular dynamics simulations and quantum mechanical calculations to analyse the influence of the air-water interface on the reactivity of formaldehyde, acetaldehyde and benzaldehyde, three simple aldehydes of atmospheric interest. The calculated free-energy profiles exhibit a minimum at the interface, where the average reactivity indices may display large solvation effects. The study emphasizes the role of solvation dynamics, which are responsible for large fluctuations of some molecular properties. We also show that the photolysis rate constant of benzaldehyde in the range 290-308 nm increases by one order of magnitude at the surface of a water droplet, from 2.7 × 10(-5) s(-1) in the gas phase to 2.8 × 10(-4) s(-1) at the air-water interface, and we discuss the potential impact of this result on the chemistry of the troposphere. Experimental data in this domain are still scarce and computer simulations like those presented in this work may provide some insights that can be useful to design new experiments.

  7. Liquid/liquid interface layering of 1-butanol and [bmim]PF6 ionic liquid: a nonlinear vibrational spectroscopy and molecular dynamics simulation study.

    Science.gov (United States)

    Iwahashi, Takashi; Ishiyama, Tatsuya; Sakai, Yasunari; Morita, Akihiro; Kim, Doseok; Ouchi, Yukio

    2015-10-14

    IR-visible sum-frequency generation (IV-SFG) vibrational spectroscopy and a molecular dynamics (MD) simulation were used to study the local layering order at the interface of 1-butanol-d9 and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim]PF6), a room-temperature ionic liquid (RTIL). The presence of a local non-polar layer at the interface of the two polar liquids was successfully demonstrated. In the SFG spectra of 1-butanol-d9, we observed significant reduction and enhancement in the strength of the CD3 symmetric stretching (r(+)) mode and the antisymmetric stretching (r(-)) mode peaks, respectively. The results can be well explained by the presence of an oppositely oriented quasi-bilayer structure of butanol molecules, where the bottom layer is strongly bound by hydrogen-bonding with the PF6(-) anion. MD simulations reveal that the hydrogen-bonding of butanol with the PF6(-) anion causes the preferential orientation of the butanols; the restriction on the rotational distribution of the terminal methyl group along their C3 axis enhances the r(-) mode. As for the [bmim](+) cations, the SFG spectra taken within the CH stretch region indicate that the butyl chain of [bmim](+) points away from the bulk RTIL phase to the butanol phase at the interface. Combining the SFG spectroscopy and MD simulation results, we propose an interfacial model structure of layering, in which the butyl chains of the butanol molecules form a non-polar interfacial layer with the butyl chains of the [bmim](+) cations at the interface.

  8. Dynamic Generation of Intelligent Multimedia Presentations through Semantic Inferencing

    NARCIS (Netherlands)

    Little, S.; Geurts, J.P.T.M.; Hunter, J.

    2002-01-01

    This paper first proposes a high-level architecture for semi-automatically generating multimedia presentations by combining semantic inferencing with multimedia presentation generation tools. It then describes a system, based on this architecture, which was developed as a service to run over OAI arc

  9. Dynamic modes of microwave signal autogeneration in a radio photonic ring generator

    Science.gov (United States)

    Kondrashov, A. V.; Ustinov, A. B.; Kalinikos, B. A.

    2017-02-01

    Dynamic modes of microwave signal autogeneration in a radio photonic generator have been investigated. The generator is a ring circuit with a low-pass filter and microwave amplifier in its microwave path. The optical path contains an optical fiber delay line. The generator demonstrates the periodical, chaotic, and noise dynamics. It has been shown that the correlation dimensionality of the random signal attractor in the chaotic generation mode saturates with increasing phase space dimensionality. Saturation is not observed in the noise-generation mode.

  10. Synchronous Generator Model Parameter Estimation Based on Noisy Dynamic Waveforms

    Science.gov (United States)

    Berhausen, Sebastian; Paszek, Stefan

    2016-01-01

    In recent years, there have occurred system failures in many power systems all over the world. They have resulted in a lack of power supply to a large number of recipients. To minimize the risk of occurrence of power failures, it is necessary to perform multivariate investigations, including simulations, of power system operating conditions. To conduct reliable simulations, the current base of parameters of the models of generating units, containing the models of synchronous generators, is necessary. In the paper, there is presented a method for parameter estimation of a synchronous generator nonlinear model based on the analysis of selected transient waveforms caused by introducing a disturbance (in the form of a pseudorandom signal) in the generator voltage regulation channel. The parameter estimation was performed by minimizing the objective function defined as a mean square error for deviations between the measurement waveforms and the waveforms calculated based on the generator mathematical model. A hybrid algorithm was used for the minimization of the objective function. In the paper, there is described a filter system used for filtering the noisy measurement waveforms. The calculation results of the model of a 44 kW synchronous generator installed on a laboratory stand of the Institute of Electrical Engineering and Computer Science of the Silesian University of Technology are also given. The presented estimation method can be successfully applied to parameter estimation of different models of high-power synchronous generators operating in a power system.

  11. Dynamic Modeling and Grid Interaction of a Tidal and River Generator

    Energy Technology Data Exchange (ETDEWEB)

    Muljadi, Eduard; Gevorgian, Vahan; Donegan, James; Marnagh, Cian; McEntee, Jarlath

    2017-07-13

    This presentation provides a high-level overview of the deployment of a river generator installed in a small system. The turbine dynamics of a river generator, electrical generator, and power converter are modeled in detail. Various simulations can be exercised, and the impact of different control algorithms, failures of power switches, and corresponding impacts can be examined.

  12. Dynamic Distribution and Layouting of Model-Based User Interfaces in Smart Environments

    Science.gov (United States)

    Roscher, Dirk; Lehmann, Grzegorz; Schwartze, Veit; Blumendorf, Marco; Albayrak, Sahin

    The developments in computer technology in the last decade change the ways of computer utilization. The emerging smart environments make it possible to build ubiquitous applications that assist users during their everyday life, at any time, in any context. But the variety of contexts-of-use (user, platform and environment) makes the development of such ubiquitous applications for smart environments and especially its user interfaces a challenging and time-consuming task. We propose a model-based approach, which allows adapting the user interface at runtime to numerous (also unknown) contexts-of-use. Based on a user interface modelling language, defining the fundamentals and constraints of the user interface, a runtime architecture exploits the description to adapt the user interface to the current context-of-use. The architecture provides automatic distribution and layout algorithms for adapting the applications also to contexts unforeseen at design time. Designers do not specify predefined adaptations for each specific situation, but adaptation constraints and guidelines. Furthermore, users are provided with a meta user interface to influence the adaptations according to their needs. A smart home energy management system serves as running example to illustrate the approach.

  13. Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps

    Energy Technology Data Exchange (ETDEWEB)

    Henager, Charles H. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gao, Fei [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hu, Shenyang Y. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lin, Guang [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bylaska, Eric J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zabaras, Nicholas [Cornell Univ., Ithaca, NY (United States)

    2012-11-01

    This one-year, study topic project will survey and investigate the known state-of-the-art of modeling and simulation methods suitable for performing fine-scale, fully 3-D modeling, of the growth of CZT crystals at the melt-solid interface, and correlating physical growth and post-growth conditions with generation and incorporation of defects into the solid CZT crystal. In the course of this study, this project will also identify the critical gaps in our knowledge of modeling and simulation techniques in terms of what would be needed to be developed in order to perform accurate physical simulations of defect generation in melt-grown CZT. The transformational nature of this study will be, for the first time, an investigation of modeling and simulation methods for describing microstructural evolution during crystal growth and the identification of the critical gaps in our knowledge of such methods, which is recognized as having tremendous scientific impacts for future model developments in a wide variety of materials science areas.

  14. Molecular dynamics investigation of the influence of anionic and zwitterionic interfaces on antimicrobial peptides' structure: implications for peptide toxicity and activity

    DEFF Research Database (Denmark)

    Khandelia, Himanshu; Kaznessis, Yiannis N

    2006-01-01

    Molecular dynamics simulations of three related helical antimicrobial peptides have been carried out in zwitterionic diphosphocholine (DPC) micelles and anionic sodiumdodecylsulfate (SDS) micelles. These systems can be considered as model mammalian and bacterial membrane interfaces, respectively...

  15. Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gao, X.Z.; Yang, G.Q.; Xu, B.; Qi, C.; Kong, L.T., E-mail: konglt@sjtu.edu.cn; Li, J.F.

    2015-10-25

    Molecular dynamics simulations were performed to investigate the atomic structure and thermal stability of interfaces formed between amorphous Cu{sub 50}Zr{sub 50} matrix and embedding B2 CuZr nano-crystallites. The interfaces are found to be rather abrupt, and their widths show negligible dependence on the nano-crystallite size. Local atomic configuration in the interfacial region is dominated by geometry characterized by Voronoi polyhedra <0,5,2,6> and <0,4,4,6>, and the contents of these polyhedra also exhibit apparent size dependence, which in turn results in an increasing trend in the interfacial energy against the nano-crystallite size. Annealing of the interface models at elevated temperatures will also enrich these characterizing polyhedra. While when the temperature is as high as the glass transition temperature of the matrix, growth of the nano-crystallites will be appreciable. The growth activation energy also shows size dependence, which is lower for larger nano-crystallites, suggesting that large nano-crystallites are prone to grow upon thermal disturbance. - Highlights: • Special clusters characterizing the local geometry are abundant in the interfaces. • Their content varies with the size of the embedding nano-crystallite. • In turn, size dependences in interfacial thermodynamics and kinetics are observed.

  16. Molecular Dynamics Study of the Separation Behavior at the Interface between PVDF Binder and Copper Current Collector

    Directory of Open Access Journals (Sweden)

    Seungjun Lee

    2016-01-01

    Full Text Available In Li-ion batteries, the mechanical strengths at the interfaces of binder/particle and binder/current collector play an important role in maintaining the mechanical integrity of the composite electrode. In this work, the separation behaviors between polyvinylidene fluoride (PVDF binders and copper current collectors are studied in the opening and sliding modes using molecular dynamics (MD simulations. The simulation shows that the separation occurs inside the PVDF rather than at the interface due to the strong adhesion between PVDF and copper. This fracture behavior is different from the behavior of the PVDF/graphite basal plane that shows a clear separation at the interface. The results suggest that the adhesion strength of the PVDF/copper is stronger than that of the PVDF/graphite basal plane. The methodology used in MD simulation can directly evaluate the adhesion strength at the interfaces of various materials between binders, substrates, and particles at the atomic scales. The proposed method can therefore provide a guideline for the design of the electrode in order to enhance the mechanical integrity for better battery performance.

  17. Dynamics of temporally-evolving shear layers on the interface between a porous medium and a pure fluid

    Science.gov (United States)

    Antoniadis, Panagiotis D.; Papalexandris, Miltiadis V.

    2013-11-01

    In this talk we present results from our study on the dynamics of flows at the macroscopic interface between a porous medium and a pure fluid. To this end, we employ a variation of the unsteady Darcy-Brinkman equation, which is valid both inside and outside the porous medium. The major advantage of this approach is that it does not require additional interface conditions. In the first part of the talk, we present a linear stability analysis for unbounded shear layers on the interfaces of interest. According to our analysis, these layers are unconditionally unstable, regardless of the porosity of the medium. Subsequently, we present results of three-dimensional simulations of such shear layers. According to these simulations, the velocity gradients across the interface result in the onset of a Kelvin-Helmholtz instability which grows over time, leading to spanwise roller formation and pairings. There is also concurrent formation of thin ``rib'' vortices, as in the case of single-phase plane mixing layers. Important characteristics of the flow, such as self-similarity and growth rate of the shear layer, are also discussed. This work is supported by the National Fund for Scientific Research (FNRS), Belgium.

  18. Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces

    Science.gov (United States)

    Feng, Tianli; Yao, Wenjun; Wang, Zuyuan; Shi, Jingjing; Li, Chuang; Cao, Bingyang; Ruan, Xiulin

    2017-05-01

    Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon modes has not been realized. Herein, we have developed a method within the framework of molecular dynamics to calculate the temperatures of phonons in both real and phase spaces. Taking silicon thin film and graphene as examples, we directly obtained the spectral phonon temperature (SPT) and observed the local thermal nonequilibrium between the ballistic and diffusive phonons. Such nonequilibrium also generally exists across interfaces and is surprisingly large, and it provides a significant additional thermal interfacial resistance mechanism besides phonon reflection. Our SPT results directly show that the vertical thermal transport across the dimensionally mismatched graphene-substrate interface is through the coupling between flexural acoustic phonons of graphene and the longitudinal phonons in the substrate with mode conversion. In the dimensionally matched interfaces, e.g., graphene-graphene junction and graphene-boron nitride planar interfaces, strong coupling occurs between the acoustic phonon modes on both sides, and the coupling decreases with interfacial mixing. The SPT method together with the spectral heat flux can eliminate the size effect of the thermal conductivity prediction induced from ballistic transport.

  19. Dynamic Mass Transfer of Hemoglobin at the Aqueous/Ionic-Liquid Interface Monitored with Liquid Core Optical Waveguide.

    Science.gov (United States)

    Chen, Xuwei; Yang, Xu; Zeng, Wanying; Wang, Jianhua

    2015-08-04

    Protein transfer from aqueous medium into ionic liquid is an important approach for the isolation of proteins of interest from complex biological samples. We hereby report a solid-cladding/liquid-core/liquid-cladding sandwich optical waveguide system for the purpose of monitoring the dynamic mass-transfer behaviors of hemoglobin (Hb) at the aqueous/ionic liquid interface. The optical waveguide system is fabricated by using a hydrophobic IL (1,3-dibutylimidazolium hexafluorophosphate, BBimPF6) as the core, and protein solution as one of the cladding layer. UV-vis spectra are recorded with a CCD spectrophotometer via optical fibers. The recorded spectra suggest that the mass transfer of Hb molecules between the aqueous and ionic liquid media involve accumulation of Hb on the aqueous/IL interface followed by dynamic extraction/transfer of Hb into the ionic liquid phase. A part of Hb molecules remain at the interface even after the accomplishment of the extraction/transfer process. Further investigations indicate that the mass transfer of Hb from aqueous medium into the ionic liquid phase is mainly driven by the coordination interaction between heme group of Hb and the cationic moiety of ionic liquid, for example, imidazolium cation in this particular case. In addition, hydrophobic interactions also contribute to the transfer of Hb.

  20. Low voltage substrate current: a monitor for interface states generation in ultra-thin oxide n-MOSFETs under constant voltage stresses

    Institute of Scientific and Technical Information of China (English)

    Wang Yan-Gang; Xu Ming-Zhen; Tan Chang-Hua

    2007-01-01

    The low voltage substrate current (Ib) has been studied based on generation kinetics and used as a monitor of interface states (Nit) generation for ultra-thin oxide n-MOSFETs under constant voltage stress. It is found that the low voltage Ib is formed by electrons tunnelling through interface states, and the variations of Ib(△Ib) are proportional to variations of Nit (△Nit). The Nit energy distributions were determined by differentiating Nit(Vg). The results have been compared with that measured by using gate diode technique.