WorldWideScience

Sample records for dynamically generated interfaces

  1. Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics

    Czech Academy of Sciences Publication Activity Database

    Licari, G.; Cwiklik, Lukasz; Jungwirth, Pavel; Vauthey, E.

    2017-01-01

    Roč. 33, č. 14 (2017), s. 3373-3383 ISSN 0743-7463 R&D Projects: GA ČR(CZ) GBP208/12/G016 Institutional support: RVO:61388955 ; RVO:61388963 Keywords : sum-frequency generation * excited-state dynamics * air-water-interface * density-functional theory Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.833, year: 2016

  2. Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics

    Czech Academy of Sciences Publication Activity Database

    Licari, G.; Cwiklik, Lukasz; Jungwirth, Pavel; Vauthey, E.

    2017-01-01

    Roč. 33, č. 14 (2017), s. 3373-3383 ISSN 0743-7463 R&D Projects: GA ČR(CZ) GBP208/12/G016 Institutional support: RVO:61388955 ; RVO:61388963 Keywords : sum -frequency generation * excited-state dynamics * air-water-interface * density-functional theory Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.833, year: 2016

  3. Magnetic properties of novel dynamic self-assembled structures generated on the liquid/air interface

    International Nuclear Information System (INIS)

    Snezhko, A.; Aranson, I.S.

    2007-01-01

    We report on experimental and theoretical studies of magnetic properties of recently discovered dynamic multi-segment self-organized structures ('magnetic snakes'). Magnetic order and response of such snakes are determined by a novel unconventional mechanism provided by a self-induced surface wave. It gives rise to a nontrivial magnetic order: the segments of the snake exhibit long-range antiferromagnetic order mediated by the surface waves, while each segment is composed of ferromagnetically aligned chains of microparticles. Magnetic properties of the snakes are probed by in-plane magnetic field. A phenomenological model is proposed to explain the experimental observations

  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. 2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Ken-ichi; Singh, Prashant C. [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Nihonyanagi, Satoshi; Tahara, Tahei, E-mail: tahei@riken.jp [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Ultrafast Spectroscopy Research Team, RIKEN Center for Advanced Photonics, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Yamaguchi, Shoichi [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Department of Applied Chemistry, Saitama University, 255 Shimo-Okubo, Saitama 338-8570 (Japan)

    2015-06-07

    Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly shows two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.

  6. Spectrally- and Time-Resolved Sum Frequency Generation (STiR-SFG): a new tool for ultrafast hydrogen bond dynamics at interfaces.

    Science.gov (United States)

    Benderskii, Alexander; Bordenyuk, Andrey; Weeraman, Champika

    2006-03-01

    The recently developed spectrally- and time-resolved Sum Frequency Generation (STiR-SFG) is a surface-selective 3-wave mixing (IR+visible) spectroscopic technique capable of measuring ultrafast spectral evolution of vibrational coherences. A detailed description of this measurement will be presented, and a noniterative method or deconvolving the laser pulses will be introduced to obtain the molecular response function. STiR-SFG, combined with the frequency-domain SFG spectroscopy, was applied to study hydrogen bonding dynamics at aqueous interfaces (D2O/CaF2). Spectral dynamics of the OD-stretch on the 50-150 fs time scale provides real-time observation of ultrafast H-bond rearrangement. Tuning the IR wavelength to the blue or red side of the OD-stretch transition, we selectively monitor the dynamics of different sub-ensembles in the distribution of the H-bond structures. The blue-side excitation (weaker H-bonding) shows monotonic red-shift of the OD-frequency. In contrast, the red-side excitation (stronger H-bonding structures) produces a blue-shift and a recursion, which may indicate the presence of an underdamped intermolecular mode of interfacial water. Effect of electrolyte concentration on the H-bond dynamics will be discussed.

  7. 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.

  8. Interface state generation after hole injection

    International Nuclear Information System (INIS)

    Zhao, C. Z.; Zhang, J. F.; Groeseneken, G.; Degraeve, R.; Ellis, J. N.; Beech, C. D.

    2001-01-01

    After terminating electrical stresses, the generation of interface states can continue. Our previous work in this area indicates that the interface state generation following hole injection originates from a defect. These defects are inactive in a fresh device, but can be excited by hole injection and then converted into interface states under a positive gate bias after hole injection. There is little information available on these defects. This article investigates how they are formed and attempts to explain why they are sensitive to processing conditions. Roles played by hydrogen and trapped holes will be clarified. A detailed comparison between the interface state generation after hole injection in air and that in forming gas is carried out. Our results show that there are two independent processes for the generation: one is caused by H 2 cracking and the other is not. The rate limiting process for the interface state generation after hole injection is discussed and the relation between the defects responsible for this generation and hole traps is explored. [copyright] 2001 American Institute of Physics

  9. 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.

  10. Dynamics of solid nanoparticles near a liquid-liquid interface

    Science.gov (United States)

    Daher, Ali; Ammar, Amine; Hijazi, Abbas

    2018-05-01

    The liquid - liquid interface can be used as a suitable medium for generating some nanostructured films of metals, or inorganic materials such as semi conducting metals. This process can be controlled well if we study the dynamics of nanoparticles (NPs) at the liquid-liquid interface which is a new field of study, and is not understood well yet. The dynamics of NPs at liquid-liquid interfaces is investigated by solving the fluid-particle and particle-particle interactions. Our work is based on the Molecular Dynamics (MD) simulation in addition to Phase Field (PF) method. We modeled the liquid-liquid interface using the diffuse interface model, where the interface is considered to have a characteristic thickness. We have shown that the concentration gradient of one fluid in the other gives rise to a hydrodynamic force that drives the NPs to agglomerate at the interface. These obtained results may introduce new applications where certain interfaces can be considered to be suitable mediums for the synthesis of nanostructured materials. In addition, some liquid interfaces can play the role of effective filters for different species of biological NPs and solid state waste NPs, which will be very important in many industrial and biomedical domains.

  11. User interface graphically improves generator AL diagnostics

    International Nuclear Information System (INIS)

    Gray, R.F.; King, I.J.

    1991-01-01

    In April of 1990, the recently developed Diagnostic Graphical User Interface (DGUI) was installed at a large nuclear power plant in the midwestern United States. Since 1988, the power plant has been using the Generator Artificial Intelligence Diagnostics (GenAID) System, which provides online diagnostic capability for the generator and generator auxiliaries through a plant data center (PDC) and communication link to the diagnostic operations center (DOC) in Orlando, Florida. The enhanced system provides the power plant control room operator with a comprehensive tool to understand and better utilize the information provided by the existing knowledge bases. This paper represents a significant improvement over existing technology by providing the power plant control room operator with the capability of interacting directly with the diagnostic system

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

    KAUST Repository

    Adhikari, Aniruddha; Re, Suyong; Nishima, Wataru; Ahmed, Mohammed; Nihonyanagi, Satoshi; Klauda, Jeffery B.; Sugita, Yuji; Tahara, Tahei

    2016-01-01

    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

  13. Dynamical Mass Generation.

    Science.gov (United States)

    Mendel Horwitz, Roberto Ruben

    1982-03-01

    In the framework of the Glashow-Weinberg-Salem model without elementary scalar particles, we show that masses for fermions and intermediate vector bosons can be generated dynamically. The mechanism is the formation of fermion-antifermion pseudoscalar bound states of zero total four momentum, which form a condensate in the physical vacuum. The force responsible for the binding is the short distance part of the net Coulomb force due to photon and Z exchange. Fermions and bosons acquire masses through their interaction with this condensate. The neutrinos remain massless because their righthanded components have no interactions. Also the charge -1/3 quarks remain massless because the repulsive force from the Z exchange dominates over the Coulomb force. To correct this, we propose two possible modifications to the theory. One is to cut off the Z exchange at very small distances, so that all fermions except the neutrinos acquire masses, which are then, purely electromagnetic in origin. The other is to introduce an additional gauge boson that couples to all quarks with a pure vector coupling. To make this vector boson unobservable at usual energies, at least two new fermions must couple to it. The vector boson squared masses receive additive contributions from all the fermion squared masses. The photon remains massless and the masses of the Z and W('(+OR -)) bosons are shown to be related through the Weinberg angle in the conventional way. Assuming only three families of fermions, we obtain estimates for the top quark mass.

  14. Generating User Interfaces with the FUSE-System

    OpenAIRE

    Frank Lonczewski; Siegfried Schreiber

    2017-01-01

    With the FUSE(Formal User interface Specification Environment)-System we present a methodology and a set of integrated tools for the automatic generation of graphical user interfaces. FUSE provides tool-based support for all phases (task-, user-, problem domain analysis, design of the logical user interface, design of user interface in a particular layout style) of the user interface development process. Based on a formal specification of dialogue- and layout guidelines, FUSE allows the autom...

  15. Sum-frequency generation echo and grating from interface

    International Nuclear Information System (INIS)

    Volkov, Victor

    2014-01-01

    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 (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 YYYZX and χ 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

  16. 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.

  17. NPOESS Interface Data Processing Segment Product Generation

    Science.gov (United States)

    Grant, K. D.

    2009-12-01

    The National Oceanic and Atmospheric Administration (NOAA), Department of Defense (DoD), and National Aeronautics and Space Administration (NASA) are jointly acquiring the next-generation weather and environmental satellite system; the National Polar-orbiting Operational Environmental Satellite System (NPOESS). NPOESS replaces the current Polar-orbiting Operational Environmental Satellites (POES) managed by NOAA and the Defense Meteorological Satellite Program (DMSP) managed by the DoD. The NPOESS satellites carry a suite of sensors that collect meteorological, oceanographic, climatological, and solar-geophysical observations of the earth, atmosphere, and space. The NPOESS design allows centralized mission management and delivers high quality environmental products to military, civil and scientific users. The ground data processing segment for NPOESS is the Interface Data Processing Segment (IDPS), developed by Raytheon Intelligence and Information Systems. The IDPS processes NPOESS satellite data to provide environmental data products to NOAA and DoD processing centers operated by the United States government. The IDPS will process environmental data products beginning with the NPOESS Preparatory Project (NPP) and continuing through the lifetime of the NPOESS system. Within the overall NPOESS processing environment, the IDPS must process a data volume nearly 1000 times the size of current systems -- in one-quarter of the time. Further, it must support the calibration, validation, and data quality improvement initiatives of the NPOESS program to ensure the production of atmospheric and environmental products that meet strict requirements for accuracy and precision. This paper will describe the architecture approach that is necessary to meet these challenging, and seemingly exclusive, NPOESS IDPS design requirements, with a focus on the processing relationships required to generate the NPP products.

  18. Nonlinear Dynamics of a Diffusing Interface

    Science.gov (United States)

    Duval, Walter M. B.

    2001-01-01

    Excitation of two miscible-viscous liquids inside a bounded enclosure in a microgravity environment has shown the evolution of quasi-stationary waves of various modes for a range of parameters. We examine computationally the nonlinear dynamics of the system as the interface breakup and bifurcates to resonance structures typified by the Rayleigh-Taylor instability mechanism. Results show that when the mean steady field is much smaller than the amplitude of the sinusoidal excitation, the system behaves linearly, and growth of quasi-stationary waves occurs through the Kelvin-Helmholtz instability mechanism. However, as the amplitude of excitation increases, nonlinearity occurs through subharmonic bifurcation prior to broadband chaos.

  19. Transire, a Program for Generating Solid-State Interface Structures

    Science.gov (United States)

    2017-09-14

    ARL-TR-8134 ● SEP 2017 US Army Research Laboratory Transire, a Program for Generating Solid-State Interface Structures by...Program for Generating Solid-State Interface Structures by Caleb M Carlin and Berend C Rinderspacher Weapons and Materials Research Directorate, ARL...

  20. Electric potential differences across auroral generator interfaces

    Directory of Open Access Journals (Sweden)

    J. De Keyser

    2013-02-01

    Full Text Available Strong localized high-altitude auroral electric fields, such as those observed by Cluster, are often associated with magnetospheric interfaces. The type of high-altitude electric field profile (monopolar, bipolar, or more complicated depends on the properties of the plasmas on either side of the interface, as well as on the total electric potential difference across the structure. The present paper explores the role of this cross-field electric potential difference in the situation where the interface is a tangential discontinuity. A self-consistent Vlasov description is used to determine the equilibrium configuration for different values of the transverse potential difference. A major observation is that there exist limits to the potential difference, beyond which no equilibrium configuration of the interface can be sustained. It is further demonstrated how the plasma densities and temperatures affect the type of electric field profile in the transition, with monopolar electric fields appearing primarily when the temperature contrast is large. These findings strongly support the observed association of monopolar fields with the plasma sheet boundary. The role of shear flow tangent to the interface is also examined.

  1. Dynamical generation of flavour

    Indian Academy of Sciences (India)

    Introduction of family symmetry and generation of flavour structure by Yukawa couplings arising as vacuum expectation values (VEVs) of 'spurion' fields offers an attractive alternative prospect for understanding flavour structure [1]. Model builders have considered various. Pramana – J. Phys., Vol. 86, No. 2, February 2016.

  2. Coalescence dynamics of mobile and immobile fluid interfaces

    KAUST Repository

    Vakarelski, Ivan Uriev; Manica, Rogerio; Li, Erqiang; Basheva, Elka S; Chan, Derek Y. C.; Thoroddsen, Sigurdur T.

    2018-01-01

    Coalescence dynamics between deformable bubbles and droplets can be dramatically affected by the mobility of the interfaces with fully tangentially mobile bubble-liquid or droplet-liquid interfaces expected to accelerate the coalescence by orders

  3. Generating Graphical User Interfaces from Precise Domain Specifications

    OpenAIRE

    Kamil Rybiński; Norbert Jarzębowski; Michał Śmiałek; Wiktor Nowakowski; Lucyna Skrzypek; Piotr Łabęcki

    2014-01-01

    Turning requirements into working systems is the essence of software engineering. This paper proposes automation of one of the aspects of this vast problem: generating user interfaces directly from requirements models. It presents syntax and semantics of a comprehensible yet precise domain specification language. For this language, the paper presents the process of generating code for the user interface elements. This includes model transformation procedures to generate window initiation code...

  4. The crustal dynamics intelligent user interface anthology

    Science.gov (United States)

    Short, Nicholas M., Jr.; Campbell, William J.; Roelofs, Larry H.; Wattawa, Scott L.

    1987-01-01

    The National Space Science Data Center (NSSDC) has initiated an Intelligent Data Management (IDM) research effort which has, as one of its components, the development of an Intelligent User Interface (IUI). The intent of the IUI is to develop a friendly and intelligent user interface service based on expert systems and natural language processing technologies. The purpose of such a service is to support the large number of potential scientific and engineering users that have need of space and land-related research and technical data, but have little or no experience in query languages or understanding of the information content or architecture of the databases of interest. This document presents the design concepts, development approach and evaluation of the performance of a prototype IUI system for the Crustal Dynamics Project Database, which was developed using a microcomputer-based expert system tool (M. 1), the natural language query processor THEMIS, and the graphics software system GSS. The IUI design is based on a multiple view representation of a database from both the user and database perspective, with intelligent processes to translate between the views.

  5. A web-based, dynamic metadata interface to MDSplus

    International Nuclear Information System (INIS)

    Gardner, Henry J.; Karia, Raju; Manduchi, Gabriele

    2008-01-01

    We introduce the concept of a Fusion Data Grid and discuss the management of metadata within such a Grid. We describe a prototype application which serves fusion data over the internet together with metadata information which can be flexibly created and modified over time. The application interfaces with the MDSplus data acquisition system and it has been designed to capture metadata which is generated by scientists from the post-processing of experimental data. The implementation of dynamic metadata tables using the Java programming language together with an object-relational mapping system, Hibernate, is described in the Appendix

  6. Generative Models of Conformational Dynamics

    OpenAIRE

    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...

  7. 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...... 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-1 and E-2. On the clean surfaces a number of resonances appear below the onset of bulk...

  8. 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. PMID:24446358

  9. Dynamic analysis on magnetic fluid interface validated by physical laws

    Energy Technology Data Exchange (ETDEWEB)

    Mizuta, Yo, E-mail: yomizuta@eng.hokudai.ac.jp

    2017-06-01

    Numerical analyses of magnetic fluid especially for fast phenomena such as the transition among interface profiles require rigorous as well as efficient method under arbitrary interface profiles and applied magnetic field distributions. Preceded by the magnetic analysis for this purpose, the present research has attempted to investigate interface dynamic phenomena. As an example of these phenomena, this paper shows the wavenumber spectrum of the interface profile and the sum of interface stresses changing in time, since the change of the balance among the interface stresses causing the transition can be observed conveniently. As time advances, wavenumber components increase due to the nonlinear interaction of waves. It is further argued that such analyses should be validated by the law of conservation of energy, the relation between the interface energy density and the interface stress, and the magnetic laws. - Highlights: • Numerical analysis for dynamic interface phenomena of magnetic fluid is attempted. • This analysis intends fast processes during transition of interface profile. • Wavenumber spectra of interface elevation and sum of stresses are shown. • Under magnetic field close to transition, components increase drastically in time. • Validation rules by physical laws of energy and magnetic field are shown.

  10. Frozen Dynamics and Insulation of Water at the Lipid Interface

    NARCIS (Netherlands)

    Bakulin, A.A.; Cringus, D.; Pshenichnikov, M.S.; Wiersma, D.A.; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E

    2009-01-01

    2D IR correlation spectroscopy reveals extremely slow dynamics and splitting of the OH-stretching mode of water in anionic micelles. Water at the lipid interface behaves as if the molecules were isolated in a "frozen" environment.

  11. 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

  12. Dynamics of radioactive waste generation

    International Nuclear Information System (INIS)

    Dogaru, Daniela; Virtopeanu, Cornelia; Ivan, Alexandrina

    2008-01-01

    In Romania there are in operation three facilities licensed for collection, treatment and storage of radioactive waste resulted from industry, research, medicine, and agriculture, named institutional radioactive waste. The repository, which is of near surface type, is designed for disposing institutional radioactive waste. The institutional radioactive wastes generated are allowed to be disposed into repository according to the waste acceptance criteria, defined for the disposal facility. The radioactive wastes which are not allowed for disposal are stored on the site of each facility which is special authorised for this. The paper describes the dynamics of generation of institutional waste in Romania, both for radioactive waste which are allowed to be disposed into repository and for radioactive waste which are not allowed to be disposed of. (authors)

  13. Dynamically tunable interface states in 1D graphene-embedded photonic crystal heterostructure

    Science.gov (United States)

    Huang, Zhao; Li, Shuaifeng; Liu, Xin; Zhao, Degang; Ye, Lei; Zhu, Xuefeng; Zang, Jianfeng

    2018-03-01

    Optical interface states exhibit promising applications in nonlinear photonics, low-threshold lasing, and surface-wave assisted sensing. However, the further application of interface states in configurable optics is hindered by their limited tunability. Here, we demonstrate a new approach to generate dynamically tunable and angle-resolved interface states using graphene-embedded photonic crystal (GPC) heterostructure device. By combining the GPC structure design with in situ electric doping of graphene, a continuously tunable interface state can be obtained and its tuning range is as wide as the full bandgap. Moreover, the exhibited tunable interface states offer a possibility to study the correspondence between space and time characteristics of light, which is beyond normal incident conditions. Our strategy provides a new way to design configurable devices with tunable optical states for various advanced optical applications such as beam splitter and dynamically tunable laser.

  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...

  15. 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.

  16. Coalescence dynamics of mobile and immobile fluid interfaces

    KAUST Repository

    Vakarelski, Ivan Uriev

    2018-01-12

    Coalescence dynamics between deformable bubbles and droplets can be dramatically affected by the mobility of the interfaces with fully tangentially mobile bubble-liquid or droplet-liquid interfaces expected to accelerate the coalescence by orders of magnitudes. However, there is a lack of systematic experimental investigations that quantify this effect. By using high speed camera imaging we examine the free rise and coalescence of small air-bubbles (100 to 1300 μm in diameter) with a liquid interface. A perfluorocarbon liquid, PP11 is used as a model liquid to investigate coalescence dynamics between fully-mobile and immobile deformable interfaces. The mobility of the bubble surface was determined by measuring the terminal rise velocity of small bubbles rising at Reynolds numbers, Re less than 0.1 and the mobility of free PP11 surface by measuring the deceleration kinetics of the small bubble toward the interface. Induction or film drainage times of a bubble at the mobile PP11-air surface were found to be more than two orders of magnitude shorter compared to the case of bubble and an immobile PP11-water interface. A theoretical model is used to illustrate the effect of hydrodynamics and interfacial mobility on the induction time or film drainage time. The results of this study are expected to stimulate the development of a comprehensive theoretical model for coalescence dynamics between two fully or partially mobile fluid interfaces.

  17. Automatic Generation of User Interface Layouts for Alternative Screen Orientations

    OpenAIRE

    Zeidler , Clemens; Weber , Gerald; Stuerzlinger , Wolfgang; Lutteroth , Christof

    2017-01-01

    Part 1: Adaptive Design and Mobile Applications; International audience; Creating multiple layout alternatives for graphical user interfaces to accommodate different screen orientations for mobile devices is labor intensive. Here, we investigate how such layout alternatives can be generated automatically from an initial layout. Providing good layout alternatives can inspire developers in their design work and support them to create adaptive layouts. We performed an analysis of layout alternat...

  18. 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.

  19. 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.

  20. DYNAMICS OF POLYMERS AT INTERFACES; FINAL

    International Nuclear Information System (INIS)

    SMITH, G.S.; MAJEWSKI, J.

    1999-01-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project addresses fundamental questions concerning the behavior of polymers at interfaces: (1) What processes control the formation of an adsorbed layer on a clean surface? (2) What processes control the displacement of preadsorbed polymers? (3) Can one accurately predict the structure of polymer layers? To answer these questions, using neutron reflectivity, we have studied adsorbed layers of the polymer poly(methyl methacrylate) (PMMA) onto a quartz substrate. The polymer density profiles were derived from the neutron reflectivity data. We have shown that dry films exhibit behavior predicted by mean-field theory in that the equilibrated layer thickness scales with the molecular weight of the polymer. Also, we find that the profiles of the polymers in solution qualitatively agree with those predicted by reflected random walk (RRW) theories, yet the profiles are not in quantitative agreement

  1. Self-organization in interface dynamics and urban development

    Directory of Open Access Journals (Sweden)

    Ehud Meron

    1999-01-01

    Full Text Available The view of the urban environment as an extended nonlinear system introduces new concepts, motivates new questions, and suggests new methodologies in the study of urban dynamics. A review of recent results on interface dynamics in nonequilibrium physical systems is presented, and possible implications on the urban environment are discussed. It is suggested that the growth modes of specific urban zones (e.g. residential, commercial, or industrial and the factors affecting them can be studied using mathematical models that capture two generic interface instabilities.

  2. Surfactant Effect on the Average Flow Generation Near Curved Interface

    Science.gov (United States)

    Klimenko, Lyudmila; Lyubimov, Dmitry

    2018-02-01

    The present work is devoted to the average flow generation near curved interface with a surfactant adsorbed on the surface layer. The investigation was carried out for a liquid drop embedded in a viscous liquid with a different density. The liquid flows inside and outside the drop are generated by small amplitude and high frequency vibrations. Surfactant exchange between the drop surface and the surrounding liquid is limited by the process of adsorption-desorption. It was assumed that the surfactant is soluble in the surrounding liquid, but not soluble in the liquid drop. Surrounding liquid and the liquid in the drop are considered incompressible. Normal and shear viscous stresses balance at the interface is performed under the condition that the film thickness of the adsorbed surfactant is negligible. The problem is solved under assumption that the shape of the drop in the presence of adsorbed surfactant remains spherical symmetry. The effective boundary conditions for the tangential velocity jump and shear stress jump, describing the above generation have been obtained by matched asymptotic expansions method. The conditions under which the drop surface can be considered as a quasi-solid are determined. It is shown that in the case of the significant effect of surfactant on the surface tension, the dominant mechanism for the generation is the Schlichting mechanisms under vibrations.

  3. 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.

  4. Self-organization in interface dynamics and urban development

    OpenAIRE

    Meron, Ehud

    1999-01-01

    The view of the urban environment as an extended nonlinear system introduces new concepts, motivates new questions, and suggests new methodologies in the study of urban dynamics. A review of recent results on interface dynamics in nonequilibrium physical systems is presented, and possible implications on the urban environment are discussed. It is suggested that the growth modes of specific urban zones (e.g. residential, commercial, or industrial) and the factors affecting them can be studied ...

  5. 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...

  6. 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

  7. 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.

  8. Sum-Frequency Generation from Chiral Media and Interfaces

    International Nuclear Information System (INIS)

    Ji, Na

    2006-01-01

    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

  9. 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

  10. Quantumness-generating capability of quantum dynamics

    Science.gov (United States)

    Li, Nan; Luo, Shunlong; Mao, Yuanyuan

    2018-04-01

    We study quantumness-generating capability of quantum dynamics, where quantumness refers to the noncommutativity between the initial state and the evolving state. In terms of the commutator of the square roots of the initial state and the evolving state, we define a measure to quantify the quantumness-generating capability of quantum dynamics with respect to initial states. Quantumness-generating capability is absent in classical dynamics and hence is a fundamental characteristic of quantum dynamics. For qubit systems, we present an analytical form for this measure, by virtue of which we analyze several prototypical dynamics such as unitary dynamics, phase damping dynamics, amplitude damping dynamics, and random unitary dynamics (Pauli channels). Necessary and sufficient conditions for the monotonicity of quantumness-generating capability are also identified. Finally, we compare these conditions for the monotonicity of quantumness-generating capability with those for various Markovianities and illustrate that quantumness-generating capability and quantum Markovianity are closely related, although they capture different aspects of quantum dynamics.

  11. Optimized controllers for enhancing dynamic performance of PV interface system

    Directory of Open Access Journals (Sweden)

    Mahmoud A. Attia

    2018-05-01

    Full Text Available The dynamic performance of PV interface system can be improved by optimizing the gains of the Proportional–Integral (PI controller. In this work, gravitational search algorithm and harmony search algorithm are utilized to optimal tuning of PI controller gains. Performance comparison between the PV system with optimized PI gains utilizing different techniques are carried out. Finally, the dynamic behavior of the system is studied under hypothetical sudden variations in irradiance. The examination of the proposed techniques for optimal tuning of PI gains is conducted using MATLAB/SIMULINK software package. The main contribution of this work is investigating the dynamic performance of PV interfacing system with application of gravitational search algorithm and harmony search algorithm for optimal PI parameters tuning. Keywords: Photovoltaic power systems, Gravitational search algorithm, Harmony search algorithm, Genetic algorithm, Artificial intelligence

  12. Automated processing of data generated by molecular dynamics

    International Nuclear Information System (INIS)

    Lobato Hoyos, Ivan; Rojas Tapia, Justo; Instituto Peruano de Energia Nuclear, Lima

    2008-01-01

    A new integrated tool for automated processing of data generated by molecular dynamics packages and programs have been developed. The program allows to calculate important quantities such as pair correlation function, the analysis of common neighbors, counting nanoparticles and their size distribution, conversion of output files between different formats. The work explains in detail the modules of the tool, the interface between them. The uses of program are illustrated in application examples in the calculation of various properties of silver nanoparticles. (author)

  13. Truly random dynamics generated by autonomous dynamical systems

    Science.gov (United States)

    González, J. A.; Reyes, L. I.

    2001-09-01

    We investigate explicit functions that can produce truly random numbers. We use the analytical properties of the explicit functions to show that a certain class of autonomous dynamical systems can generate random dynamics. This dynamics presents fundamental differences with the known chaotic systems. We present real physical systems that can produce this kind of random time-series. Some applications are discussed.

  14. Surface- and interface-engineered heterostructures for solar hydrogen generation

    Science.gov (United States)

    Chen, Xiangyan; Li, Yanrui; Shen, Shaohua

    2018-04-01

    Photoelectrochemical (PEC) water splitting based on semiconductor photoelectrodes provides a promising platform for reducing environmental pollution and solving the energy crisis by developing clean, sustainable and environmentally friendly hydrogen energy. In this context, metal oxides with their advantages including low cost, good chemical stability and environmental friendliness, have attracted extensive attention among the investigated candidates. However, the large bandgap, poor charge transfer ability and high charge recombination rate limit the PEC performance of metal oxides as photoelectrodes. To solve this limitation, many approaches toward enhanced PEC water splitting performance, which focus on surface and interface engineering, have been presented. In this topical review, we concentrate on the heterostructure design of some typical metal oxides with narrow bandgaps (e.g. Fe2O3, WO3, BiVO4 and Cu2O) as photoelectrodes. An overview of the surface- and interface-engineered heterostructures, including semiconductor heterojunctions, surface protection, surface passivation and cocatalyst decoration, will be given to introduce the recent advances in metal oxide heterostructures for PEC water splitting. This article aims to provide fundamental references and principles for designing metal oxide heterostructures with high activity and stability as photoelectrodes for PEC solar hydrogen generation.

  15. Dynamic modelling of nuclear steam generators

    International Nuclear Information System (INIS)

    Kerlin, T.W.; Katz, E.M.; Freels, J.; Thakkar, J.

    1980-01-01

    Moving boundary, nodal models with dynamic energy balances, dynamic mass balances, quasi-static momentum balances, and an equivalent single channel approach have been developed for steam generators used in nuclear power plants. The model for the U-tube recirculation type steam generator is described and comparisons are made of responses from models of different complexity; non-linear versus linear, high-order versus low order, detailed modeling of the control system versus a simple control assumption. The results of dynamic tests on nuclear power systems show that when this steam generator model is included in a system simulation there is good agreement with actual plant performance. (author)

  16. Generator dynamics in aeroelastic analysis and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, T.J.; Hansen, M.H.; Iov, F.

    2003-05-01

    This report contains a description of a dynamic model for a doubly-fed induction generator implemented in the aeroelastic code HAWC. The model has physical input parameters (resistance, reactance etc.) and input variables (stator and rotor voltage and rotor speed). The model can be used to simulate the generator torque as well as the rotor and stator currents, active and reactive power. 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 model from the slow variations and deduce a reduced order expression for the slow part. Dynamic effects of the first order terms in the model as well as the influence on drive train eigenfrequencies and damping has been investigated. Load response during time simulation of wind turbine response have been compared to simulations with a linear static generator model originally implemented i HAWC. A 2 MW turbine has been modelled in the aeroelastic code HAWC. When using the new dynamic generator model there is an interesting coupling between the generator dynamics and a global turbine vibration mode at 4.5 Hz, which only occurs when a dynamic formulation of the generator equations is applied. This frequency can especially be seen in the electrical power of the generator and the rotational speed of the generator, but also as torque variations in the drive train. (au)

  17. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

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

    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.

  18. 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.

  19. 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...

  20. Molecular dynamics simulations of liquid crystals at interfaces

    International Nuclear Information System (INIS)

    Shield, Mark

    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 molecules present. The perpendicular anchoring imposed by the free volume interface and the solid interface for the thin films on the solid substrates resulted in some evidence for the liquid crystal director undergoing a continual rotation at low temperatures and a definite discontinuous change at higher temperatures. The liquid crystal alignment imparted by these substrates was found to depend upon the topography of the surface and not the direction of the polymer chains in the substrate. The liquid crystal was found to order via an epitaxy-like mechanism. The perpendicular anchoring results in a drop in the order - disorder transition temperature for the molecules in the region between the homeotropic layer at the free volume interface and the planar layers at the solid interface. An increase in the size of this region does not alter the transition temperature. The shape of the liquid crystal molecules is dependent upon the degree of order and thus the nematic

  1. Impact of Converter Interfaced Generation and Load on Grid Performance

    Science.gov (United States)

    Ramasubramanian, Deepak

    Alternate sources of energy such as wind, solar photovoltaic and fuel cells are coupled to the power grid with the help of solid state converters. Continued deregulation of the power sector coupled with favorable government incentives has resulted in the rapid growth of renewable energy sources connected to the distribution system at a voltage level of 34.5kV or below. Of late, many utilities are also investing in these alternate sources of energy with the point of interconnection with the power grid being at the transmission level. These converter interfaced generation along with their associated control have the ability to provide the advantage of fast control of frequency, voltage, active, and reactive power. However, their ability to provide stability in a large system is yet to be investigated in detail. This is the primary objective of this research. In the future, along with an increase in the percentage of converter interfaced renewable energy sources connected to the transmission network, there exists a possibility of even connecting synchronous machines to the grid through converters. Thus, all sources of energy can be expected to be coupled to the grid through converters. The control and operation of such a grid will be unlike anything that has been encountered till now. In this dissertation, the operation and behavior of such a grid will be investigated. The first step in such an analysis will be to build an accurate and simple mathematical model to represent the corresponding components in commercial software. Once this bridge has been crossed, conventional machines will be replaced with their solid state interfaced counterparts in a phased manner. At each stage, attention will be devoted to the control of these sources and also on the stability performance of the large power system. This dissertation addresses various concerns regarding the control and operation of a futuristic power grid. In addition, this dissertation also aims to address the issue

  2. 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.

  3. 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.

  4. Detecting order and lateral pressure at biomimetic interfaces using a mechanosensitive second-harmonic-generation probe.

    Science.gov (United States)

    Licari, Giuseppe; Beckwith, Joseph S; Soleimanpour, Saeideh; Matile, Stefan; Vauthey, Eric

    2018-04-04

    A planarizable push-pull molecular probe with mechanosensitive properties was investigated at several biomimetic interfaces, consisting of different phospholipid monolayers located between dodecane and an aqueous buffer solution, using the interface-specific surface-second-harmonic-generation (SSHG) technique. Whereas the SSHG spectra recorded at liquid-disordered interfaces were similar to the absorption spectra in bulk solutions, those measured at liquid-ordered phases exhibited a remarkable shift towards lower energies to an extent depending on the surface pressure of the phospholipid monolayer. On the basis of quantum-chemical calculations, this effect was accounted for by the planarization of the mechanosensitive probe. Polarization-resolved SSHG measurements revealed that the average orientation of the probe at the interface is an even more sensitive reporter of lateral pressure and order than the spectral shape. Additionally, time-resolved SSHG measurements pointed to slower dynamics upon intercalation inside the phospholipid monolayer, most likely due to the more constrained environment. This study demonstrates that the concept of mechanosensitive optical probes can be further exploited when combined with a surface-selective nonlinear optical technique.

  5. Integration of an open interface PC scene generator using COTS DVI converter hardware

    Science.gov (United States)

    Nordland, Todd; Lyles, Patrick; Schultz, Bret

    2006-05-01

    Commercial-Off-The-Shelf (COTS) personal computer (PC) hardware is increasingly capable of computing high dynamic range (HDR) scenes for military sensor testing at high frame rates. New electro-optical and infrared (EO/IR) scene projectors feature electrical interfaces that can accept the DVI output of these PC systems. However, military Hardware-in-the-loop (HWIL) facilities such as those at the US Army Aviation and Missile Research Development and Engineering Center (AMRDEC) utilize a sizeable inventory of existing projection systems that were designed to use the Silicon Graphics Incorporated (SGI) digital video port (DVP, also known as DVP2 or DD02) interface. To mate the new DVI-based scene generation systems to these legacy projection systems, CG2 Inc., a Quantum3D Company (CG2), has developed a DVI-to-DVP converter called Delta DVP. This device takes progressive scan DVI input, converts it to digital parallel data, and combines and routes color components to derive a 16-bit wide luminance channel replicated on a DVP output interface. The HWIL Functional Area of AMRDEC has developed a suite of modular software to perform deterministic real-time, wave band-specific rendering of sensor scenes, leveraging the features of commodity graphics hardware and open source software. Together, these technologies enable sensor simulation and test facilities to integrate scene generation and projection components with diverse pedigrees.

  6. StarTrax --- The Next Generation User Interface

    Science.gov (United States)

    Richmond, Alan; White, Nick

    StarTrax is a software package to be distributed to end users for installation on their local computing infrastructure. It will provide access to many services of the HEASARC, i.e. bulletins, catalogs, proposal and analysis tools, initially for the ROSAT MIPS (Mission Information and Planning System), later for the Next Generation Browse. A user activating the GUI will reach all HEASARC capabilities through a uniform view of the system, independent of the local computing environment and of the networking method of accessing StarTrax. Use it if you prefer the point-and-click metaphor of modern GUI technology, to the classical command-line interfaces (CLI). Notable strengths include: easy to use; excellent portability; very robust server support; feedback button on every dialog; painstakingly crafted User Guide. It is designed to support a large number of input devices including terminals, workstations and personal computers. XVT's Portability Toolkit is used to build the GUI in C/C++ to run on: OSF/Motif (UNIX or VMS), OPEN LOOK (UNIX), or Macintosh, or MS-Windows (DOS), or character systems.

  7. 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

  8. Structure and Dynamics of Interfaces: Drops and Films

    Science.gov (United States)

    Mann, J. Adin, Jr.; Mann, Elizabeth K.; Meyer, William V.; Neumann, A. Wilhelm; Tavana, Hossein

    2015-01-01

    We aim to acquire measurements of the structure and dynamics of certain liquid-fluid interfaces using an ensemble of techniques in collaboration: (1) Total internal reflection (TIR) Surface light scattering spectroscopy (SLSS), (2) Brewster angle microscopy (BAM), and (3) Drop-shape analysis. SLSS and BAM can be done on a shared interfacial footprint. Results using a 50-50 mixture of pentane-isohexane, which extends the range of NASA's Confined Vapor Bubble (CVB) experiment, yield surface tension results that differ from the expected Langmuir Fit. These results were confirmed using both the SLSS and drop-shape analysis approaches.

  9. Dynamic User Interfaces for Service Oriented Architectures in Healthcare.

    Science.gov (United States)

    Schweitzer, Marco; Hoerbst, Alexander

    2016-01-01

    Electronic Health Records (EHRs) play a crucial role in healthcare today. Considering a data-centric view, EHRs are very advanced as they provide and share healthcare data in a cross-institutional and patient-centered way adhering to high syntactic and semantic interoperability. However, the EHR functionalities available for the end users are rare and hence often limited to basic document query functions. Future EHR use necessitates the ability to let the users define their needed data according to a certain situation and how this data should be processed. Workflow and semantic modelling approaches as well as Web services provide means to fulfil such a goal. This thesis develops concepts for dynamic interfaces between EHR end users and a service oriented eHealth infrastructure, which allow the users to design their flexible EHR needs, modeled in a dynamic and formal way. These are used to discover, compose and execute the right Semantic Web services.

  10. Moving interface problems and applications in fluid dynamics

    CERN Document Server

    Khoo, Boo Cheong; Lin, Ping

    2008-01-01

    This volume is a collection of research papers presented at the program on Moving Interface Problems and Applications in Fluid Dynamics, which was held between January 8 and March 31, 2007 at the Institute for Mathematical Sciences (IMS) of the National University of Singapore. The topics discussed include modeling and simulations of biological flow coupled to deformable tissue/elastic structure, shock wave and bubble dynamics and various applications including biological treatments with experimental verification, multi-medium flow or multi-phase flow and various applications including cavitation/supercavitation, detonation problems, Newtonian and non-Newtonian fluid, and many other areas. Readers can benefit from some recent research results in these areas.

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

    International Nuclear Information System (INIS)

    Geng Weihua; Wei, G.W.

    2011-01-01

    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.

  12. 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.

  13. MPLM On-Orbit Interface Dynamic Flexibility Modal Test

    Science.gov (United States)

    Bookout, Paul S.; Rodriguez, Pedro I.; Tinson, Ian; Fleming, Paolo

    2001-01-01

    Now that the International Space Station (ISS) is being constructed, payload developers have to not only verify the Shuttle-to-payload interface, but also the interfaces their payload will have with the ISS. The Multi Purpose Logistic Module (MPLM) being designed and built by Alenia Spazio in Torino, Italy is one such payload. The MPLM is the primary carrier for the ISS Payload Racks, Re-supply Stowage Racks, and the Resupply Stowage Platforms to re-supply the ISS with food, water, experiments, maintenance equipment and etc. During the development of the MPLM there was no requirement for verification of the on-orbit interfaces with the ISS. When this oversight was discovered, all the dynamic test stands had already been disassembled. A method was needed that would not require an extensive testing stand and could be completed in a short amount of time. The residual flexibility testing technique was chosen. The residual flexibility modal testing method consists of measuring the free-free natural frequencies and mode shapes along with the interface frequency response functions (FRF's). Analytically, the residual flexibility method has been investigated in detail by, MacNeal, Martinez, Carne, and Miller, and Rubin, but has not been implemented extensively for model correlation due to difficulties in data acquisition. In recent years improvement of data acquisition equipment has made possible the implementation of the residual flexibility method as in Admire, Tinker, and Ivey, and Klosterman and Lemon. The residual flexibility modal testing technique is applicable to a structure with distinct points (DOF) of contact with its environment, such as the MPLM-to-Station interface through the Common Berthing Mechanism (CBM). The CBM is bolted to a flange on the forward cone of the MPLM. During the fixed base test (to verify Shuttle interfaces) some data was gathered on the forward cone panels. Even though there was some data on the forward cones, an additional modal test was

  14. 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.

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

    Science.gov (United States)

    Ngah Demon, Siti Zulaikha; Miyauchi, Yoshihiro; Mizutani, Goro; Matsushima, Toshinori; Murata, Hideyuki

    2014-08-01

    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, ϕinterface with respect to the phase of SHG of bare substrate ITO was 160°, while the interface of ITO/CuPc had a phase of 140°.

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

    African Journals Online (AJOL)

    PROF. O. E. OSUAGWU

    2013-09-01

    Sep 1, 2013 ... rudiments of user interface in application development may be a diffults task and time consuming, but there ... screen. Such interface is described as menu- driven. (3) Graphical user interface (GUI): user .... using green colour.

  17. 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); Nagabandi, Nirup [Texas A& M University; Oh, Jun K. [Texas A& M University; Akbulut, Mustafa [Texas A& M University; Yegin, Cengiz [Texas A& M University

    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

  18. Metallic Nanocomposites as Next-Generation Thermal Interface Materials

    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); Nagabandi, Nirup [Texas A& M University; Oh, Jun Kyun [Texas A& M University; Akbulut, Mustafa [Texas A& M University; Yegin, Cengiz [Texas A& M University

    2017-07-27

    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

  19. 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...... of the first order terms in the model as well as the influence on drive train eigenfrequencies and damping has been investigated. Load response during timesimulation of wind turbine response have been compared to simulations with a traditional static generator model based entirely on the slip angle. A 2 MW...

  20. 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...

  1. Dynamic models for distributed generation resources

    Energy Technology Data Exchange (ETDEWEB)

    Morched, A.S. [BPR Energie, Sherbrooke, PQ (Canada)

    2010-07-01

    Distributed resources can impact the performance of host power systems during both normal and abnormal system conditions. This PowerPoint presentation discussed the use of dynamic models for identifying potential interaction problems between interconnected systems. The models were designed to simulate steady state behaviour as well as transient responses to system disturbances. The distributed generators included directly coupled and electronically coupled generators. The directly coupled generator was driven by wind turbines. Simplified models of grid-side inverters, electronically coupled wind generators and doubly-fed induction generators (DFIGs) were presented. The responses of DFIGs to wind variations were evaluated. Synchronous machine and electronically coupled generator responses were compared. The system model components included load models, generators, protection systems, and system equivalents. Frequency responses to islanding events were reviewed. The study demonstrated that accurate simulations are needed to predict the impact of distributed generation resources on the performance of host systems. Advances in distributed generation technology have outpaced the development of models needed for integration studies. tabs., figs.

  2. Conformational dynamics of amyloid proteins at the aqueous interface

    Science.gov (United States)

    Armbruster, Matthew; Horst, Nathan; Aoki, Brendy; Malik, Saad; Soto, Patricia

    2013-03-01

    Amyloid proteins is a class of proteins that exhibit distinct monomeric and oligomeric conformational states hallmark of deleterious neurological diseases for which there are not yet cures. Our goal is to examine the extent of which the aqueous/membrane interface modulates the folding energy landscape of amyloid proteins. To this end, we probe the dynamic conformational ensemble of amyloids (monomer prion protein and Alzheimer's Ab protofilaments) interacting with model bilayers. We will present the results of our coarse grain molecular modeling study in terms of the existence of preferential binding spots of the amyloid to the bilayer and the response of the bilayer to the interaction with the amyloid. NSF Nebraska EPSCoR First Award

  3. 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.

  4. Considerations and Optimization of Time-Resolved PIV Measurements near Complex Wind-Generated Air-Water Wave Interface

    Science.gov (United States)

    Stegmeir, Matthew; Markfort, Corey

    2017-11-01

    Time Resolved PIV measurements are applied on both sides of air-water interface in order to study the coupling between air and fluid motion. The multi-scale and 3-dimensional nature of the wave structure poses several unique considerations to generate optimal-quality data very near the fluid interface. High resolution and dynamic range in space and time are required to resolve relevant flow scales along a complex and ever-changing interface. Characterizing the two-way coupling across the air-water interface provide unique challenges for optical measurement techniques. Approaches to obtain near-boundary measurement on both sides of interface are discussed, including optimal flow seeding procedures, illumination, data analysis, and interface tracking. Techniques are applied to the IIHR Boundary-Layer Wind-Wave Tunnel and example results presented for both sides of the interface. The facility combines a 30m long recirculating water channel with an open-return boundary layer wind tunnel, allowing for the study of boundary layer turbulence interacting with a wind-driven wave field.

  5. Origin of interface states and oxide charges generated by ionizing radiation

    International Nuclear Information System (INIS)

    Sah, C.T.

    1976-01-01

    The randomly located trivalent silicon atoms are shown to account for the thermally generated interface states at the SiO 2 -Si interface. The interface state density is greatly reduced in water containing ambients at low temperatures (450 0 C) by forming trivalent silicon hydroxide bonds. Interface states are regenerated when the /triple bond/Si-OH bonds are broken by ionizing radiation and the OH ions are drifted away. In the bulk of the oxide film, the trivalent silicon and the interstitial oxygen donor centers are shown to be responsible for the heat and radiation generated positive space charge build-up (oxide charge) in thermally grown silicon oxide

  6. Dye-sensitized solar cells: Atomic scale investigation of interface structure and dynamics

    International Nuclear Information System (INIS)

    Ma Wei; Zhang Fan; Meng Sheng

    2014-01-01

    Recent progress in dye-sensitized solar cells (DSC) research is reviewed, focusing on atomic-scale investigations of the interface electronic structures and dynamical processes, including the structure of dye adsorption onto TiO 2 , ultrafast electron injection, hot-electron injection, multiple-exciton generation, and electron—hole recombination. Advanced experimental techniques and theoretical approaches are briefly summarized, and then progressive achievements in photovoltaic device optimization based on insights from atomic scale investigations are introduced. Finally, some challenges and opportunities for further improvement of dye solar cells are presented. (invited review — international conference on nanoscience and technology, china 2013)

  7. Specific interface area in a thin layer system of two immiscible liquids with vapour generation at the contact interface

    Science.gov (United States)

    Pimenova, Anastasiya V.; Gazdaliev, Ilias M.; Goldobin, Denis S.

    2017-06-01

    For well-stirred multiphase fluid systems the mean interface area per unit volume, or “specific interface area” SV, is a significant characteristic of the system state. In particular, it is important for the dynamics of systems of immiscible liquids experiencing interfacial boiling. We estimate the value of parameter SV as a function of the heat influx {\\dot{Q}}V to the system or the average system overheat above the interfacial boiling point. The derived results can be reformulated for the case of an endothermic chemical reaction between two liquid reagents with the gaseous form of one of the reaction products. The final results are restricted to the case of thin layers, where the potential gravitational energy of bubbles leaving the contact interface is small compared to their surface tension energy.

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

    OpenAIRE

    Ngah Demon, Siti Zulaikha; Miyauchi, Yoshihiro; Mizutani, Goro; Matsushima, Toshinori; Murata, Hideyuki

    2014-01-01

    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_ with respect to the phase of SHG of bare substrate ITO was 160°, while the interface of ITO/CuPc had a phase of 140°.

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

    Science.gov (United States)

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

    2004-10-01

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

  11. New generation of 3D desktop computer interfaces

    Science.gov (United States)

    Skerjanc, Robert; Pastoor, Siegmund

    1997-05-01

    Today's computer interfaces use 2-D displays showing windows, icons and menus and support mouse interactions for handling programs and data files. The interface metaphor is that of a writing desk with (partly) overlapping sheets of documents placed on its top. Recent advances in the development of 3-D display technology give the opportunity to take the interface concept a radical stage further by breaking the design limits of the desktop metaphor. The major advantage of the envisioned 'application space' is, that it offers an additional, immediately perceptible dimension to clearly and constantly visualize the structure and current state of interrelations between documents, videos, application programs and networked systems. In this context, we describe the development of a visual operating system (VOS). Under VOS, applications appear as objects in 3-D space. Users can (graphically connect selected objects to enable communication between the respective applications. VOS includes a general concept of visual and object oriented programming for tasks ranging from, e.g., low-level programming up to high-level application configuration. In order to enable practical operation in an office or at home for many hours, the system should be very comfortable to use. Since typical 3-D equipment used, e.g., in virtual-reality applications (head-mounted displays, data gloves) is rather cumbersome and straining, we suggest to use off-head displays and contact-free interaction techniques. In this article, we introduce an autostereoscopic 3-D display and connected video based interaction techniques which allow viewpoint-depending imaging (by head tracking) and visually controlled modification of data objects and links (by gaze tracking, e.g., to pick, 3-D objects just by looking at them).

  12. Sum frequency generation spectroscopy of tetraalkylphosphonium ionic liquids at the air-liquid interface

    Science.gov (United States)

    Peñalber-Johnstone, Chariz; Adamová, Gabriela; Plechkova, Natalia V.; Bahrami, Maryam; Ghaed-Sharaf, Tahereh; Ghatee, Mohammad Hadi; Seddon, Kenneth R.; Baldelli, Steven

    2018-05-01

    Sum frequency generation (SFG) spectroscopy is a nonlinear vibrational spectroscopic technique used in the study of interfaces, due to its unique ability to distinguish surface molecules that have preferential ordering compared to the isotropic bulk. Here, a series of alkyltrioctylphosphonium chloride ionic liquids, systematically varied by cation structure, were characterized at the air-liquid interface by SFG. The effect on surface structure resulting from molecular variation (i.e., addition of cyano- and methoxy-functional groups) of the cation alkyl chain was investigated. SFG spectra in the C—H stretching region (2750-3100 cm-1) for [P8 8 8 n][Cl], where n = 4, 5, 8, 10, 12, or 14, showed characteristic changes as the alkyl chain length was increased. Spectral profiles for n = 4, 5, 8, or 10 appeared similar; however, when the fourth alkyl chain was sufficiently long (as in the case of n = 12 or n = 14), abrupt changes occurred in the spectra. Molecular dynamics (MD) simulation of a slab of each ionic liquid (with n = 8, 10, or 12) confirmed gauche defects, with enhancement for the long alkyl chain and an abrupt increase of gauche occurrence from n = 8 to n = 10. A comparison of the tilt angle distribution from the simulation and the SFG analysis show a broad distribution of angles. Using experimental SFG spectra in conjunction with MD simulations, a comprehensive molecular picture at the surface of this unique class of liquids is presented.

  13. Grid-Forming-Mode Operation of Boost-Power-Stage Converter in PV-Generator-Interfacing Applications

    Directory of Open Access Journals (Sweden)

    Jukka Viinamäki

    2017-07-01

    Full Text Available The application of constant power control and inclusion of energy storage in grid-connected photovoltaic (PV energy systems may increase the use of two-stage system structures composed of DC–DC-converter-interfaced PV generator and grid-connected inverter connected in cascade. A typical PV-generator-interfacing DC–DC converter is a boost-power-stage converter. The renewable energy system may operate in three different operation modes—grid-forming, grid-feeding, and grid-supporting modes. In the last two operation modes, the outmost feedback loops are taken from the input terminal of the associated power electronic converters, which usually does not pose stability problems in terms of their input sources. In the grid-forming operation mode, the outmost feedback loops have to be connected to the output terminal of the associated power electronic converters, and hence the input terminal will behave as a negative incremental resistor at low frequencies. This property will limit the operation of the PV interfacing converter in either the constant voltage or constant current region of the PV generator for ensuring stable operation. The boost-power-stage converter can be applied as a voltage or current-fed converter limiting the stable operation region accordingly. The investigations of this paper show explicitly that only the voltage-fed mode would provide feasible dynamic and stability properties as a viable interfacing converter.

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

    International Nuclear Information System (INIS)

    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

  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. SLAM, a Mathematica interface for SUSY spectrum generators

    International Nuclear Information System (INIS)

    Marquard, Peter; Zerf, Nikolai

    2013-09-01

    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 m h 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.

  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. 78 FR 58449 - Generator Requirements at the Transmission Interface

    Science.gov (United States)

    2013-09-24

    ...\\ Mandatory Reliability Standards for the Bulk-Power System, Order No. 693, FERC Stats. & Regs. ] 31,242 (2007... and responsibilities in the area of bulk electric system reliability for both generators and their... the North American Electric Reliability Corporation (NERC), the Commission certified Electric...

  19. 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

  20. Next Generation Carbon-Nitrogen Dynamics Model

    Science.gov (United States)

    Xu, C.; Fisher, R. A.; Vrugt, J. A.; Wullschleger, S. D.; McDowell, N. G.

    2012-12-01

    Nitrogen is a key regulator of vegetation dynamics, soil carbon release, and terrestrial carbon cycles. Thus, to assess energy impacts on the global carbon cycle and future climates, it is critical that we have a mechanism-based and data-calibrated nitrogen model that simulates nitrogen limitation upon both above and belowground carbon dynamics. In this study, we developed a next generation nitrogen-carbon dynamic model within the NCAR Community Earth System Model (CESM). This next generation nitrogen-carbon dynamic model utilized 1) a mechanistic model of nitrogen limitation on photosynthesis with nitrogen trade-offs among light absorption, electron transport, carboxylation, respiration and storage; 2) an optimal leaf nitrogen model that links soil nitrogen availability and leaf nitrogen content; and 3) an ecosystem demography (ED) model that simulates the growth and light competition of tree cohorts and is currently coupled to CLM. Our three test cases with changes in CO2 concentration, growing temperature and radiation demonstrate the model's ability to predict the impact of altered environmental conditions on nitrogen allocations. Currently, we are testing the model against different datasets including soil fertilization and Free Air CO2 enrichment (FACE) experiments across different forest types. We expect that our calibrated model will considerably improve our understanding and predictability of vegetation-climate interactions.itrogen allocation model evaluations. The figure shows the scatter plots of predicted and measured Vc,max and Jmax scaled to 25 oC (i.e.,Vc,max25 and Jmax25) at elevated CO2 (570 ppm, test case one), reduced radiation in canopy (0.1-0.9 of the radiation at the top of canopy, test case two) and reduced growing temperature (15oC, test case three). The model is first calibrated using control data under ambient CO2 (370 ppm), radiation at the top of the canopy (621 μmol photon/m2/s), the normal growing temperature (30oC). The fitted model

  1. Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations

    International Nuclear Information System (INIS)

    Monk, J; Mendelev, M I; Yang, Y; Asta, M; Hoyt, J J; Sun, D Y

    2010-01-01

    The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations of crystallization can lead to significant underestimations of the interface mobility. In this work we examine the heat flow problem in detail for an embedded atom description of pure Ni and offer strategies to obtain an accurate value of the kinetic coefficient, μ. For free-solidification simulations in which the entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm a non-uniform temperature profile is observed and a peak in the temperature is found at the interface position. It is shown that if the actual interface temperature, rather than the thermostat set point temperature, is used to compute the kinetic coefficient then μ is approximately a factor of 2 larger than previous estimates. In addition, we introduce a layered thermostat method in which several sub-regions, aligned normal to the crystallization direction, are indepently thermostated to a desired undercooling. We show that as the number of thermostats increases (i.e., as the width of each independently thermostated layer decreases) the kinetic coefficient converges to a value consistent with that obtained using a single thermostat and the calculated interface temperature. Also, the kinetic coefficient was determined from an analysis of the equilibrium fluctuations of the solid–liquid interface position. We demonstrate that the kinetic coefficient obtained from the relaxation times of the fluctuation spectrum is equivalent to the two values obtained from free-solidification simulations provided a simple correction is made for the contribution of heat flow controlled interface motion. Finally, a one-dimensional phase field model that captures the effect of thermostats has been developed. The mesoscale model reproduces qualitatively the results from MD simulations and thus allows for an a priori estimate of the accuracy of a

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

    International Nuclear Information System (INIS)

    Ngah Demon, Siti Zulaikha; Miyauchi, Yoshihiro; Mizutani, Goro; Matsushima, Toshinori; Murata, Hideyuki

    2014-01-01

    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 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°

  3. 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°.

  4. 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.

  5. Molecular dynamic simulation of the atomic structure of aluminum solid–liquid interfaces

    International Nuclear Information System (INIS)

    Men, H; Fan, Z

    2014-01-01

    In this paper, molecular dynamic (MD) simulation was used to investigate the equilibrium atomic arrangement at aluminum solid–liquid (S/L) interfaces with {111}, {110} and {100} orientations. The simulation results reveal that the aluminum S/L interfaces are diffuse for all the orientations, and extend up to 7 atomic layers. Within the diffuse interfaces there exists substantial atomic ordering, which is manifested by atomic layering perpendicular to the interface and in-plane atomic ordering parallel to the interface. Atomic layering can be quantified by the atomic density profile (ρ(z)) while the in-plane atomic ordering can be described by the in-plane ordering parameter (S(z)). The detailed MD simulation suggests that atomic layering at the interface always occurs within 7 atomic layers independent of the interface orientation while the in-plane ordering is highly dependent on the interface orientations, with the {111} interface being less diffuse than the {100} and {110} interfaces. This study demonstrates clearly that the physical origin of the diffuse interface is atomic layering and in-plane atomic ordering at the S/L interfaces. It is suggested that the difference in atomic layering and in-plane ordering at the S/L interface with different orientations is responsible for the observed growth anisotropy. (papers)

  6. Generating Dynamic Persistence in the Time Domain

    Science.gov (United States)

    Guerrero, A.; Smith, L. A.; Smith, L. A.; Kaplan, D. T.

    2001-12-01

    Many dynamical systems present long-range correlations. Physically, these systems vary from biological to economical, including geological or urban systems. Important geophysical candidates for this type of behaviour include weather (or climate) and earthquake sequences. Persistence is characterised by slowly decaying correlation function; that, in theory, never dies out. The Persistence exponent reflects the degree of memory in the system and much effort has been expended creating and analysing methods that successfully estimate this parameter and model data that exhibits persistence. The most widely used methods for generating long correlated time series are not dynamical systems in the time domain, but instead are derived from a given spectral density. Little attention has been drawn to modelling persistence in the time domain. The time domain approach has the advantage that an observation at certain time can be calculated using previous observations which is particularly suitable when investigating the predictability of a long memory process. We will describe two of these methods in the time domain. One is a traditional approach using fractional ARIMA (autoregressive and moving average) models; the second uses a novel approach to extending a given series using random Fourier basis functions. The statistical quality of the two methods is compared, and they are contrasted with weather data which shows, reportedly, persistence. The suitability of this approach both for estimating predictability and for making predictions is discussed.

  7. Second Harmonic Generation characterization of SOI wafers: Impact of layer thickness and interface electric field

    Science.gov (United States)

    Damianos, D.; Vitrant, G.; Lei, M.; Changala, J.; Kaminski-Cachopo, A.; Blanc-Pelissier, D.; Cristoloveanu, S.; Ionica, I.

    2018-05-01

    In this work, we investigate Second Harmonic Generation (SHG) as a non-destructive characterization method for Silicon-On-Insulator (SOI) materials. For thick SOI stacks, the SHG signal is related to the thickness variations of the different layers. However, in thin SOI films, the comparison between measurements and optical modeling suggests a supplementary SHG contribution attributed to the electric fields at the SiO2/Si interfaces. The impact of the electric field at each interface of the SOI on the SHG is assessed. The SHG technique can be used to evaluate interfacial electric fields and consequently interface charge density in SOI materials.

  8. Dynamics of phospholipid monolayers on polarised liquid-liquid interfaces

    Czech Academy of Sciences Publication Activity Database

    Samec, Zdeněk; Trojánek, Antonín; Krtil, Petr

    2005-01-01

    Roč. 129, - (2005), s. 301-313 E-ISSN 1364-5498 R&D Projects: GA ČR(CZ) GA203/01/0946; GA MŠk(CZ) ME 502 Institutional research plan: CEZ:AV0Z40400503 Keywords : bar 1,2-dichloroethane interface * immisible electrolyte-solutions * air -water-interface Subject RIV: CG - Electrochemistry Impact factor: 3.811, year: 2004

  9. Microscopic dynamics of charge separation at the aqueous electrochemical interface.

    Science.gov (United States)

    Kattirtzi, John A; Limmer, David T; Willard, Adam P

    2017-12-19

    We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two different classes of ions: a simple alkali-halide pair, Na + I - , or classical ions, and the products of water autoionization, H 3 O + OH - , or water ions. We find that for both ion classes, the microscopic mechanism of charge separation, including water's collective role in the process, is conserved between the bulk liquid and the electrode interface. However, the thermodynamic and kinetic details of the process differ between these two environments in a way that depends on ion type. In the case of the classical ion pairs, a higher free-energy barrier to charge separation and a smaller flux over that barrier at the interface result in a rate of dissociation that is 40 times slower relative to the bulk. For water ions, a slightly higher free-energy barrier is offset by a higher flux over the barrier from longer lived hydrogen-bonding patterns at the interface, resulting in a rate of association that is similar both at and away from the interface. We find that these differences in rates and stabilities of charge separation are due to the altered ability of water to solvate and reorganize in the vicinity of the metal interface.

  10. 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...

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

    KAUST Repository

    Sprittles, J.E.; Shikhmurzaev, Y.D.

    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

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

    KAUST Repository

    Lardhi, Sheikha F.

    2013-01-01

    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

  13. A sensitive fluorescent probe for the polar solvation dynamics at protein-surfactant interfaces.

    Science.gov (United States)

    Singh, Priya; Choudhury, Susobhan; Singha, Subhankar; Jun, Yongwoong; Chakraborty, Sandipan; Sengupta, Jhimli; Das, Ranjan; Ahn, Kyo-Han; Pal, Samir Kumar

    2017-05-17

    Relaxation dynamics at the surface of biologically important macromolecules is important taking into account their functionality in molecular recognition. Over the years it has been shown that the solvation dynamics of a fluorescent probe at biomolecular surfaces and interfaces account for the relaxation dynamics of polar residues and associated water molecules. However, the sensitivity of the dynamics depends largely on the localization and exposure of the probe. For noncovalent fluorescent probes, localization at the region of interest in addition to surface exposure is an added challenge compared to the covalently attached probes at the biological interfaces. Here we have used a synthesized donor-acceptor type dipolar fluorophore, 6-acetyl-(2-((4-hydroxycyclohexyl)(methyl)amino)naphthalene) (ACYMAN), for the investigation of the solvation dynamics of a model protein-surfactant interface. A significant structural rearrangement of a model histone protein (H1) upon interaction with anionic surfactant sodium dodecyl sulphate (SDS) as revealed from the circular dichroism (CD) studies is nicely corroborated in the solvation dynamics of the probe at the interface. The polarization gated fluorescence anisotropy of the probe compared to that at the SDS micellar surface clearly reveals the localization of the probe at the protein-surfactant interface. We have also compared the sensitivity of ACYMAN with other solvation probes including coumarin 500 (C500) and 4-(dicyanomethylene)-2-methyl-6-(p-dimethylamino-styryl)-4H-pyran (DCM). In comparison to ACYMAN, both C500 and DCM fail to probe the interfacial solvation dynamics of a model protein-surfactant interface. While C500 is found to be delocalized from the protein-surfactant interface, DCM becomes destabilized upon the formation of the interface (protein-surfactant complex). The timescales obtained from this novel probe have also been compared with other femtosecond resolved studies and molecular dynamics simulations.

  14. Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

    OpenAIRE

    Sanwu Wang; Hongli Dang; Wenhua Xue; Darwin Shields; Xin Liu; Friederike C. Jentoft; Daniel E. Resasco

    2013-01-01

    The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurati...

  15. The impact of interface bonding efficiency on high-burnup spent nuclear fuel dynamic performance

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Hao, E-mail: jiangh@ornl.gov; Wang, Jy-An John; Wang, Hong

    2016-12-01

    Highlights: • To investigate the impact of interfacial bonding efficiency at pellet-pellet and pellet-clad interfaces of high-burnup (HBU) spent nuclear fuel (SNF) on its dynamic performance. • Flexural rigidity, EI = M/κ, estimated from FEA results were benchmarked with SNF dynamic experimental results, and used to evaluate interface bonding efficiency. • Interface bonding efficiency can significantly dictate the SNF system rigidity and the associated dynamic performance. • With consideration of interface bonding efficiency and fuel cracking, HBU SNF fuel property was estimated with SNF static and dynamic experimental data. - Abstract: Finite element analysis (FEA) was used to investigate the impact of interfacial bonding efficiency at pellet-pellet and pellet-clad interfaces of high-burnup (HBU) spent nuclear fuel (SNF) on system dynamic performance. Bending moments M were applied to FEA model to evaluate the system responses. From bending curvature, κ, flexural rigidity EI can be estimated as EI = M/κ. The FEA simulation results were benchmarked with experimental results from cyclic integrated reversal bending fatigue test (CIRFT) of HBR fuel rods. The consequence of interface debonding between fuel pellets and cladding is a redistribution of the loads carried by the fuel pellets to the clad, which results in a reduction in composite rod system flexural rigidity. Therefore, the interface bonding efficiency at the pellet-pellet and pellet-clad interfaces can significantly dictate the SNF system dynamic performance. With the consideration of interface bonding efficiency, the HBU SNF fuel property was estimated with CIRFT test data.

  16. 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.

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

    Science.gov (United States)

    Yang, Shunkun; Xu, Jiaqi; Man, Tianlong; Liu, Bin

    2014-01-01

    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. PMID:24892080

  18. 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 region...

  19. An intelligent environment for dynamic simulation program generation of nuclear reactor systems

    International Nuclear Information System (INIS)

    Ishizaka, Hiroaki; Gofuku, Akio; Yoshikawa, Hidekazu

    2004-01-01

    A graphical user interface system was developed for the two dynamic simulation systems based on modular programming methods: MSS and DSNP. The following works were made in conjunction with the system development: (1) conversion of the module libraries of both DSNP and MSS, (2) extension of DSNP- pre-compiler, (3) graphical interface for module integration, and (4) automatic converter of simple language descriptions for DSNP, where (1) and (2) were made on an engineering work station, while the rest (3) and (4), on Macintosh HyperCard. By using the graphical interface, a user can specify the structure of a simulation model, geometrical data, initial values of variables, etc. only by handling modules as icon on the pallet fields. The use of extended DSNP pre-compiler then generates the final product of dynamic simulation program automatically. The capability and effectiveness of the system was confirmed by a sample simulation of PWR SBLOCA transient in PORV stuck open event. (author)

  20. 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

  1. Susy Les Houches accord: Interfacing SUSY spectrum calculators, decay packages, and event generators

    International Nuclear Information System (INIS)

    Skands, P.; Allanach, B.C.; Baer, H.

    2003-11-01

    An accord specifying generic file structures for 1) supersymmetric model specifications and input parameters, 2) electroweak scale supersymmetric mass and coupling spectra, and 3) decay tables is defined, to provide a universal interface between spectrum calculation programs, decay packages, and high energy physics event generators. (orig.)

  2. 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.

  3. General framework for adsorption processes on dynamic interfaces

    International Nuclear Information System (INIS)

    Schmuck, Markus; Kalliadasis, Serafim

    2016-01-01

    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. (paper)

  4. Microscopic dynamics of charge separation at the aqueous electrochemical interface

    OpenAIRE

    Kattirtzi, John A.; Limmer, David T.; Willard, Adam P.

    2017-01-01

    We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two different classes of ions: a simple alkali-halide pair, Na$^+$I$^-$, or classical ions, and the products of water autoionization, H$_3$O$^+$OH$^-$, or water ions. We find that for both ion classes, the microscopic mechanism of charge separation, including water...

  5. Development of user interface to support automatic program generation of nuclear power plant analysis by module-based simulation system

    International Nuclear Information System (INIS)

    Yoshikawa, Hidekazu; Mizutani, Naoki; Nakaya, Ken-ichiro; Wakabayashi, Jiro

    1988-01-01

    Module-based Simulation System (MSS) has been developed to realize a new software work environment enabling versatile dynamic simulation of a complex nuclear power system flexibly. The MSS makes full use of modern software technology to replace a large fraction of human software works in complex, large-scale program development by computer automation. Fundamental methods utilized in MSS and developmental study on human interface system SESS-1 to help users in generating integrated simulation programs automatically are summarized as follows: (1) To enhance usability and 'communality' of program resources, the basic mathematical models of common usage in nuclear power plant analysis are programed as 'modules' and stored in a module library. The information on usage of individual modules are stored in module database with easy registration, update and retrieval by the interactive management system. (2) Target simulation programs and the input/output files are automatically generated with simple block-wise languages by a precompiler system for module integration purpose. (3) Working time for program development and analysis in an example study of an LMFBR plant thermal-hydraulic transient analysis was demonstrated to be remarkably shortened, with the introduction of an interface system SESS-1 developed as an automatic program generation environment. (author)

  6. Molecular dynamics simulations of surfactant and nanoparticle self-assembly at liquid-liquid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Luo Mingxiang; Dai, Lenore L [Department of Chemical Engineering, Texas Tech University, Lubbock, TX 79409 (United States)

    2007-09-19

    We have performed molecular dynamics (MD) simulations to investigate self-assembly at water-trichloroethylene (TCE) interfaces with the emphasis on systems containing modified hydrocarbon nanoparticles (1.2 nm in diameter) and sodium dodecyl sulfate (SDS) surfactants. The nanoparticles and surfactants were first distributed randomly in the water phase. The MD simulations have clearly shown the progress of migration and final equilibrium of the SDS molecules at the water-TCE interfaces with the nanoparticles either at or in the vicinity of the interfaces. One unique feature is the 'attachment' of surfactant molecules to the nanoparticle clusters in the water phase followed by the 'detachment' at the water-TCE interfaces. At low concentrations of surfactants, the surfactants and nanoparticles co-equilibrate at the interfaces. However, the surfactants, at high concentrations, competitively dominate the interfaces and deplete nanoparticles away from the interfaces. The interfacial properties, such as interfacial thickness and interfacial tension, are significantly influenced by the presence of the surfactants, but not the nanoparticles. The order of the surfactants at the interfaces increases with increasing surfactant concentration, but is independent of nanoparticle concentration. Finally, the simulation has shown that surfactants can aggregate along the water-TCE interfaces, with and without the presence of nanoparticles.

  7. Adhesion properties of Cu(111)/α-quartz (0001) interfaces: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Wenshan, E-mail: wenshan@mail.xjtu.edu.cn; Wu, Lianping; Shen, Shengping, E-mail: sshen@mail.xjtu.edu.cn

    2017-05-17

    The fundamental properties of Cu/SiO{sub 2} interface are worth studying because they impact the quality and performance of silicon-based microelectronics and related devices. Using the charge-optimized many-body (COMB) potential in this study, we present a molecular dynamics simulation study of the structural, adhesive and electronic properties of Cu(111)/α-quartz SiO{sub 2} (0001) interfaces with two different crystalline orientations and various terminations by double-oxygens (OO), single-oxygen(O) and silicon(Si). For the equilibrated interfaces, the largest adhesion energies correspond to the oxygen richest OO-terminated interface in which the oxidation level of Cu is highest due to the largest charge transfer across the interface. In particular, we also investigate the properties of a series of nonequilibrated OO-, O- and Si-terminated interfaces that are created from their equilibrated counterparts by introducing vacancies of different numbers and different types. It is found that the adhesion energies of interfaces mostly decrease upon vacancy introductions only except for Si vacancies added in the Si-terminated interface. For all nonequilibrated interfaces of different terminations, we found a linear correlation between adhesive energy and area average excess charge transfer in Cu.

  8. Dynamic analysis of CHASNUPP steam generator structure during shipping

    International Nuclear Information System (INIS)

    Han Liangbi; Xu Jinkang; Zhou Meiwu; He Yinbiao

    1998-07-01

    The dynamic analysis of CHASNUPP steam generator during shipping is described, including the simplified mathematical model, acceleration power spectrum of ocean wave induced random vibration, the dynamic analysis of steam generator structure under random loading, the applied computer code and calculated results

  9. Development of an advanced human-machine interface for next generation nuclear power plants

    International Nuclear Information System (INIS)

    Chang, Soon Heung; Choi, Seong Soo; Park, Jin Kyun; Heo, Gyunyoung; Kim, Han Gon

    1999-01-01

    An advanced human-machine interface (HMI) has been developed to enhance the safety and availability of a nuclear power plant (NPP) by improving operational reliability. The key elements of the proposed HMI are the large display panels which present synopsis of plant status and the compact, computer-based work stations for monitoring, control and protection functions. The work station consists of four consoles such as a dynamic alarm console (DAC), a system information console (SIC), a computerized operating-procedure console (COC), and a safety system information console (SSIC). The DAC provides clean alarm pictures, in which information overlapping is excluded and alarm impacts are discriminated, for quick situation awareness. The SIC supports a normal operation by offering all necessary system information and control functions over non-safety systems. In addition, it is closely linked to the other consoles in order to automatically display related system information according to situations of the DAC and the COC. The COC aids operators with proper operating procedures during normal plant startup and shutdown or after a plant trip, and it also reduces their physical/mental burden through soft automation. The SSIC continuously displays safety system status and enables operators to control safety systems. The proposed HMI has been evaluated using the checklists that are extracted from various human factors guidelines. From the evaluation results, it can be concluded that the HMI is so designed as to address the human factors issues reasonably. After sufficient validation, the concept and the design features of the proposed HMI will be reflected in the design of the main control room of the Korean Next Generation Reactor (KNGR)

  10. 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.

  11. Generation of Electricity at Graphene Interface Governed by Underlying Surface Dipole Induced Ion Adsorption

    Science.gov (United States)

    Yang, Shanshan; Su, Yudan; Wu, Qiong; Zhang, Yuanbo; Tian, Chuanshan

    Aqueous droplet moving along graphene surface can produce electricity This interesting phenomenon provided environment-friendly means to harvest energy from graphene interface in contact with sea wave or rain droplets. However, microscopically, the nature of charge adsorption at the graphene interface is still unclear. Here, utilizing sum-frequency spectroscopy in combined with measurement of electrical power generation, the origin of charge adsorption on graphene was investigated. It was found that the direct ion-graphene interaction is negligibly small, contrary to the early speculation, but the ordered surface dipole from the supporting substrate, such as PET, is responsible for ion adsorption at the interface. Graphene serves as a conductive layer with mild screening of Coulomb interaction when aqueous droplet slips over the surface. These results pave the way for optimization of energy harvesting efficiency of graphene-based device.

  12. Molecular dynamics simulation of effects of twin interfaces on Cu/Ni multilayers

    International Nuclear Information System (INIS)

    Fu, Tao; Peng, Xianghe; Weng, Shayuan; Zhao, Yinbo; Gao, Fengshan; Deng, Lijun; Wang, Zhongchang

    2016-01-01

    We perform molecular dynamics simulation of the indentation on pure Cu and Ni films and Cu/Ni multilayered films with a cylindrical indenter, aimed to investigate the effects of the cubic-on-cubic interface and hetero-twin interface on their mechanical properties. We also investigate systematically the formation of twin boundary in the pure metals and the effects of the cubic-on-cubic and hetero-twin interface on mechanical properties of the multilayers. We find that the slip of the horizontal stacking fault can release the internal stress, resulting in insignificant strengthening. The change in the crystal orientation by horizontal movement of the atoms in a layer-by-layer manner is found to initiate the movement of twin boundary, and the hetero-twin interface is beneficial to the hardening of multilayers. Moreover, we also find that increasing number of hetero-twin interfaces can harden the Cu/Ni multilayers.

  13. Coupled Fluid-Solid Interaction Under Shock Wave Loading: Part II - Dynamic Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tipton, David Gregory [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Christon, Mark Allen [CTO Offce, Dassault Systµemes SIMULIA, Providence, RI (United States); Ingber, Marc Stuart [Univ. of New Mexico, Albuquerque, NM (United States). Department of Mechanical Engineering

    2009-07-01

    This article is the second of two that consider the treatment of fluid-solid interaction problems where the solid experiences wave loading and large bulk Lagrangian displacements. In part-I, we presented the formulation for the edge-based unstructured-grid Euler solver in the context of a discontinuous- Galerkin framework with the extensions used to treat internal fluid-solid interfaces. A super-sampled L2 projection was used to construct level-set data from the Lagrangian interface, and a narrow-band approach was used to identify and construct appropriate ghost data and boundary conditions at the fluid-solid interface. A series of benchmark problems were used to verify the treatment of the fluid-solid interface conditions with a static interface position. In this paper, we consider the treatment of dynamic interfaces and the associated large bulk Lagrangian displacements of the solid.We present the coupled dynamic fluid-solid system, and develop an explicit, monolithic treatment of the fully-coupled system. The conditions associated with moving interfaces and their implementation are discussed. A comparison of moving vs. fixed reference frames is used to verify the dynamic interface treatment. Lastly, a series of two and and three-dimensional projectile and shock-body interaction calculations are presented. Ultimately, the use of the Lagrangian interface position and a super-sampled projection for fast level-set construction, the narrow-band extraction of ghost data, and monolithic explicit solution algorithm has proved to be a computationally efficient means for treating shock induced fluid-solid interaction problems.

  14. 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.

  15. Physical interface dynamics alter how robotic exosuits augment human movement: implications for optimizing wearable assistive devices.

    Science.gov (United States)

    Yandell, Matthew B; Quinlivan, Brendan T; Popov, Dmitry; Walsh, Conor; Zelik, Karl E

    2017-05-18

    Wearable assistive devices have demonstrated the potential to improve mobility outcomes for individuals with disabilities, and to augment healthy human performance; however, these benefits depend on how effectively power is transmitted from the device to the human user. Quantifying and understanding this power transmission is challenging due to complex human-device interface dynamics that occur as biological tissues and physical interface materials deform and displace under load, absorbing and returning power. Here we introduce a new methodology for quickly estimating interface power dynamics during movement tasks using common motion capture and force measurements, and then apply this method to quantify how a soft robotic ankle exosuit interacts with and transfers power to the human body during walking. We partition exosuit end-effector power (i.e., power output from the device) into power that augments ankle plantarflexion (termed augmentation power) vs. power that goes into deformation and motion of interface materials and underlying soft tissues (termed interface power). We provide empirical evidence of how human-exosuit interfaces absorb and return energy, reshaping exosuit-to-human power flow and resulting in three key consequences: (i) During exosuit loading (as applied forces increased), about 55% of exosuit end-effector power was absorbed into the interfaces. (ii) However, during subsequent exosuit unloading (as applied forces decreased) most of the absorbed interface power was returned viscoelastically. Consequently, the majority (about 75%) of exosuit end-effector work over each stride contributed to augmenting ankle plantarflexion. (iii) Ankle augmentation power (and work) was delayed relative to exosuit end-effector power, due to these interface energy absorption and return dynamics. Our findings elucidate the complexities of human-exosuit interface dynamics during transmission of power from assistive devices to the human body, and provide insight into

  16. A Graphical User Interface for the Computational Fluid Dynamics Software OpenFOAM

    OpenAIRE

    Melbø, Henrik Kaald

    2014-01-01

    A graphical user interface for the computational fluid dynamics software OpenFOAM has been constructed. OpenFOAM is a open source and powerful numerical software, but has much to be wanted in the field of user friendliness. In this thesis the basic operation of OpenFOAM will be introduced and the thesis will emerge in a graphical user interface written in PyQt. The graphical user interface will make the use of OpenFOAM simpler, and hopefully make this powerful tool more available for the gene...

  17. Sequanix: a dynamic graphical interface for Snakemake workflows.

    Science.gov (United States)

    Desvillechabrol, Dimitri; Legendre, Rachel; Rioualen, Claire; Bouchier, Christiane; van Helden, Jacques; Kennedy, Sean; Cokelaer, Thomas

    2018-06-01

    We designed a PyQt graphical user interface-Sequanix-aimed at democratizing the use of Snakemake pipelines in the NGS space and beyond. By default, Sequanix includes Sequana NGS pipelines (Snakemake format) (http://sequana.readthedocs.io), and is also capable of loading any external Snakemake pipeline. New users can easily, visually, edit configuration files of expert-validated pipelines and can interactively execute these production-ready workflows. Sequanix will be useful to both Snakemake developers in exposing their pipelines and to a wide audience of users. Source on http://github.com/sequana/sequana, bio-containers on http://bioconda.github.io and Singularity hub (http://singularity-hub.org). dimitri.desvillechabrol@pasteur.fr or thomas.cokelaer@pasteur.fr. Supplementary data are available at Bioinformatics online.

  18. Dynamics modeling for parallel haptic interfaces with force sensing and control.

    Science.gov (United States)

    Bernstein, Nicholas; Lawrence, Dale; Pao, Lucy

    2013-01-01

    Closed-loop force control can be used on haptic interfaces (HIs) to mitigate the effects of mechanism dynamics. A single multidimensional force-torque sensor is often employed to measure the interaction force between the haptic device and the user's hand. The parallel haptic interface at the University of Colorado (CU) instead employs smaller 1D force sensors oriented along each of the five actuating rods to build up a 5D force vector. This paper shows that a particular manipulandum/hand partition in the system dynamics is induced by the placement and type of force sensing, and discusses the implications on force and impedance control for parallel haptic interfaces. The details of a "squaring down" process are also discussed, showing how to obtain reduced degree-of-freedom models from the general six degree-of-freedom dynamics formulation.

  19. Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations.

    Science.gov (United States)

    Yokota, Yasuyuki; Miyamoto, Hiroo; Imanishi, Akihito; Takeya, Jun; Inagaki, Kouji; Morikawa, Yoshitada; Fukui, Ken-Ichi

    2018-05-09

    Electric double-layer transistors based on ionic liquid/organic semiconductor interfaces have been extensively studied during the past decade because of their high carrier densities at low operation voltages. Microscopic structures and the dynamics of ionic liquids likely determine the device performance; however, knowledge of these is limited by a lack of appropriate experimental tools. In this study, we investigated ionic liquid/organic semiconductor interfaces using molecular dynamics to reveal the microscopic properties of ionic liquids. The organic semiconductors include pentacene, rubrene, fullerene, and 7,7,8,8-tetracyanoquinodimethane (TCNQ). While ionic liquids close to the substrate always form the specific layered structures, the surface properties of organic semiconductors drastically alter the ionic dynamics. Ionic liquids at the fullerene interface behave as a two-dimensional ionic crystal because of the energy gain derived from the favorable electrostatic interaction on the corrugated periodic substrate.

  20. 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.

  1. 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.

  2. pix2code: Generating Code from a Graphical User Interface Screenshot

    OpenAIRE

    Beltramelli, Tony

    2017-01-01

    Transforming a graphical user interface screenshot created by a designer into computer code is a typical task conducted by a developer in order to build customized software, websites, and mobile applications. In this paper, we show that deep learning methods can be leveraged to train a model end-to-end to automatically generate code from a single input image with over 77% of accuracy for three different platforms (i.e. iOS, Android and web-based technologies).

  3. Molecular theory of mass transfer kinetics and dynamics at gas-water interface

    International Nuclear Information System (INIS)

    Morita, Akihiro; Garrett, Bruce C

    2008-01-01

    The mass transfer mechanism across gas-water interface is studied with molecular dynamics (MD) simulation. The MD results provide a robust and qualitatively consistent picture to previous studies about microscopic aspects of mass transfer, including interface structure, free energy profiles for the uptake, scattering dynamics and energy relaxation of impinging molecules. These MD results are quantitatively compared with experimental uptake measurements, and we find that the apparent inconsistency between MD and experiment could be partly resolved by precise decomposition of the observed kinetics into elemental steps. Remaining issues and future perspectives toward constructing a comprehensive multi-scale description of interfacial mass transfer are summarized.

  4. Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

    Science.gov (United States)

    Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

    2018-06-01

    Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

  5. Plasmonic Structure Enhanced Exciton Generation at the Interface between the Perovskite Absorber and Copper Nanoparticles

    Science.gov (United States)

    Lin, Kuen-Feng; Chiang, Chien-Hung; Wu, Chun-Guey

    2014-01-01

    The refractive index and extinction coefficient of a triiodide perovskite absorber (TPA) were obtained by fitting the transmittance spectra of TPA/PEDOT:PSS/ITO/glass using the transfer matrix method. Cu nanoplasmonic structures were designed to enhance the exciton generation in the TPA and to simultaneously reduce the film thickness of the TPA. Excitons were effectively generated at the interface between TPA and Cu nanoparticles, as observed through the 3D finite-difference time-domain method. The exciton distribution is advantageous for the exciton dissociation and carrier transport. PMID:25295290

  6. Interface tracking computations of bubble dynamics in nucleate flow boiling

    International Nuclear Information System (INIS)

    Giustini, G.

    2015-01-01

    The boiling process is of utter importance for the design and operation of water-cooled nuclear reactors. Despite continuous effort over the past decades, a fully mechanistic model of boiling in the presence of a solid surface has not yet been achieved. Uncertainties exist at fundamental level, since the microscopic phenomena governing nucleate boiling are still not understood, and as regards 'component scale' modelling, which relies heavily on empirical representations of wall boiling. Accurate models of these phenomena at sub-milli-metric scale are capable of elucidating the various processes and to produce quantitative data needed for up-scaling. Within this context, Direct Numerical Simulation (DNS) represents a powerful tool for CFD analysis of boiling flows. In this contribution, DNS coupled with an Interface Tracking method (Y. Sato, B. Niceno, Journal of Computational Physics, Volume 249, 15 September 2013, Pages 127-161) are used to analyse the hydrodynamics and heat transfer associated with heat diffusion controlled bubble growth at a solid substrate during nucleate flow boiling. The growth of successive bubbles from a single nucleation site is simulated with a computational model that includes heat conduction in the solid substrate and evaporation from the liquid film (micro-layer) present beneath the bubble. Bubble evolution is investigated and the additional (with respect to single phase convection) heat transfer mechanisms due to the ebullition cycle are quantified. The simulations show that latent heat exchange due to evaporation in the micro-layer and sensible heat exchange during the waiting time after bubble departure are the main heat transfer mechanisms. It is found that the presence of an imposed flow normal to the bubble rising path determines a complex velocity and temperature distribution near the nucleation site. This conditions can result in bubble sliding, and influence bubble shape, departure diameter and departure frequency

  7. Individual heterogeneity generating explosive system network dynamics.

    Science.gov (United States)

    Manrique, Pedro D; Johnson, Neil F

    2018-03-01

    Individual heterogeneity is a key characteristic of many real-world systems, from organisms to humans. However, its role in determining the system's collective dynamics is not well understood. Here we study how individual heterogeneity impacts the system network dynamics by comparing linking mechanisms that favor similar or dissimilar individuals. We find that this heterogeneity-based evolution drives an unconventional form of explosive network behavior, and it dictates how a polarized population moves toward consensus. Our model shows good agreement with data from both biological and social science domains. We conclude that individual heterogeneity likely plays a key role in the collective development of real-world networks and communities, and it cannot be ignored.

  8. Individual heterogeneity generating explosive system network dynamics

    Science.gov (United States)

    Manrique, Pedro D.; Johnson, Neil F.

    2018-03-01

    Individual heterogeneity is a key characteristic of many real-world systems, from organisms to humans. However, its role in determining the system's collective dynamics is not well understood. Here we study how individual heterogeneity impacts the system network dynamics by comparing linking mechanisms that favor similar or dissimilar individuals. We find that this heterogeneity-based evolution drives an unconventional form of explosive network behavior, and it dictates how a polarized population moves toward consensus. Our model shows good agreement with data from both biological and social science domains. We conclude that individual heterogeneity likely plays a key role in the collective development of real-world networks and communities, and it cannot be ignored.

  9. Vorticity generation and evolution in shock-accelerated density-stratified interfaces

    International Nuclear Information System (INIS)

    Yang, X.; Chern, I.; Zabusky, N.J.; Samtaney, R.; Hawley, J.F.

    1992-01-01

    The results of direct numerical simulations of inviscid planar shock-accelerated density-stratified interfaces in two dimensions are presented and compared with shock tube experiments of Haas [(private communication, 1988)] and Sturtevant [in Shock Tubes and Waves, edited by H. Gronig (VCH, Berlin, 1987), p. 89] . Heavy-to-light (''slow/fast or s/f) and light-to-heavy (''fast/slow,'' or f/s) gas interfaces are examined and early-time impulsive vorticity deposition and the evolution of coherent vortex structures are emphasized and quantified. The present second-order Godunov scheme yields excellent agreement with shock-polar analyses at early time. A more physical vortex interpretation explains the commonly used (i.e., linear paradigm) designations of ''unstable'' and ''stable'' for the f/s and s/f interfaces, respectively. The later time events are Rayleigh--Taylor like and can be described in terms of the evolution of a vortex layer (large-scale translation and rotation): asymmetric tip vortex ''roll-up'' and ''binding;'' layer ''instability;'' convective mixing; and baroclinic vorticity generation from secondary shock--interface interactions

  10. 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...

  11. Passive scalar dynamics near the turbulent/nonturbulent interface in a jet

    Science.gov (United States)

    Taveira, Rodrigo R.; da Silva, Carlos

    2011-11-01

    The present work uses several direct numerical simulations (DNS) of turbulent planar jets at Reynolds number ranging from Reλ = 120 to Reλ = 160 and Schmidt numbers raging from Sc = 0 . 7 to 7.0 to analyze the nature and properties of the ``scalar interface'' and to investigate the dynamics of turbulent mixing of a passive scalar. Specifically, we employ conditional statistics in relation to the distance from the T/NT interface in order to eliminate the intermittency that affects common turbulence statistics close to the jet edge. The physical mechanisms behind scalar mixing near the T/NT interfaces and their associated turbulent scales and topology are investigated. A sharp scalar interface exists separating the Turbulent and the irrotational flow regions. The thickness of this scalar interface δθ is also of the order of the Taylor micro-scale, λ. However, the thickness of the scalar gradient variance I (where Gj = ∂ θ / ∂xj) is much smaller. Very intense scalar gradient sheet structures along regions of intense strain, in particular at the T/NT interface. The scalar gradient transport equation is analyzed in order to further investigate the physical mechanism of scalar turbulent mixing at the jet edge. Almost all mixing takes place in a confined region close to the interface, beyond which they become reduced to an almost in perfect - balance between production and dissipation of scalar variance.

  12. Rich Interfaces for Dependability: Compositional Methods for Dynamic Fault Trees and Arcade models

    NARCIS (Netherlands)

    Boudali, H.; Crouzen, Pepijn; Haverkort, Boudewijn R.H.M.; Kuntz, G.W.M.; Stoelinga, Mariëlle Ida Antoinette

    This paper discusses two behavioural interfaces for reliability analysis: dynamic fault trees, which model the system reliability in terms of the reliability of its components and Arcade, which models the system reliability at an architectural level. For both formalisms, the reliability is analyzed

  13. 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.

  14. Interface between computational fluid dynamics (CFD) and plant analysis computer codes

    International Nuclear Information System (INIS)

    Coffield, R.D.; Dunckhorst, F.F.; Tomlinson, E.T.; Welch, J.W.

    1993-01-01

    Computational fluid dynamics (CFD) can provide valuable input to the development of advanced plant analysis computer codes. The types of interfacing discussed in this paper will directly contribute to modeling and accuracy improvements throughout the plant system and should result in significant reduction of design conservatisms that have been applied to such analyses in the past

  15. 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.

  16. Dynamic simulation of steam generator failures

    Energy Technology Data Exchange (ETDEWEB)

    Meister, G [Institut fuer Nukleare Sicherheitsforschung, Kernforschungsanlage Juelich GmbH, Juelich (Germany)

    1988-07-01

    A computer program will be described which is capable to simulate severe transients in a gas heated steam generator. Such transients may arise in the safety analysis of accidents resulting from failures in the heat removal system of an HTGR power plant. Important failure modes which have to be considered are ruptures of one or more steam generator tubes leading to water or steam ejection into the primary system or anomalous operating conditions which my cause damage due to excessive thermal stress. Examples are the complete dryout as a consequence of feedwater interrupt in connection with continuing gas heating and the reflooding of the secondary channel with cold feedwater after dryout. The steam generator program which is capable to simulate accidents of this type is written as a module which can be implemented into a program system fur the simulation of the total heat rejection system. It based on an advanced mathematical model for the two phase flow taking deviations from thermal equilibrium into account. Mass, energy and momentum balances for the primary and secondary fluid and the heat diffusion equations for the heat exchanging wall form a system of coupled differential equations which is solved numerically by an algorithm which is stiffly stable and suppresses effectively oscillations of numerical origin. Results of the simulation of transients of the type mentioned above will be presented and discussed. (author)

  17. Dynamic simulation of steam generator failures

    International Nuclear Information System (INIS)

    Meister, G.

    1988-01-01

    A computer program will be described which is capable to simulate severe transients in a gas heated steam generator. Such transients may arise in the safety analysis of accidents resulting from failures in the heat removal system of an HTGR power plant. Important failure modes which have to be considered are ruptures of one or more steam generator tubes leading to water or steam ejection into the primary system or anomalous operating conditions which my cause damage due to excessive thermal stress. Examples are the complete dryout as a consequence of feedwater interrupt in connection with continuing gas heating and the reflooding of the secondary channel with cold feedwater after dryout. The steam generator program which is capable to simulate accidents of this type is written as a module which can be implemented into a program system fur the simulation of the total heat rejection system. It based on an advanced mathematical model for the two phase flow taking deviations from thermal equilibrium into account. Mass, energy and momentum balances for the primary and secondary fluid and the heat diffusion equations for the heat exchanging wall form a system of coupled differential equations which is solved numerically by an algorithm which is stiffly stable and suppresses effectively oscillations of numerical origin. Results of the simulation of transients of the type mentioned above will be presented and discussed. (author)

  18. Flare Ribbons Approach Observed by the Interface Region Imaging Spectrograph and the Solar Dynamics Observatory

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ting; Zhang, Jun; Hou, Yijun, E-mail: liting@nao.cas.cn [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2017-10-10

    We report flare ribbons approach (FRA) during a multiple-ribbon M-class flare on 2015 November 4 in NOAA AR 12443, obtained by the Interface Region Imaging Spectrograph and the Solar Dynamics Observatory. The flare consisted of a pair of main ribbons and two pairs of secondary ribbons. The two pairs of secondary ribbons were formed later than the appearance of the main ribbons, with respective time delays of 15 and 19 minutes. The negative-polarity main ribbon spread outward faster than the first secondary ribbon with the same polarity in front of it, and thus the FRA was generated. Just before their encounter, the main ribbon was darkening drastically and its intensity decreased by about 70% in 2 minutes, implying the suppression of main-phase reconnection that produced two main ribbons. The FRA caused the deflection of the main ribbon to the direction of secondary ribbon with a deflection angle of about 60°. A post-approach arcade was formed about 2 minutes later and the downflows were detected along the new arcade with velocities of 35–40 km s{sup −1}, indicative of the magnetic restructuring during the process of FRA. We suggest that there are three topological domains with footpoints outlined by the three pairs of ribbons. Close proximity of these domains leads to deflection of the ribbons, which is in agreement with the magnetic field topology.

  19. LiGRO: a graphical user interface for protein-ligand molecular dynamics.

    Science.gov (United States)

    Kagami, Luciano Porto; das Neves, Gustavo Machado; da Silva, Alan Wilter Sousa; Caceres, Rafael Andrade; Kawano, Daniel Fábio; Eifler-Lima, Vera Lucia

    2017-10-04

    To speed up the drug-discovery process, molecular dynamics (MD) calculations performed in GROMACS can be coupled to docking simulations for the post-screening analyses of large compound libraries. This requires generating the topology of the ligands in different software, some basic knowledge of Linux command lines, and a certain familiarity in handling the output files. LiGRO-the python-based graphical interface introduced here-was designed to overcome these protein-ligand parameterization challenges by allowing the graphical (non command line-based) control of GROMACS (MD and analysis), ACPYPE (ligand topology builder) and PLIP (protein-binder interactions monitor)-programs that can be used together to fully perform and analyze the outputs of complex MD simulations (including energy minimization and NVT/NPT equilibration). By allowing the calculation of linear interaction energies in a simple and quick fashion, LiGRO can be used in the drug-discovery pipeline to select compounds with a better protein-binding interaction profile. The design of LiGRO allows researchers to freely download and modify the software, with the source code being available under the terms of a GPLv3 license from http://www.ufrgs.br/lasomfarmacia/ligro/ .

  20. Dynamic instability forecasting for through-out sodium steam generators

    International Nuclear Information System (INIS)

    Aleksandrov, V.V.; Rassokhin, N.G.

    1985-01-01

    Simplified technique for determining boundaries of dynamic instability of through-out sodium steam generators is presented. The technique is based on the application of autoresonance concept to autooscillating model of dynamic instability of a steam-generating channel. Estimated model parameters and basic investigational results for different conditions are given. Assessment is performed according to the instability degree. Use of the technique is effective for multiversion studying of SG design at early designing stages

  1. Interface-mediation of lipid bilayer organization and dynamics.

    Science.gov (United States)

    Mize, Hannah E; Blanchard, G J

    2016-06-22

    We report on the morphology and dynamics of planar supported lipid bilayer structures as a function of pH and ionic strength of the aqueous overlayer. Supported lipid bilayers composed of three components (phosphocholine, sphingomyelin and cholesterol) are known to exhibit phase segregation, with the characteristic domain sizes dependent on the amount and identity of each constituent, and the composition of the aqueous overlayer in contact with the bilayer. We report on fluorescence anisotropy decay imaging measurements of a rhodamine chromophore tethered to the headgroup of a phosphoethanolamine, where anisotropy decay images were acquired as a function of solution overlayer pH and ionic strength. The data reveal a two-component anisotropy decay under all conditions, with the faster time constant being largely independent of pH and ionic strength and the slower component depending on pH and ionic strength in different manners. For liposomes of the same composition, a single exponential anisotropy decay was seen. We interpret this difference in terms of bilayer curvature and support surface-bilayer interactions, and the pH and ionic strength dependencies in terms of ionic screening and protonation in the bilayer headgroup region.

  2. 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...

  3. Easy GROMACS: A Graphical User Interface for GROMACS Molecular Dynamics Simulation Package

    Science.gov (United States)

    Dizkirici, Ayten; Tekpinar, Mustafa

    2015-03-01

    GROMACS is a widely used molecular dynamics simulation package. Since it is a command driven program, it is difficult to use this program for molecular biologists, biochemists, new graduate students and undergraduate researchers who are interested in molecular dynamics simulations. To alleviate the problem for those researchers, we wrote a graphical user interface that simplifies protein preparation for a classical molecular dynamics simulation. Our program can work with various GROMACS versions and it can perform essential analyses of GROMACS trajectories as well as protein preparation. We named our open source program `Easy GROMACS'. Easy GROMACS can give researchers more time for scientific research instead of dealing with technical intricacies.

  4. User's manual for the HYPGEN hyperbolic grid generator and the HGUI graphical user interface

    Science.gov (United States)

    Chan, William M.; Chiu, Ing-Tsau; Buning, Pieter G.

    1993-01-01

    The HYPGEN program is used to generate a 3-D volume grid over a user-supplied single-block surface grid. This is accomplished by solving the 3-D hyperbolic grid generation equations consisting of two orthogonality relations and one cell volume constraint. In this user manual, the required input files and parameters and output files are described. Guidelines on how to select the input parameters are given. Illustrated examples are provided showing a variety of topologies and geometries that can be treated. HYPGEN can be used in stand-alone mode as a batch program or it can be called from within a graphical user interface HGUI that runs on Silicon Graphics workstations. This user manual provides a description of the menus, buttons, sliders, and typein fields in HGUI for users to enter the parameters needed to run HYPGEN. Instructions are given on how to configure the interface to allow HYPGEN to run either locally or on a faster remote machine through the use of shell scripts on UNIX operating systems. The volume grid generated is copied back to the local machine for visualization using a built-in hook to PLOT3D.

  5. 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...

  6. 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.

  7. Molecular dynamics studies of fluid/oil interfaces for improved oil recovery processes.

    Science.gov (United States)

    de Lara, Lucas S; Michelon, Mateus F; Miranda, Caetano R

    2012-12-20

    In our paper, we study the interface wettability, diffusivity, and molecular orientation between crude oil and different fluids for applications in improved oil recovery (IOR) processes through atomistic molecular dynamics (MD). The salt concentration, temperature, and pressure effects on the physical chemistry properties of different interfaces between IOR agents [brine (H(2)O + % NaCl), CO(2), N(2), and CH(4)] and crude oil have been determined. From the interfacial density profiles, an accumulation of aromatic molecules near the interface has been observed. In the case of brine interfaced with crude oil, our calculations indicate an increase in the interfacial tension with increasing pressure and salt concentration, which favors oil displacement. On the other hand, with the other fluids studied (CO(2), N(2), and CH(4)), the interfacial tension decreases with increasing pressure and temperature. With interfacial tension reduction, an increase in fluid diffusivity in the oil phase is observed. We also studied the molecular orientation properties of the hydrocarbon and fluids molecules in the interface region. We perceived that the molecular orientation could be affected by changes in the interfacial tension and diffusivity of the molecules in the interface region with the increased pressure and temperature: pressure (increasing) → interfacial tension (decreasing) → diffusion (increasing) → molecular ordering. From a molecular point of view, the combination of low interfacial tension and high diffusion of molecules in the oil phase gives the CO(2) molecules unique properties as an IOR fluid compared with other fluids studied here.

  8. Optimal dynamic economic dispatch of generation: A review

    International Nuclear Information System (INIS)

    Xia, X.; Elaiw, A.M.

    2010-01-01

    This paper presents a review of the research of the optimal power dynamic dispatch problem. The dynamic dispatch problem differs from the static economic dispatch problem by incorporating generator ramp rate constraints. There are two different formulations of this problem in the literature. The first formulation is the optimal control dynamic dispatch (OCDD) where the power system generation has been modeled as a control system and optimization is done in the optimal control setting with respect to the ramp rates as input variables. The second one is a later formulation known as the dynamic economic dispatch (DED) where optimization is done with respect to the dispatchable powers of the committed generation units. In this paper we first outline the two formulations, then present an overview on the mathematical optimization methods, Artificial Intelligence (AI) techniques and hybrid methods used to solve the problem incorporating extended and complex objective functions or constraints. The DED problem in deregulated electricity markets is also reported. (author)

  9. Design and construction of a graphical interface for automatic generation of simulation code GEANT4

    International Nuclear Information System (INIS)

    Driss, Mozher; Bouzaine Ismail

    2007-01-01

    This work is set in the context of the engineering studies final project; it is accomplished in the center of nuclear sciences and technologies in Sidi Thabet. This project is about conceiving and developing a system based on graphical user interface which allows an automatic codes generation for simulation under the GEANT4 engine. This system aims to facilitate the use of GEANT4 by scientific not necessary expert in this engine and to be used in different areas: research, industry and education. The implementation of this project uses Root library and several programming languages such as XML and XSL. (Author). 5 refs

  10. Environmental and public interface for Point Aconi generating station, Point Aconi, Nova Scotia

    Energy Technology Data Exchange (ETDEWEB)

    Toner, T P

    1993-01-01

    Nova Scotia Power's most recent generating station is a 165 MW coal-fired circulating fluidized bed (CFB) unit located at Point Aconi on the northern tip of Boularderie Island. This paper discusses the environmental and public interfaces associated with this project, particularly on the unique items and issues requiring delicate and/or innovative approaches for their successful completion. Specific issues discussed include clarification of the process, the turnkey arrangement, the community liaison committee, freshwater supply, air emissions and dealings with commercial growers, dealings with lobster fishermen, dealings with Native peoples, and the transmission line.

  11. Layered interfaces between immiscible liquids studied by density-functional theory and molecular-dynamics simulations.

    Science.gov (United States)

    Geysermans, P; Elyeznasni, N; Russier, V

    2005-11-22

    We present a study of the structure in the interface between two immiscible liquids by density-functional theory and molecular-dynamics calculations. The liquids are modeled by Lennard-Jones potentials, which achieve immiscibility by suppressing the attractive interaction between unlike particles. The density profiles of the liquids display oscillations only in a limited part of the simple liquid-phase diagram (rho,T). When approaching the liquid-vapor coexistence, a significant depletion appears while the layering behavior of the density profile vanishes. By analogy with the liquid-vapor interface and the analysis of the adsorption this behavior is suggested to be strongly related to the drying transition.

  12. Ledge-flow-controlled catalyst interface dynamics during Si nanowire growth

    DEFF Research Database (Denmark)

    Hofmann, S; Sharma, R; Wirth, CT

    2008-01-01

    understanding of the role of commonly used catalysts and specifically of their interface dynamics1, 2. Although catalytic chemical vapour deposition of nanowires below the eutectic temperature has been demonstrated in many semiconductor–catalyst systems3, 4, 5, 6, growth from solid catalysts is still disputed...... as a comparative benchmark. The dominant coherent Pd silicide/Si growth interface subsequently advances by lateral propagation of ledges, driven by catalytic dissociation of disilane and coupled Pd and Si diffusion. Our results establish an atomistic framework for nanowire assembly from solid catalysts, relevant...

  13. A simple interface to computational fluid dynamics programs for building environment simulations

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, III, C R; Chen, Q [Massachusetts Institute of Technology, Cambridge, MA (United States)

    2000-07-01

    It is becoming a popular practice for architects and HVAC engineers to simulate airflow in and around buildings by computational fluid dynamics (CFD) methods in order to predict indoor and outdoor environment. However, many CFD programs are crippled by a historically poor and inefficient user interface system, particularly for users with little training in numerical simulation. This investigation endeavors to create a simplified CFD interface (SCI) that allows architects and buildings engineers to use CFD without excessive training. The SCI can be easily integrated into new CFD programs. (author)

  14. Dynamic nuclear polarization of membrane proteins: covalently bound spin-labels at protein–protein interfaces

    International Nuclear Information System (INIS)

    Wylie, Benjamin J.; Dzikovski, Boris G.; Pawsey, Shane; Caporini, Marc; Rosay, Melanie; Freed, Jack H.; McDermott, Ann E.

    2015-01-01

    We demonstrate that dynamic nuclear polarization of membrane proteins in lipid bilayers may be achieved using a novel polarizing agent: pairs of spin labels covalently bound to a protein of interest interacting at an intermolecular interaction surface. For gramicidin A, nitroxide tags attached to the N-terminal intermolecular interface region become proximal only when bimolecular channels forms in the membrane. We obtained signal enhancements of sixfold for the dimeric protein. The enhancement effect was comparable to that of a doubly tagged sample of gramicidin C, with intramolecular spin pairs. This approach could be a powerful and selective means for signal enhancement in membrane proteins, and for recognizing intermolecular interfaces

  15. Dynamical mass generation in QED with weak magnetic fields

    International Nuclear Information System (INIS)

    Ayala, A.; Rojas, E.; Bashir, A.; Raya, A.

    2006-01-01

    We study the dynamical generation of masses for fundamental fermions in quenched quantum electrodynamics in the presence of magnetic fields using Schwinger-Dyson equations. We show that, contrary to the case where the magnetic field is strong, in the weak field limit eB << m(0)2, where m(0) is the value of the dynamically generated mass in the absence of the magnetic field, masses are generated above a critical value of the coupling and that this value is the same as in the case with no magnetic field. We carry out a numerical analysis to study the magnetic field dependence of the mass function above critical coupling and show that in this regime the dynamically generated mass and the chiral condensate for the lowest Landau level increase proportionally to (eB)2

  16. Interaction of nitrate, barium, strontium and cadmium ions with fused quartz/water interfaces studied by second harmonic generation.

    Science.gov (United States)

    Hayes, Patrick L; Malin, Jessica N; Konek, Christopher T; Geiger, Franz M

    2008-01-31

    Inorganic anions and cations are ubiquitous in environmental chemistry. Here, we use second harmonic generation to track the interaction of the environmentally important metal cations barium, strontium, and cadmium and the nitrate anion with fused quartz/water interfaces at pH 7. Using a dynamic flow system, we assess the extent of reversibility in the binding process and report the absolute number density of adsorbed cations, their charge densities, and their free energies of adsorption. We also present resonantly enhanced second harmonic generation experiments that show that nitrate is surface active and report the free energies and binding constants for the adsorption process. The second harmonic generation spectrum of surface-bound nitrate shows a new adsorption band that cuts further into the solar spectrum than nitrate in the aqueous or solid state. The results that we obtain for all four inorganic ions and the implications for tropospheric and aquatic chemistry as well as geochemistry are discussed in the context of fundamental science as well as pollutant transport models.

  17. Non-equilibrium dynamics due to moving deflagration front at RDX/HTPB interface

    Science.gov (United States)

    Chaudhuri, Santanu; Joshi, Kaushik; Lacevic, Naida

    Reactive dissipative particle dynamics (DPD-RX), a promising tool in characterizing the sensitivity and performance of heterogeneous solid propellants like polymer bonded explosives (PSXs), requires further testing for non-equilibrium dynamics. It is important to understand detailed atomistic chemistry for developing coarse grain reactive models needed for the DPD-RX. In order to obtain insights into combustion chemistry of RDX/HTPB binder, we used reactive molecular dynamics (RMD) to obtain energy up-pumping and reaction mechanisms at RDX/HTPB interface when exposed to a self-sustaining deflagration front. Hot spots are ignited near and away from the heterogeneous interface using the thermal pulse. The results show that the hot spot near interface significantly delays the transition from ignition to deflagration. We will present the mechanical response and the combustion chemistry of HTPB when the propagating deflagration front hits the polymer binder. We will discuss our efforts to incorporate this RMD based chemistry into the DPD-RX which will enable us to perform such non-equilibrium dynamics simulations on large-length scale with microstructural heterogeneities. Funding from DTRA Grant Number HDTRA1-15-1-0034 is acknowledged.

  18. Effects of stress conditions on the generation of negative bias temperature instability-associated interface traps

    International Nuclear Information System (INIS)

    Zhang Yue; Pu Shi; Lei Xiao-Yi; Chen Qing; Ma Xiao-Hua; Hao Yue

    2013-01-01

    The exponent n of the generation of an interface trap (N it ), which contributes to the power-law negative bias temperature instability (NBTI) degradation, and the exponent's time evolution are investigated by simulations with varying the stress voltage V g and temperature T. It is found that the exponent n in the diffusion-limited phase of the degradation process is irrelevant to both V g and T. The time evolution of the exponent n is affected by the stress conditions, which is reflected in the shift of the onset of the diffusion-limited phase. According to the diffusion profiles, the generation of the atomic hydrogen species, which is equal to the buildup of N it , is strongly correlated with the stress conditions, whereas the diffusion of the hydrogen species shows V g -unaffected but T-affected relations through the normalized results

  19. Theory of coherent transition radiation generated at a plasma-vacuum interface

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, Carl B.; Esarey, Eric; van Tilborg, Jeroen; Leemans, Wim P.

    2003-06-26

    Transition radiation generated by an electron beam, produced by a laser wakefield accelerator operating in the self-modulated regime, crossing the plasma-vacuum boundary is considered. The angular distributions and spectra are calculated for both the incoherent and coherent radiation. The effects of the longitudinal and transverse momentum distributions on the differential energy spectra are examined. Diffraction radiation from the finite transverse extent of the plasma is considered and shown to strongly modify the spectra and energy radiated for long wavelength radiation. This method of transition radiation generation has the capability of producing high peak power THz radiation, of order 100 (mu)J/pulse at the plasma-vacuum interface, which is several orders of magnitude beyond current state-of-the-art THz sources.

  20. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Science.gov (United States)

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  1. Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures

    International Nuclear Information System (INIS)

    Lutsko, J.F.; Wolf, D.; Yip, S.; Phillpot, S.R.; Nguyen, T.

    1988-01-01

    A new method for the molecular-dynamics simulation of bulk planar interfaces at high temperatures is presented. The method uses the basic Parrinello-Rahman (constant-stress) scheme, modified for the application to inhomogeneous systems. Since our computational cell contains only one interface with two-dimensional (2D) periodic border conditions, we are able to study isolated interfaces all the way up to melting. The interaction between boundaries which may lead to their annihilation at higher temperatures, which is a problem when 3D periodic borders are applied, is thus avoided. As an application, the method is used to study the stability of a grain boundary at high temperatures. Observations on a possible connection between grain-boundary migration and ''premelting'' are discussed

  2. Radiation-induced interface state generation in MOS devices with reoxidised nitrided SiO2 gate dielectrics

    International Nuclear Information System (INIS)

    Lo, G.Q.; Shih, D.K.; Ting, W.; Kwong, D.L.

    1989-01-01

    In this letter, the radiation-induced interface state generation ΔD it in MOS devices with reoxidised nitrided gate oxides has been studied. The reoxidised nitrided oxides were fabricated by rapid thermal reoxidation (RTO) of rapidly thermal nitrided (RTN) SiO 2 . The devices were irradiated by exposure to X-rays at doses of 0.5-5.0 Mrad (Si). It is found that the RTO process improves the radiation hardness of RTN oxides in terms of interface state generation. The enhanced interface ''hardness'' of reoxidised nitrided oxides is attributed to the strainless interfacial oxide regrowth or reduction of hydrogen concentration during RTO of RTN oxides. (author)

  3. Vertical hydraulic generators experience with dynamic air gap monitoring

    International Nuclear Information System (INIS)

    Pollock, G.B.; Lyles, J.F.

    1992-01-01

    Until recently, dynamic monitoring of the rotor to stator air gap of hydraulic generators was not practical. Cost effective and reliable dyamic air gap monitoring equipment has been developed in recent years. Dynamic air gap monitoring was originally justified because of the desire of the owner to minimize the effects of catastrophic air gap failure. However, monitoring air gaps on a time basis has been shown to be beneficial by assisting in the assessment of hydraulic generator condition. The air gap monitor provides useful information on rotor and stator condition and generator vibration. The data generated by air gap monitors will assist managers in the decision process with respect to the timing and extent of required maintenance for a particular generating unit

  4. 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.

  5. Osmosis-Based Pressure Generation: Dynamics and Application

    Science.gov (United States)

    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. PMID:24614529

  6. 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.

  7. 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.

  8. Modeling the liquid-liquid interface and the transfer of a solute by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1990-11-01

    Molecular Dynamics method and Lennard-Jones potential functions have been employed to model Liquid-Liquid Interfaces. The variation of the miscibilities between the two liquids is obtained by changing the interaction between the two atomic species. The resulting interfaces have a thickness of about three atomic diameters and are stable on the time scale of the simulation. They have been characterized by the density and pressure profiles. The interfacial tension has also been computed and is of the order of magnitude of experimental values. The diffusion process is anisotropic in the interfacial region: the transverse diffusion coefficient (parallelly to the interface) is higher than the normal one. A qualitative explanation of this behaviour is suggested by considering the pressure tensor. The second part of this work, performed by Molecular Dynamics in the canonical ensemble, is devoted to the kinetic study of the transfer of a solute through the interface. A model of a symmetric interface with an atomic solute has been used. The interaction potential between the solute and the solvents has been built in order to obtain an activation barrier to the transfer. We have computed the mean force exerted by the solvent on the solute as a function of its distance to the interface. The resulting mean force potential corresponds to a free energy difference. The height of the energy barrier involved is about 4 kT. The potential energy and entropy profiles have also been calculated and discussed. The diffusion coefficient of the solute has been computed by equilibrium and non-equilibrium methods. We deduced the friction coefficient of the solvent, which is essential to determine the Kramers transmission coefficient. This coefficient is compared to the one obtained by simulation. Finally, the solute transfer rate constant has been calculated. (author) [fr

  9. 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.

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

    KAUST Repository

    Ahmed, Ghada H.; Liu, Jiakai; Parida, Manas R.; Banavoth, Murali; Bose, Riya; AlYami, Noktan; Hedhili, Mohamed N.; Peng, Wei; Pan, Jun; Besong, Tabot M.D.; Bakr, Osman; Mohammed, Omar F.

    2016-01-01

    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.

  11. SU-E-P-59: A Graphical Interface for XCAT Phantom Configuration, Generation and Processing

    International Nuclear Information System (INIS)

    Myronakis, M; Cai, W; Dhou, S; Cifter, F; Lewis, J; Hurwitz, M

    2015-01-01

    Purpose: To design a comprehensive open-source, publicly available, graphical user interface (GUI) to facilitate the configuration, generation, processing and use of the 4D Extended Cardiac-Torso (XCAT) phantom. Methods: The XCAT phantom includes over 9000 anatomical objects as well as respiratory, cardiac and tumor motion. It is widely used for research studies in medical imaging and radiotherapy. The phantom generation process involves the configuration of a text script to parameterize the geometry, motion, and composition of the whole body and objects within it, and to generate simulated PET or CT images. To avoid the need for manual editing or script writing, our MATLAB-based GUI uses slider controls, drop-down lists, buttons and graphical text input to parameterize and process the phantom. Results: Our GUI can be used to: a) generate parameter files; b) generate the voxelized phantom; c) combine the phantom with a lesion; d) display the phantom; e) produce average and maximum intensity images from the phantom output files; f) incorporate irregular patient breathing patterns; and f) generate DICOM files containing phantom images. The GUI provides local help information using tool-tip strings on the currently selected phantom, minimizing the need for external documentation. The DICOM generation feature is intended to simplify the process of importing the phantom images into radiotherapy treatment planning systems or other clinical software. Conclusion: The GUI simplifies and automates the use of the XCAT phantom for imaging-based research projects in medical imaging or radiotherapy. This has the potential to accelerate research conducted with the XCAT phantom, or to ease the learning curve for new users. This tool does not include the XCAT phantom software itself. We would like to acknowledge funding from MRA, Varian Medical Systems Inc

  12. SU-E-P-59: A Graphical Interface for XCAT Phantom Configuration, Generation and Processing

    Energy Technology Data Exchange (ETDEWEB)

    Myronakis, M; Cai, W; Dhou, S; Cifter, F; Lewis, J [Brigham and Women’s Hospital, Boston, MA (United States); Hurwitz, M [Newton, MA (United States)

    2015-06-15

    Purpose: To design a comprehensive open-source, publicly available, graphical user interface (GUI) to facilitate the configuration, generation, processing and use of the 4D Extended Cardiac-Torso (XCAT) phantom. Methods: The XCAT phantom includes over 9000 anatomical objects as well as respiratory, cardiac and tumor motion. It is widely used for research studies in medical imaging and radiotherapy. The phantom generation process involves the configuration of a text script to parameterize the geometry, motion, and composition of the whole body and objects within it, and to generate simulated PET or CT images. To avoid the need for manual editing or script writing, our MATLAB-based GUI uses slider controls, drop-down lists, buttons and graphical text input to parameterize and process the phantom. Results: Our GUI can be used to: a) generate parameter files; b) generate the voxelized phantom; c) combine the phantom with a lesion; d) display the phantom; e) produce average and maximum intensity images from the phantom output files; f) incorporate irregular patient breathing patterns; and f) generate DICOM files containing phantom images. The GUI provides local help information using tool-tip strings on the currently selected phantom, minimizing the need for external documentation. The DICOM generation feature is intended to simplify the process of importing the phantom images into radiotherapy treatment planning systems or other clinical software. Conclusion: The GUI simplifies and automates the use of the XCAT phantom for imaging-based research projects in medical imaging or radiotherapy. This has the potential to accelerate research conducted with the XCAT phantom, or to ease the learning curve for new users. This tool does not include the XCAT phantom software itself. We would like to acknowledge funding from MRA, Varian Medical Systems Inc.

  13. Modelling of windmill induction generators in dynamic simulation programs

    DEFF Research Database (Denmark)

    Akhmatov, Vladislav; Knudsen, Hans

    1999-01-01

    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....... 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...

  14. Role of centre vortices in dynamical mass generation

    International Nuclear Information System (INIS)

    Leinweber, Derek B.; Bowman, Patrick O.; Heller, Urs M.; Kusterer, Daniel-Jens; Langfeld, Kurt; Williams, Anthony G.

    2006-01-01

    The mass and renormalization functions of the nonperturbative quark propagator are studied in SU(3) gauge field theory with a Symanzik-improved gluon action and the AsqTad fermion action. Centre vortices in the gauge field are identified by fixing to maximal centre gauge. The role of centre vortices in dynamical mass generation is explored by removing centre vortices from the gauge fields and studying the associated changes in the quark propagator. We find that dynamical mass generation survives in the vortex-removed SU(3) gauge field theory despite the vanishing of the string tension and suppression of the gluon propagator in the infrared suggesting the possibility of decoupling dynamical mass generation from confinement

  15. Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study

    Science.gov (United States)

    Nikzad, Mohammadreza; Azimian, Ahmad Reza; Rezaei, Majid; Nikzad, Safoora

    2017-11-01

    Investigation of the effects of E-fields on the liquid-vapor interface is essential for the study of floating water bridge and wetting phenomena. The present study employs the molecular dynamics method to investigate the effects of parallel and perpendicular E-fields on the water liquid-vapor interface. For this purpose, density distribution, number of hydrogen bonds, molecular orientation, and surface tension are examined to gain a better understanding of the interface structure. Results indicate enhancements in parallel E-field decrease the interface width and number of hydrogen bonds, while the opposite holds true in the case of perpendicular E-fields. Moreover, perpendicular fields disturb the water structure at the interface. Given that water molecules tend to be parallel to the interface plane, it is observed that perpendicular E-fields fail to realign water molecules in the field direction while the parallel ones easily do so. It is also shown that surface tension rises with increasing strength of parallel E-fields, while it reduces in the case of perpendicular E-fields. Enhancement of surface tension in the parallel field direction demonstrates how the floating water bridge forms between the beakers. Finally, it is found that application of external E-fields to the liquid-vapor interface does not lead to uniform changes in surface tension and that the liquid-vapor interfacial tension term in Young's equation should be calculated near the triple-line of the droplet. This is attributed to the multi-directional nature of the droplet surface, indicating that no constant value can be assigned to a droplet's surface tension in the presence of large electric fields.

  16. Thermal boundary resistance at Si/Ge interfaces by molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Tianzhuo Zhan

    2015-04-01

    Full Text Available In this study, we investigated the temperature dependence and size effect of the thermal boundary resistance at Si/Ge interfaces by non-equilibrium molecular dynamics (MD simulations using the direct method with the Stillinger-Weber potential. The simulations were performed at four temperatures for two simulation cells of different sizes. The resulting thermal boundary resistance decreased with increasing temperature. The thermal boundary resistance was smaller for the large cell than for the small cell. Furthermore, the MD-predicted values were lower than the diffusion mismatch model (DMM-predicted values. The phonon density of states (DOS was calculated for all the cases to examine the underlying nature of the temperature dependence and size effect of thermal boundary resistance. We found that the phonon DOS was modified in the interface regions. The phonon DOS better matched between Si and Ge in the interface region than in the bulk region. Furthermore, in interface Si, the population of low-frequency phonons was found to increase with increasing temperature and cell size. We suggest that the increasing population of low-frequency phonons increased the phonon transmission coefficient at the interface, leading to the temperature dependence and size effect on thermal boundary resistance.

  17. Theory of control of the dynamics of the interface between stationary and flying qubits

    International Nuclear Information System (INIS)

    Yao Wang; Liu Renbao; Sham, L J

    2005-01-01

    We present a scheme of control for the arbitrary interplay between a stationary qubit and a flying qubit (carried by a single-photon wavepacket) at a quantum interface composed of a three-level system coupled to a continuum through a cavity. It can be used for generation or reception of an arbitrarily shaped single-photon wavepacket. The generation process can also be controlled to create entanglement between the stationary qubit and flying qubit. The generation and reception operation can be combined to perform quantum network operations such as transfer, swap and entanglement creation for qubits at distant nodes

  18. 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.

  19. Second harmonic generation study of malachite green adsorption at the interface between air and an electrolyte solution: observing the effect of excess electrical charge density at the interface.

    Science.gov (United States)

    Song, Jinsuk; Kim, Mahn Won

    2010-03-11

    Understanding the differential adsorption of ions at the interface of an electrolyte solution is very important because it is closely related, not only to the fundamental aspects of biological systems, but also to many industrial applications. We have measured the excess interfacial negative charge density at air-electrolyte solution interfaces by using resonant second harmonic generation of oppositely charged probe molecules. The excess charge density increased with the square root of the bulk electrolyte concentration. A new adsorption model that includes the electrostatic interaction between adsorbed molecules is proposed to explain the measured adsorption isotherm, and it is in good agreement with the experimental results.

  20. Dynamics of interface in three-dimensional anisotropic bistable reaction-diffusion system

    International Nuclear Information System (INIS)

    He Zhizhu; Liu, Jing

    2010-01-01

    This paper presents a theoretical investigation of dynamics of interface (wave front) in three-dimensional (3D) reaction-diffusion (RD) system for bistable media with anisotropy constructed by means of anisotropic surface tension. An equation of motion for the wave front is derived to carry out stability analysis of transverse perturbations, which discloses mechanism of pattern formation such as labyrinthine in 3D bistable media. Particularly, the effects of anisotropy on wave propagation are studied. It was found that, sufficiently strong anisotropy can induce dynamical instabilities and lead to breakup of the wave front. With the fast-inhibitor limit, the bistable system can further be described by a variational dynamics so that the boundary integral method is adopted to study the dynamics of wave fronts.

  1. Recoil generated radiotracers in studies of molecular dynamics

    International Nuclear Information System (INIS)

    Spicer, L.D.

    1981-01-01

    This chapter summarizes many of the contributions that the recoil technique of generating excited radiotracer atoms in the presence of a thermal environment is making to the field of chemical dynamics. Specific topics discussed critically include characterization of the generation and behavior of excited molecules including fragmentation kinetics and energy transfer, measurement of thermal and hot kinetic parameters, and studies of reaction mechanisms and stereochemistry as a function of reaction energy. Distinctive features that provide unique approaches to dynamical problems are evaluated in detail and the complementarity with more conventional techniques is addressed. Prospects for future applications are also presented

  2. 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

  3. 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.

  4. The wave-based substructuring approach for the efficient description of interface dynamics in substructuring

    Science.gov (United States)

    Donders, S.; Pluymers, B.; Ragnarsson, P.; Hadjit, R.; Desmet, W.

    2010-04-01

    In the vehicle design process, design decisions are more and more based on virtual prototypes. Due to competitive and regulatory pressure, vehicle manufacturers are forced to improve product quality, to reduce time-to-market and to launch an increasing number of design variants on the global market. To speed up the design iteration process, substructuring and component mode synthesis (CMS) methods are commonly used, involving the analysis of substructure models and the synthesis of the substructure analysis results. Substructuring and CMS enable efficient decentralized collaboration across departments and allow to benefit from the availability of parallel computing environments. However, traditional CMS methods become prohibitively inefficient when substructures are coupled along large interfaces, i.e. with a large number of degrees of freedom (DOFs) at the interface between substructures. The reason is that the analysis of substructures involves the calculation of a number of enrichment vectors, one for each interface degree of freedom (DOF). Since large interfaces are common in vehicles (e.g. the continuous line connections to connect the body with the windshield, roof or floor), this interface bottleneck poses a clear limitation in the vehicle noise, vibration and harshness (NVH) design process. Therefore there is a need to describe the interface dynamics more efficiently. This paper presents a wave-based substructuring (WBS) approach, which allows reducing the interface representation between substructures in an assembly by expressing the interface DOFs in terms of a limited set of basis functions ("waves"). As the number of basis functions can be much lower than the number of interface DOFs, this greatly facilitates the substructure analysis procedure and results in faster design predictions. The waves are calculated once from a full nominal assembly analysis, but these nominal waves can be re-used for the assembly of modified components. The WBS approach thus

  5. 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.

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

    KAUST Repository

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

    2013-01-01

    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. © 2014 Macmillan Publishers Limited.

  7. Total internal reflection second-harmonic generation: probing the alkane water interface

    International Nuclear Information System (INIS)

    Conboy, J.C.; Daschbach, J.L.; Richmond, G.L.

    1994-01-01

    Total internal reflection Second-Harmonic Generation (SHG) has been used to study a series of neat n-alkane/water interfaces. Polarization and incident angular-dependent measurements of the SH response show good agreement with theoretical predictions. Analysis of the incident and polarization angular-dependent SH response allows for determination of the nonlinear optical properties of molecules comprising the interfacial region. Based on Kleinman symmetry, the measured surface nonlinear susceptibilities suggest a high degree of interfacial order for octane and decane with less order indicated by the odd carbon n-alkanes examined, heptane and nonane. The SH response in reflection and transmission has been measured under a Total Internal Reflection (TIR) of the fundamental. The measured nonlinear susceptibilities in each case are found to be identical. (orig.)

  8. [Research on fractal tones generating method for tinnitus rehabilitation based on musical instrument digital interface technology].

    Science.gov (United States)

    Wang, Lu; He, Peiyu; Pan, Fan

    2014-08-01

    Tinnitus is a subjective sensation of sound without external stimulation. It has become ubiquitous and has therefore aroused much attention in recent years. According to the survey, ameliorating tinnitus based on special music and reducing pressure have good effects on the treatment of it. Meantime, vicious cycle chains between tinnitus and bad feelings have been broken. However, tinnitus therapy has been restricted by using looping music. Therefore, a method of generating fractal tones based on musical instrument digital interface (MIDI) technology and pink noise has been proposed in this paper. The experimental results showed that the fractal fragments were self-similar, incompletely reduplicate, and no sudden changes in pitches and would have a referential significance for tinnitus therapy.

  9. Bulk quadrupole and interface dipole contribution for second harmonic generation in Si(111)

    International Nuclear Information System (INIS)

    Reitböck, Cornelia; Stifter, David; Alejo-Molina, Adalberto; Hingerl, Kurt; Hardhienata, Hendradi

    2016-01-01

    The second harmonic generation (SHG) response was measured for arbitrarily oriented linear input polarization on Si(111) surfaces in rotational anisotropy experiments. We show for the first time, using the simplified bond hyperpolarizability model (SBHM), that the observed angular shifts of the nonlinear peaks and symmetry features—related to changes in the input polarization—help to identify the corresponding interface dipolar and bulk quadrupolar SHG sources, yielding excellent agreement with the experiment. Additionally, we evaluate for the s-in/p-out (sp) and p-in/p-out (pp)-polarization SHG intensities the contributions from the individual Si bonds. Furthermore, a relation between the four parameters arising from SBHM and six coefficients of the phenomenological SHG theory needed to reproduce experimental data is established. (paper)

  10. 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.

  11. Interface model coupling in fluid dynamics: application to two-phase flows

    International Nuclear Information System (INIS)

    Galie, Th.

    2009-03-01

    This thesis is devoted to the study of interface model coupling problems in space between different models of compressible flows. We consider one-dimensional problems where the interface is sharp, fixed and separating two regions of space corresponding to the two coupled models. Our goal is to define a coupling condition at the interface and to solve numerically the coupling problem with this condition. After a state of art on the interface model coupling of hyperbolic systems of conservation laws, we propose a new coupling condition by adding in the equations of the coupled problem a measure source term at the interface. We first suppose a given constant weight associated to this source term. Two Riemann solvers are developed and one of them is based on a relaxation approach preserving equilibrium solutions of the coupled problem. This relaxation method is then used in an optimization problem, defined by several motivations at the interface, which permits to calculate a time dynamical weight. In a second part, we develop an approached Riemann solver for a two-phase two-pressure model in the particular case of a two-phase isentropic flow. Such a model contains non conservative terms that we write under the form of measure source terms. The previous relaxation method is thus extended to the case of the two-phase two-pressure model with an a priori estimation of the non conservative term contributions. The method allows us to solve, in the next and last chapter, the coupling problem of a two-fluid two-pressure model with a drift-flux model thanks to the father model approach. (authors)

  12. 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. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Dynamic Stability of the Rate, State, Temperature, and Pore Pressure Friction Model at a Rock Interface

    Science.gov (United States)

    Sinha, Nitish; Singh, Arun K.; Singh, Trilok N.

    2018-05-01

    In this article, we study numerically the dynamic stability of the rate, state, temperature, and pore pressure friction (RSTPF) model at a rock interface using standard spring-mass sliding system. This particular friction model is a basically modified form of the previously studied friction model namely the rate, state, and temperature friction (RSTF). The RSTPF takes into account the role of thermal pressurization including dilatancy and permeability of the pore fluid due to shear heating at the slip interface. The linear stability analysis shows that the critical stiffness, at which the sliding becomes stable to unstable or vice versa, increases with the coefficient of thermal pressurization. Critical stiffness, on the other hand, remains constant for small values of either dilatancy factor or hydraulic diffusivity, but the same decreases as their values are increased further from dilatancy factor (˜ 10^{ - 4} ) and hydraulic diffusivity (˜ 10^{ - 9} {m}2 {s}^{ - 1} ) . Moreover, steady-state friction is independent of the coefficient of thermal pressurization, hydraulic diffusivity, and dilatancy factor. The proposed model is also used for predicting time of failure of a creeping interface of a rock slope under the constant gravitational force. It is observed that time of failure decreases with increase in coefficient of thermal pressurization and hydraulic diffusivity, but the dilatancy factor delays the failure of the rock fault under the condition of heat accumulation at the creeping interface. Moreover, stiffness of the rock-mass also stabilizes the failure process of the interface as the strain energy due to the gravitational force accumulates in the rock-mass before it transfers to the sliding interface. Practical implications of the present study are also discussed.

  14. Power electronic solutions for interfacing offshore wind turbine generators to medium voltage DC collection grids

    Science.gov (United States)

    Daniel, Michael T.

    Here in the early 21st century humanity is continuing to seek improved quality of life for citizens throughout the world. This global advancement is providing more people than ever with access to state-of-the-art services in areas such as transportation, entertainment, computing, communication, and so on. Providing these services to an ever-growing population while considering the constraints levied by continuing climate change will require new frontiers of clean energy to be developed. At the time of this writing, offshore wind has been proven as both a politically and economically agreeable source of clean, sustainable energy by northern European nations with many wind farms deployed in the North, Baltic, and Irish Seas. Modern offshore wind farms are equipped with an electrical system within the farm itself to aggregate the energy from all turbines in the farm before it is transmitted to shore. This collection grid is traditionally a 3-phase medium voltage alternating current (MVAC) system. Due to reactive power and other practical constraints, it is preferable to use a medium voltage direct current (MVDC) collection grid when siting farms >150 km from shore. To date, no offshore wind farm features an MVDC collection grid. However, MVDC collection grids are expected to be deployed with future offshore wind farms as they are sited further out to sea. In this work it is assumed that many future offshore wind farms may utilize an MVDC collection grid to aggregate electrical energy generated by individual wind turbines. As such, this work presents both per-phase and per-pole power electronic converter systems suitable for interfacing individual wind turbines to such an MVDC collection grid. Both interfaces are shown to provide high input power factor at the wind turbine while providing DC output current to the MVDC grid. Common mode voltage stress and circulating currents are investigated, and mitigation strategies are provided for both interfaces. A power sharing

  15. Modeling and dynamic simulation of U-tube steam generator

    International Nuclear Information System (INIS)

    Cui Zhenghua; Jia Dounan; Chen Xuejun; Yu Erjun

    1992-01-01

    An accurate and simple dynamic mathematical model of U-tube steam generator is presented. It is solved by Adams method and Gear method respectively. The results of this model are in good agreements with that of Kerlin's model which has been validated by the tests. And the two calculating methods are compared

  16. Exotic dynamically generated baryons with negative charm quantum number

    NARCIS (Netherlands)

    Gamermann, D.; Garcia-Recio, C.; Nieves, J.; Salcedo, L. L.; Tolos, L.

    2010-01-01

    Following a model based on the SU(8) symmetry that treats heavy pseudoscalars and heavy vector mesons on an equal footing, as required by heavy quark symmetry, we study the interaction of baryons and mesons in coupled channels within an unitary approach that generates dynamically poles in the

  17. Technicolor and the asymptotic behavior of dynamically generated masses

    International Nuclear Information System (INIS)

    Natale, A.A.

    1984-01-01

    Arguments are given in favor of a hard asymptotic behavior of dynamically generated masses, its consequences for technicolor models are analyzed and a model is proposed, where effects of flavor changing neutral currents are highly supressed and pseudo Goldstone bosons get masses of O(30-90) GeV. (Author) [pt

  18. Dynamic mass generation and renormalizations in quantum field theories

    International Nuclear Information System (INIS)

    Miransky, V.A.

    1979-01-01

    It is shown that the dynamic mass generation can destroy the multiplicative renormalization relations and lead to new type divergences in the massive phase. To remove these divergences the values of the bare coupling constants must be fixed. The phase diagrams of gauge theories are discussed

  19. 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.

  20. Dynamic Parameter Identification of Tool-Spindle Interface Based on RCSA and Particle Swarm Optimization

    OpenAIRE

    Erhua Wang; Bo Wu; Youmin Hu; Shuzi Yang; Yao Cheng

    2013-01-01

    In order to ensure the stability of machining processes, the tool point frequency response functions (FRFs) should be obtained initially. By the receptance coupling substructure analysis (RCSA), the tool point FRFs can be generated quickly for any combination of holder and tool without the need of repeated measurements. A major difficulty in the sub-structuring analysis is to determine the connection parameters at the tool-holder interface. This study proposed an identification method to reco...

  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. Dynamic Sensing of Localized Corrosion at the Metal/Solution Interface

    Directory of Open Access Journals (Sweden)

    Shenhao Chen

    2012-04-01

    Full Text Available A Mach-Zehnder interferometer is employed to detect localized corrosion at the metal/solution interface in the potentiodynamic sweep of the iron electrode in solutions. During the electrochemical reactions, local variations of the electrolyte’s refractive index, which correlate with the concentration of dissolved species, change the optical path length (OPL of the object beam when the beam passes through the electrolyte. The distribution of the OPL difference was obtained to present the concentration change of the metal ions visually, which enable direct evidence of corrosion processes. The OPL difference distribution shows localized and general corrosion during the anodic dissolution of the iron electrode in solutions with and without chloride ions, respectively. This method provides an approach for dynamic detection of localized corrosion at the metal/solution interface.

  3. Managing the interface - An approach through the complexity of the collaborative process of design, integration and realization: a transactional model of the interface actor and dynamics of exchange spaces

    International Nuclear Information System (INIS)

    Nicquevert, B.

    2012-01-01

    In large projects such as particle accelerators or detectors, interfaces and boundaries reveal themselves to be both critical and underestimated. The technical manager, an actor among others, finds himself placed at network nodes where he must set up exchanges spaces in order to generate collaborative behaviours. Starting with case studies from the field of CERN, the thesis follows three principles based on the dia-logical, the hologramic and the self-eco-organization principles, as expanded in the writings on complexity. It puts forward an original methodological matrix construction leading to a transactional model of the interface actor. The collaborative exchanges spaces builds itself as a place for the dynamic transformation of the interface actor into a boundary actor. Intermediate objects, created during the design / integration process, are simultaneously transformed into boundary objects. They are instrumental in the realization of the product: this takes place in the framework of the project which has been determined through a recursive process. The interest generated by such a global and combined approach of this dynamic process leads to the proposal of a 'hyper-compass', with the aim of providing the means for the technical manager to orient his 'acting ↔ thinking'. (author)

  4. Ultrafast third-harmonic generation from textured aluminum nitride-sapphire interfaces

    International Nuclear Information System (INIS)

    Stoker, D. S.; Keto, J. W.; Baek, J.; Wang, W.; Becker, M. F.; Kovar, D.

    2006-01-01

    We measured and modeled third-harmonic generation (THG) from an AlN thin film on sapphire using a time-domain approach appropriate for ultrafast lasers. Second-harmonic measurements indicated that polycrystalline AlN contains long-range crystal texture. An interface model for third-harmonic generation enabled an analytical representation of scanning THG (z-scan) experiments. Using it and accounting for Fresnel reflections, we measured the AlN-sapphire susceptibility ratio and estimated the susceptibility for aluminum nitride, χ xxxx (3) (3ω;ω,ω,ω)=1.52±0.25x10 -13 esu. The third-harmonic (TH) spectrum strongly depended on the laser focus position and sample thickness. The amplitude and phase of the frequency-domain interference were fit to the Fourier transform of the calculated time-domain field to improve the accuracy of several experimental parameters. We verified that the model works well for explaining TH signal amplitudes and spectral phase. Some anomalous features in the TH spectrum were observed, which we attributed to nonparaxial effects

  5. Dynamic Parameter Identification of Tool-Spindle Interface Based on RCSA and Particle Swarm Optimization

    Directory of Open Access Journals (Sweden)

    Erhua Wang

    2013-01-01

    Full Text Available In order to ensure the stability of machining processes, the tool point frequency response functions (FRFs should be obtained initially. By the receptance coupling substructure analysis (RCSA, the tool point FRFs can be generated quickly for any combination of holder and tool without the need of repeated measurements. A major difficulty in the sub-structuring analysis is to determine the connection parameters at the tool-holder interface. This study proposed an identification method to recognize the connection parameters at the tool-holder interface by using RCSA and particle swarm optimization (PSO. In this paper, the XHK machining center is divided into two components, which are the tool and the spindle assembly firstly. After that, the end point FRFs of the tool are achieved by mode superposition method. The end receptances of the spindle assembly with complicated structure are obtained by impacting test method. Through translational and rotational springs and dampers, the tool point FRF of the machining center is obtained by coupling the two components. Finally, PSO is adopted to identify the connection parameters at the tool-holder interface by minimizing the difference between the predicted and the measured tool point FRFs. Comparison results between the predicted and measured tool point FRFs show a good agreement and demonstrate that the identification method is valid in the identification of connection parameters at the tool-holder interface.

  6. 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.

  7. Differential effects of fine root morphology on water dynamics in the root-soil interface

    Science.gov (United States)

    DeCarlo, K. F.; Bilheux, H.; Warren, J.

    2017-12-01

    Soil water uptake form plants, particularly in the rhizosphere, is a poorly understood question in the plant and soil sciences. Our study analyzed the role of belowground plant morphology on soil structural and water dynamics of 5 different plant species (juniper, grape, maize, poplar, maple), grown in sandy soils. Of these, the poplar system was extended to capture drying dynamics. Neutron radiography was used to characterize in-situ dynamics of the soil-water-plant system. A joint map of root morphology and soil moisture was created for the plant systems using digital image processing, where soil pixels were connected to associated root structures via minimum distance transforms. Results show interspecies emergent behavior - a sigmoidal relationship was observed between root diameter and bulk/rhizosphere soil water content difference. Extending this as a proxy for extent of rhizosphere development with root age, we observed a logistic growth pattern for the rhizosphere: minimal development in the early stages is superceded by rapid onset of rhizosphere formation, which then stabilizes/decays with the likely root suberization. Dynamics analysis of water content differences between the root/rhizosphere, and rhizosphere/bulk soil interface highlight the persistently higher water content in the root at all water content and root size ranges. At the rhizosphere/bulk soil interface, we observe a shift in soil water dynamics by root size: in super fine roots, we observe that water content is primarily lower in the rhizosphere under wetter conditions, which then gradually increases to a relatively higher water content under drier conditions. This shifts to a persistently higher rhizosphere water content relative to bulk soil in both wet/dry conditions with increased root size, suggesting that, by size, the finest root structures may contribute the most to total soil water uptake in plants.

  8. 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.

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

    DEFF Research Database (Denmark)

    Elsman, Martin; Schack-Nielsen, Anders

    2014-01-01

    We present the concept of typelets, a specification technique for dynamic graphical user interfaces (GUIs) based on types. The technique is implemented in a dialect of ML, called MLFi (MLFi is a derivative of OCaml, extended by LexiFi with extensions targeted at the financial industry), which...... specification language allows layout programmers (e.g., end-users) to reorganize layouts in a type-safe way without being allowed to alter the rule machinery. The resulting framework is highly flexible and allows for creating highly maintainable modules. It is used with success in the context of SimCorp's high...

  10. DLSanalysis.org: a web interface for analysis of dynamic light scattering data.

    Science.gov (United States)

    Hansen, Steen

    2018-03-01

    A web interface ( www.DLSanalysis.org ) for indirect Laplace transformation of dynamic light scattering data is presented. When experimental data are uploaded to the server they are processed in a few seconds, and the result is displayed on the screen in the form of a size distribution together with the experimental data and the fit to the data. No other user input than the experimental data is necessary, but various options for the analysis may be selected. No local installation of software or registration is necessary. The result of the analysis can be downloaded.

  11. Dynamical generation of maximally entangled states in two identical cavities

    International Nuclear Information System (INIS)

    Alexanian, Moorad

    2011-01-01

    The generation of entanglement between two identical coupled cavities, each containing a single three-level atom, is studied when the cavities exchange two coherent photons and are in the N=2,4 manifolds, where N represents the maximum number of photons possible in either cavity. The atom-photon state of each cavity is described by a qutrit for N=2 and a five-dimensional qudit for N=4. However, the conservation of the total value of N for the interacting two-cavity system limits the total number of states to only 4 states for N=2 and 8 states for N=4, rather than the usual 9 for two qutrits and 25 for two five-dimensional qudits. In the N=2 manifold, two-qutrit states dynamically generate four maximally entangled Bell states from initially unentangled states. In the N=4 manifold, two-qudit states dynamically generate maximally entangled states involving three or four states. The generation of these maximally entangled states occurs rather rapidly for large hopping strengths. The cavities function as a storage of periodically generated maximally entangled states.

  12. Dynamic and control of a once through steam generator

    International Nuclear Information System (INIS)

    Gomes, Arivaldo Vicente

    1979-01-01

    This paper presents a non linear distributed parameter model for the dynamics and feedback control of a large countercurrent heat exchanger used as a once through steam generator for a breeder reactor power plant. A convergent, implicit method has been developed to solve simultaneously the equations of conservation of mass, momentum and energy. The model, applicable to heat exchanger systems in general, has been used specifically to study the performance of a once-through steam generator with respect to its load following ability and stability of throttle steam temperature and pressure. (author)

  13. Generating spatiotemporal joint torque patterns from dynamical synchronization of distributed pattern generators

    Directory of Open Access Journals (Sweden)

    Alex Pitti

    2009-10-01

    Full Text Available Pattern generators found in the spinal cords are no more seen as simple rhythmic oscillators for motion control. Indeed, they achieve flexible and dynamical coordination in interaction with the body and the environment dynamics to rise motor synergies. Discovering the mechanisms underlying the control of motor synergies constitute an important research question not only for neuroscience but also for robotics: the motors coordination of high dimensional robotic systems is still a drawback and new control methods based on biological solutions may reduce their overall complexity. We propose to model the flexible combination of motor synergies in embodied systems via partial phase synchronization of distributed chaotic systems; for specific coupling strength, chaotic systems are able to phase synchronize their dynamics to the resonant frequencies of one external force. We take advantage of this property to explore and exploit the intrinsic dynamics of one specified embodied system. In two experiments with bipedal walkers, we show how motor synergies emerge when the controllers phase synchronize to the body’s dynamics, entraining it to its intrinsic behavioral patterns. This stage is characterized by directed information flow from the sensors to the motors exhibiting the optimal situation when the body dynamics drive the controllers (mutual entrainment. Based on our results, we discuss the relevance of our findings for modeling the modular control of distributed pattern generators exhibited in the spinal cords, and for exploring the motor synergies in robots.

  14. 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.

  15. 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

  16. Seismic modeling with radial basis function-generated finite differences (RBF-FD) – a simplified treatment of interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Martin, Bradley, E-mail: brma7253@colorado.edu; Fornberg, Bengt, E-mail: Fornberg@colorado.edu

    2017-04-15

    In a previous study of seismic modeling with radial basis function-generated finite differences (RBF-FD), we outlined a numerical method for solving 2-D wave equations in domains with material interfaces between different regions. The method was applicable on a mesh-free set of data nodes. It included all information about interfaces within the weights of the stencils (allowing the use of traditional time integrators), and was shown to solve problems of the 2-D elastic wave equation to 3rd-order accuracy. In the present paper, we discuss a refinement of that method that makes it simpler to implement. It can also improve accuracy for the case of smoothly-variable model parameter values near interfaces. We give several test cases that demonstrate the method solving 2-D elastic wave equation problems to 4th-order accuracy, even in the presence of smoothly-curved interfaces with jump discontinuities in the model parameters.

  17. Dynamical mass generation in the continuum Thirring model

    International Nuclear Information System (INIS)

    Girardello, L.; Immirzi, G.; Rossi, P.; Massachusetts Inst. of Tech., Cambridge; Massachusetts Inst. of Tech., Cambridge

    1982-01-01

    We study the renormalization of the Thirring model in the neighbourhood of μ = 0,g = -π/2, and find that on the trajectory which tends to this point when the scale goes to infinity the behaviour of the model reproduces what one obtains decomposing the N = 2 Gross-Neveu model. The existence of this trajectory is consistent with the dynamical mass generation found by McCoy and Wu in the discrete version of the massless model. (orig.)

  18. A Dynamic Wind Generation Model for Power Systems Studies

    OpenAIRE

    Estanqueiro, Ana

    2007-01-01

    In this paper, a wind park dynamic model is presented together with a base methodology for its application to power system studies. This detailed wind generation model addresses the wind turbine components and phenomena more relevant to characterize the power quality of a grid connected wind park, as well as the wind park response to the grid fast perturbations, e.g., low voltage ride through fault. The developed model was applied to the operating conditions of the selected sets of wind turbi...

  19. Steam generator fitted with a dynamic draining device

    International Nuclear Information System (INIS)

    Chaix, J.E.

    1982-01-01

    This generator has, at its upper part, at least one drying structure for holding the water carried with the steam and communicating at its lower part with at least one discharge pipe for draining off the water, each pipe communicating with a dynamic draining device capable of creating a depression in order to suck up the water contained in the drying structure. Application is for pressurized water nuclear reactors [fr

  20. Dynamic participation of doubly fed induction generator in automatic generation control

    Energy Technology Data Exchange (ETDEWEB)

    Bhatt, Praghnesh [Department of Electrical Engineering, Charotar Institute of Technology, Changa, Gujarat-388421 (India); Roy, Ranjit [Department of Electrical Engineering, S.V. National Institute of Technology, Surat, Gujarat-395007 (India); Ghoshal, S.P. [Department of Electrical Engineering, National Institute of Technology, Durgapur, West Bengal-713209 (India)

    2011-04-15

    Increasing levels of wind generation have resulted in an urgent need for the assessment of their impact on frequency control of power systems. The displacement of conventional generation with wind generation will result in erosion of system frequency. The paper analyzed the dynamic participation of doubly fed induction generator (DFIG) to system frequency responses of two-area interconnected power system having variety of conventional generating units. Frequency control support function responding proportionally to frequency deviation is proposed to take out the kinetic energy of turbine blades in order to improve the frequency response of the system. Impacts of different wind penetrations in the system and varying active power support from wind farm on frequency control have been investigated. Integral gains of AGC loop are optimized through craziness-based particle swarm optimization (CRPSO) in order to have optimal transient responses of area frequencies, tie-line power deviation and DFIG parameters. (author)

  1. Does dynamic stability govern propulsive force generation in human walking?

    Science.gov (United States)

    Browne, Michael G; Franz, Jason R

    2017-11-01

    Before succumbing to slower speeds, older adults may walk with a diminished push-off to prioritize stability over mobility. However, direct evidence for trade-offs between push-off intensity and balance control in human walking, independent of changes in speed, has remained elusive. As a critical first step, we conducted two experiments to investigate: (i) the independent effects of walking speed and propulsive force ( F P ) generation on dynamic stability in young adults, and (ii) the extent to which young adults prioritize dynamic stability in selecting their preferred combination of walking speed and F P generation. Subjects walked on a force-measuring treadmill across a range of speeds as well as at constant speeds while modulating their F P according to a visual biofeedback paradigm based on real-time force measurements. In contrast to improvements when walking slower, walking with a diminished push-off worsened dynamic stability by up to 32%. Rather, we find that young adults adopt an F P at their preferred walking speed that maximizes dynamic stability. One implication of these findings is that the onset of a diminished push-off in old age may independently contribute to poorer balance control and precipitate slower walking speeds.

  2. Solutal convection induced by dissolution. Influence on erosion dynamics and interface shaping.

    Science.gov (United States)

    Berhanu, Michael; Philippi, Julien; Cohen, Caroline; Derr, Julien; Courrech du Pont, Sylvain

    2017-04-01

    Rock fractures invaded by a water flow, are often subjected to dissolution, which let grow and evolve the initial fracture network, by evacuating the eroded minerals under a solute form. In the case of fast kinetic of dissolution, local erosion rate is set by the advection of the solute. The erosion velocity decreases indeed with the solute concentration at the interface and vanishes when this concentration reaches the saturation value. Even in absence of an imposed or external flow, advection can drive the dissolution, when buoyancy effects due to gravity induce a solutal convection flow, which controls the erosive dynamics and modifies the shape of the dissolving interface. Here, we investigate using model experiments with fast dissolving materials and numerical simulations in simplified situations, solutal convection induced by dissolution. Results are interpreted regarding a linear stability analysis of the corresponding solutal Rayleigh-Benard instability. A dissolving surface is suspended above a water height, initially at rest. In a first step, solute flux is transported through a growing diffusion layer. Then after an onset time, once the layer exceeds critical width, convection flow starts under the form of falling plumes. A dynamic equilibrium results in average from births and deaths of intermittent plumes, setting the size of the solute concentration boundary layer at the interface and thus the erosion velocity. Solutal convection can also induce a pattern on the dissolving interface. We show experimentally with suspended and inclined blocks of salt and sugar, that in a linear stage, the first wavelength of the dissolution pattern corresponds to the wavelength of the convection instability. Then pattern evolves to more complex shapes due to non-linear interactions between the flow and the eroded interface. More generally, we inquire what are the conditions to observe a such solutal convection instability in geological situations and if the properties of

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

    International Nuclear Information System (INIS)

    Naujok, Philipp; Yulin, Sergiy; Müller, Robert; Kaiser, Norbert; Tünnermann, Andreas

    2016-01-01

    The interfaces in La/B_4C and LaN/B_4C 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_4C multilayer mirrors, whereas R = 58.1% was achieved with LaN/B_4C 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.

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

    KAUST Repository

    Holcombe, Thomas W.; Norton, Joseph E.; Rivnay, Jonathan; Woo, Claire; Goris, Ludwig J.; Piliego, Claudia; Griffini, Gianmarco; Sellinger, Alan; Bré das, Jean Luc; Salleo, Alberto; Frechet, Jean

    2011-01-01

    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.

  5. 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.

  6. Procedural generation of aesthetic patterns from dynamics and iteration processes

    Directory of Open Access Journals (Sweden)

    Gdawiec Krzysztof

    2017-12-01

    Full Text Available Aesthetic patterns are widely used nowadays, e.g., in jewellery design, carpet design, as textures and patterns on wallpapers, etc. Most of the work during the design stage is carried out by a designer manually. Therefore, it is highly useful to develop methods for aesthetic pattern generation. In this paper, we present methods for generating aesthetic patterns using the dynamics of a discrete dynamical system. The presented methods are based on the use of various iteration processes from fixed point theory (Mann, S, Noor, etc. and the application of an affine combination of these iterations. Moreover, we propose new convergence tests that enrich the obtained patterns. The proposed methods generate patterns in a procedural way and can be easily implemented on the GPU. The presented examples show that using the proposed methods we are able to obtain a variety of interesting patterns. Moreover, the numerical examples show that the use of the GPU implementation with shaders allows the generation of patterns in real time and the speed-up (compared with a CPU implementation ranges from about 1000 to 2500 times.

  7. Dynamic cluster generation for a fuzzy classifier with ellipsoidal regions.

    Science.gov (United States)

    Abe, S

    1998-01-01

    In this paper, we discuss a fuzzy classifier with ellipsoidal regions that dynamically generates clusters. First, for the data belonging to a class we define a fuzzy rule with an ellipsoidal region. Namely, using the training data for each class, we calculate the center and the covariance matrix of the ellipsoidal region for the class. Then we tune the fuzzy rules, i.e., the slopes of the membership functions, successively until there is no improvement in the recognition rate of the training data. Then if the number of the data belonging to a class that are misclassified into another class exceeds a prescribed number, we define a new cluster to which those data belong and the associated fuzzy rule. Then we tune the newly defined fuzzy rules in the similar way as stated above, fixing the already obtained fuzzy rules. We iterate generation of clusters and tuning of the newly generated fuzzy rules until the number of the data belonging to a class that are misclassified into another class does not exceed the prescribed number. We evaluate our method using thyroid data, Japanese Hiragana data of vehicle license plates, and blood cell data. By dynamic cluster generation, the generalization ability of the classifier is improved and the recognition rate of the fuzzy classifier for the test data is the best among the neural network classifiers and other fuzzy classifiers if there are no discrete input variables.

  8. Constraining dynamical neutrino mass generation with cosmological data

    Energy Technology Data Exchange (ETDEWEB)

    Koksbang, S.M.; Hannestad, S., E-mail: koksbang@phys.au.dk, E-mail: sth@phys.au.dk [Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark)

    2017-09-01

    We study models in which neutrino masses are generated dynamically at cosmologically late times. Our study is purely phenomenological and parameterized in terms of three effective parameters characterizing the redshift of mass generation, the width of the transition region, and the present day neutrino mass. We also study the possibility that neutrinos become strongly self-interacting at the time where the mass is generated. We find that in a number of cases, models with large present day neutrino masses are allowed by current CMB, BAO and supernova data. The increase in the allowed mass range makes it possible that a non-zero neutrino mass could be measured in direct detection experiments such as KATRIN. Intriguingly we also find that there are allowed models in which neutrinos become strongly self-interacting around the epoch of recombination.

  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. Pseudo-random number generation for Brownian Dynamics and Dissipative Particle Dynamics simulations on GPU devices

    International Nuclear Information System (INIS)

    Phillips, Carolyn L.; Anderson, Joshua A.; Glotzer, Sharon C.

    2011-01-01

    Highlights: → Molecular Dynamics codes implemented on GPUs have achieved two-order of magnitude computational accelerations. → Brownian Dynamics and Dissipative Particle Dynamics simulations require a large number of random numbers per time step. → We introduce a method for generating small batches of pseudorandom numbers distributed over many threads of calculations. → With this method, Dissipative Particle Dynamics is implemented on a GPU device without requiring thread-to-thread communication. - Abstract: Brownian Dynamics (BD), also known as Langevin Dynamics, and Dissipative Particle Dynamics (DPD) are implicit solvent methods commonly used in models of soft matter and biomolecular systems. The interaction of the numerous solvent particles with larger particles is coarse-grained as a Langevin thermostat is applied to individual particles or to particle pairs. The Langevin thermostat requires a pseudo-random number generator (PRNG) to generate the stochastic force applied to each particle or pair of neighboring particles during each time step in the integration of Newton's equations of motion. In a Single-Instruction-Multiple-Thread (SIMT) GPU parallel computing environment, small batches of random numbers must be generated over thousands of threads and millions of kernel calls. In this communication we introduce a one-PRNG-per-kernel-call-per-thread scheme, in which a micro-stream of pseudorandom numbers is generated in each thread and kernel call. These high quality, statistically robust micro-streams require no global memory for state storage, are more computationally efficient than other PRNG schemes in memory-bound kernels, and uniquely enable the DPD simulation method without requiring communication between threads.

  11. Tuning the Dynamics of Particles and Drops at Engineered Nanostructured Interfaces

    Science.gov (United States)

    Colosqui, Carlos; Checco, Antonio

    2015-11-01

    Harnessing the full potential of current nanofabrication capabilities requires significant progress in understanding non-equilibrium phenomena produced by nanoscale interfacial structure and thermal motion. In diverse colloidal systems relevant to complex fluids and soft materials, the nanoscale interfacial structure can induce transitions from fast dynamics dominated by (deterministic) hydrodynamic and surface forces to arrested dynamics dominated by (random) thermally-activated processes. Recent work provides guidelines for engineering geometries and surface structures to tune the dynamic behavior of nano/microscale particles and droplets. For example, small reductions of the radius of a microparticle can lead to dramatic increases in the time for adsorption at liquid interfaces or membranes. Similarly, reducing the radius of a millimeter-sized droplet can lead to arrested spreading dynamics with logarithmic-in-time relaxation. Furthermore, nanostructured surfaces with directional asymmetry can convert thermal motion into directed transport processes at controllable rates. This talk will discuss theoretical and computational predictions that have been confirmed in recent experimental work by our and other groups and new predictions that can guide future experimental studies.

  12. Fabrication of Supramolecular Chirality from Achiral Molecules at the Liquid/Liquid Interface Studied by Second Harmonic Generation.

    Science.gov (United States)

    Lin, Lu; Zhang, Zhen; Guo, Yuan; Liu, Minghua

    2018-01-09

    We present the investigation into the supramolecular chirality of 5-octadecyloxy-2-(2-pyridylazo)phenol (PARC18) at water/1,2-dichloroethane interface by second harmonic generation (SHG). We observe that PARC18 molecules form supramolecular chirality through self-assembly at the liquid/liquid interface although they are achiral molecules. The bulk concentration of PARC18 in the organic phase has profound effects on the supramolecular chirality. By increasing bulk concentration, the enantiomeric excess at the interface first grows and then decreases until it eventually vanishes. Further analysis reveals that the enantiomeric excess is determined by the twist angle of PARC18 molecules at the interface rather than their orientational angle. At lower and higher bulk concentrations, the average twist angle of PARC18 molecules approaches zero, and the assemblies are achiral; whereas at medium bulk concentrations, the average twist angle is nonzero, so that the assemblies show supramolecular chirality. We also estimate the coverage of PARC18 molecules at the interface versus the bulk concentration and fit it to Langmuir adsorption model. The result indicates that PARC18 assemblies show strongest supramolecular chirality in a half-full monolayer. These findings highlight the opportunities for precise control of supramolecular chirality at liquid/liquid interfaces by manipulating the bulk concentration.

  13. Generation and dynamics of quadratic birefringent spatial gap solitons

    International Nuclear Information System (INIS)

    Anghel-Vasilescu, P.; Dorignac, J.; Geniet, F.; Leon, J.; Taki, A.

    2011-01-01

    A method is proposed to generate and study the dynamics of spatial light solitons in a birefringent medium with quadratic nonlinearity. Although no analytical expression for propagating solitons has been obtained, our numerical simulations show the existence of stable localized spatial solitons in the frequency forbidden band gap of the medium. The dynamics of these objects is quite rich and manifests for instance elastic reflections, or inelastic collisions where two solitons merge and propagate as a single solitary wave. We derive the dynamics of the slowly varying envelopes of the three fields (second harmonic pump and two-component signal) and study this new system theoretically. We show that it does present a threshold for nonlinear supratransmission that can be calculated from a series expansion approach with a very high accuracy. Specific physical implications of our theoretical predictions are illustrated on LiGaTe 2 (LGT) crystals. Once irradiated by a cw laser beam of 10 μm wavelength, at an incidence beyond the extinction angle, such crystals will transmit light, in the form of spatial solitons generated in the nonlinear regime above the nonlinear supratransmission threshold.

  14. 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. © 2015 The Protein Society.

  15. Second Harmonic Generation, Sum Frequency Generation, and χ(3): Dissecting Environmental Interfaces with a Nonlinear Optical Swiss Army Knife

    Science.gov (United States)

    Geiger, Franz M.

    2009-05-01

    This review discusses recent advances in the nonlinear optics of environmental interfaces. We discuss the quantitative aspects of the label-free approaches presented here and demonstrate that nonlinear optics has now assumed the role of a Swiss Army knife that can be used to dissect, with molecular detail, the fundamental and practical aspects of environmental interfaces and heterogeneous geochemical environments. In this work, nonlinear optical methods are applied to complex organic molecules, such as veterinary antibiotics, and to small inorganic anions and cations, such as nitrate and chromate, or cadmium, zinc, and manganese. The environmental implications of the thermodynamic, kinetic, spectroscopic, structural, and electrochemical data are discussed.

  16. Generation of monoenergetic ion beams via ionization dynamics (Conference Presentation)

    Science.gov (United States)

    Lin, Chen; Kim, I. Jong; Yu, Jinqing; Choi, Il Woo; Ma, Wenjun; Yan, Xueqing; Nam, Chang Hee

    2017-05-01

    The research on ion acceleration driven by high intensity laser pulse has attracted significant interests in recent decades due to the developments of laser technology. The intensive study of energetic ion bunches is particularly stimulated by wide applications in nuclear fusion, medical treatment, warm dense matter production and high energy density physics. However, to implement such compact accelerators, challenges are still existing in terms of beam quality and stability, especially in applications that require higher energy and narrow bandwidth spectra ion beams. We report on the acceleration of quasi-mono-energetic ion beams via ionization dynamics in the interaction of an intense laser pulse with a solid target. Using ionization dynamics model in 2D particle-in-cell (PIC) simulations, we found that high charge state contamination ions can only be ionized in the central spot area where the intensity of sheath field surpasses their ionization threshold. These ions automatically form a microstructure target with a width of few micron scale, which is conducive to generate mono-energetic beams. In the experiment of ultraintense (< 10^21 W/cm^2) laser pulses irradiating ultrathin targets each attracted with a contamination layer of nm-thickness, high quality < 100 MeV mono-energetic ion bunches are generated. The peak energy of the self-generated micro-structured target ions with respect to different contamination layer thickness is also examined This is relatively newfound respect, which is confirmed by the consistence between experiment data and the simulation results.

  17. Dynamic evaluation of the levelized cost of wind power generation

    International Nuclear Information System (INIS)

    Díaz, Guzmán; Gómez-Aleixandre, Javier; Coto, José

    2015-01-01

    Highlights: • Conventional levelized cost of energy is static and does not consider flexibility. • This paper defines a dynamic version by means of stochastic programming. • A penalty for early exercising is proposed to differentiate static and dynamic. • Results show the effects of feed-in tariff support in low wind sites. • Policy implications are derived on the basis of the static and dynamic measures. - Abstract: This paper discusses an alternative computation method of the levelized cost of energy of distributed wind power generators. Unlike in the conventional procedures, it includes time of commencement as an optimization variable. For that purpose, a methodology from Longstaff and Schwartz’s dynamic program for pricing financial American options is derived, which provides the ability to find the optimum time and value while coping with uncertainty revenues from energy sales and variable capital costs. The results obtained from the analysis of wind records of 50 sites entail that the conventional levelized cost of energy can be broken down into an optimum, minimum (time-dependent) value and a penalty for early exercising, which can be employed to define investment strategies and support policies

  18. Dynamic Analysis and Test Results for an STC Stirling Generator

    Science.gov (United States)

    Qiu, Songgang; Peterson, Allen A.

    2004-02-01

    Long-life, high-efficiency generators based on free-piston Stirling machines are a future energy-conversion solution for both space and commercial applications. To aid in design and system integration efforts, Stirling Technology Company (STC) has developed dynamic simulation models for the internal moving subassemblies and for complete Stirling convertor assemblies. These dynamic models have been validated using test data from operating prototypes. Simplified versions of these models are presented to help explain the operating characteristics of the Stirling convertor. Power spectrum analysis is presented for the test data for casing acceleration, piston motion, displacer motion, and controller current/voltage during full power operation. The harmonics of a Stirling convertor and its moving components are identified for the STC zener-diode control scheme. The dynamic behavior of each moving component and its contribution to the system dynamics and resultant vibration forces are discussed. Additionally, the effects of a passive balancer and external suspension are predicted by another simplified system model.

  19. 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.

  20. Static and dynamic high power, space nuclear electric generating systems

    International Nuclear Information System (INIS)

    Wetch, J.R.; Begg, L.L.; Koester, J.K.

    1985-01-01

    Space nuclear electric generating systems concepts have been assessed for their potential in satisfying future spacecraft high power (several megawatt) requirements. Conceptual designs have been prepared for reactor power systems using the most promising static (thermionic) and the most promising dynamic conversion processes. Component and system layouts, along with system mass and envelope requirements have been made. Key development problems have been identified and the impact of the conversion process selection upon thermal management and upon system and vehicle configuration is addressed. 10 references

  1. 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.

  2. Dynamic behavior of RNA nanoparticles analyzed by AFM on a mica/air interface.

    Science.gov (United States)

    Sajja, Sameer; Chandler, Morgan; Federov, Dmitry; Kasprzak, Wojciech K; Lushnikov, Alexander Y; Viard, Mathias; Shah, Ankit; Dang, Dylan; Dahl, Jared; Worku, Beamlak; Dobrovolskaia, Marina A; Krasnoslobodtsev, Alexey; Shapiro, Bruce A; Afonin, Kirill A

    2018-04-18

    RNA is an attractive biopolymer for engineering self-assembling materials suitable for biomedical applications. Previously, programmable hexameric RNA rings were developed for the controlled delivery of up to six different functionalities. To increase the potential for functionalization with little impact on nanoparticle topology, we introduce gaps into the double-stranded regions of the RNA rings. Molecular dynamic simulations are used to assess the dynamic behavior and the changes in the flexibility of novel designs. The changes suggested by simulations, however, cannot be clearly confirmed by the conventional techniques such as non-denaturing polyacrylamide gel electrophoresis (native-PAGE) and dynamic light scattering (DLS). Also, an in vitro analysis in primary cultures of human peripheral blood mononuclear cells does not reveal any discrepancy in immunological recognition of new assemblies. To address these deficiencies, we introduce a computer-assisted quantification strategy. This strategy is based on an algorithmic atomic force microscopy (AFM)-resolved deformation analysis of the RNA nanoparticles studied on a mica/air interface. We validate this computational method by manual image analysis and fitting it to the simulation-predicted results. The presented nanoparticle modification strategy and subsequent AFM-based analysis are anticipated to provide a broad spectrum approach for the future development of nucleic acid-based nanotechnology.

  3. Dynamic generation of light states with discrete symmetries

    Science.gov (United States)

    Cordero, S.; Nahmad-Achar, E.; Castaños, O.; López-Peña, R.

    2018-01-01

    A dynamic procedure is established within the generalized Tavis-Cummings model to generate light states with discrete point symmetries, given by the cyclic group Cn. We consider arbitrary dipolar coupling strengths of the atoms with a one-mode electromagnetic field in a cavity. The method uses mainly the matter-field entanglement properties of the system, which can be extended to any number of three-level atoms. An initial state constituted by the superposition of two states with definite total excitation numbers, |ψ〉 M1,and |ψ〉 M 2, is considered. It can be generated by the proper selection of the time of flight of an atom passing through the cavity. We demonstrate that the resulting Husimi function of the light is invariant under cyclic point transformations of order n =| M1-M2| .

  4. 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.

  5. Generation of diurnal variation for influent data for dynamic simulation.

    Science.gov (United States)

    Langergraber, G; Alex, J; Weissenbacher, N; Woerner, D; Ahnert, M; Frehmann, T; Halft, N; Hobus, I; Plattes, M; Spering, V; Winkler, S

    2008-01-01

    When using dynamic simulation for fine tuning of the design of activated sludge (AS) plants diurnal variations of influent data are required. For this application usually only data from the design process and no measured data are available. In this paper a simple method to generate diurnal variations of wastewater flow and concentrations is described. The aim is to generate realistic influent data in terms of flow, concentrations and TKN/COD ratios and not to predict the influent of the AS plant in detail. The work has been prepared within the framework of HSG-Sim (Hochschulgruppe Simulation, http://www.hsgsim.org), a group of researchers from Germany, Austria, Luxembourg, Poland, the Netherlands and Switzerland. (c) IWA Publishing 2008.

  6. Molecular dynamics simulation of diffusion bonding of Al–Cu interface

    International Nuclear Information System (INIS)

    Li, Chang; Li, Dongxu; Tao, Xiaoma; Chen, Hongmei; Ouyang, Yifang

    2014-01-01

    The effects of temperature on diffusion bonding of Al–Cu interface have been investigated by using molecular dynamics (MD) technique with the embedded atomic method (EAM) potentials. The simulated results indicate that the Cu atoms predominantly diffuse into the Al side in the process of diffusion bonding, and the thickness of the interfacial region depends on temperature, with higher temperatures resulting in larger thickness. In the course of diffusion bonding, the interfacial region became disordered. In addition, the Cu atoms diffuse at low ratios but can deeply diffuse into the interior of Al, and the Al atoms diffuse at high ratios but hardly diffuse into the interior of Cu. The results show that the appropriate temperature range for diffusion bonding of Al–Cu interface is 750–800 K, and the diffusion activation energies of Al and Cu are 0.77 eV and 0.50 eV, respectively. Finally, in this work, three diffusion mechanisms of Cu atoms in Al lattice have been found and the main diffusion mechanism is the nearest neighbor hopping mechanism. (paper)

  7. Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

    International Nuclear Information System (INIS)

    Kobayashi, Kazuya; Liang, Yunfeng; Matsuoka, Toshifumi; Sakka, Tetsuo

    2014-01-01

    The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules

  8. First-principles molecular dynamics study of Al/Alq3 interfaces

    Directory of Open Access Journals (Sweden)

    Kousuke Takeuchi et al

    2007-01-01

    Full Text Available We have carried out first-principles molecular dynamics simulations of Al deposition on tris (8-hydroxyquinoline aluminum (Alq3 layers to investigate atomic geometries and electronic properties of Al/Alq3 interfaces. Al atoms were ejected to Alq3 one by one with the kinetic energy of 37.4 kJ/mol, which approximately corresponds to the average kinetic energy of Al at the boiling temperature of metal Al. The first Al atom interacts with two of the three O atoms of meridional Alq3. Following Al atoms interact with Alq3 rather weakly and they tend to aggregate each other to form Al clusters. During the deposition process, Alq3 was not broken and its molecular structure remained essentially intact. At the interface, weak bonds between deposited Al atoms and N and C atoms were formed. The projected density of states (PDOS onto the Alq3 molecular orbitals shows gap states in between the highest occupied molecular orbitals (HOMOs and the lowest unoccupied molecular orbitals (LUMOs, which were experimentally observed by ultraviolet photoelectron spectroscopy (UPS and metastable atom electron spectroscopy (MAES. Our results show that even though the Alq3 molecular structure is retained, weak N–Al and C–Al bonds induce gap states.

  9. The effect of copolymers on the interfaces in incompatible homopolymers blend: Molecular dynamics study

    Science.gov (United States)

    Ryu, Jiho; Lee, Won Bo

    2015-03-01

    Using molecular dynamics simulations the effect of copolymers as compatibilizer for reducing interfacial tension and enhancement of interfacial adhesion at the interface of thermodynamic unfavorable homopolymers blend is studied with block- and graft-copolymers. We have calculated local pressure tensor of system along the axis perpendicular to interface, varying bending potential energy of one part, which consist of just one kind of beads, of copolymer chain to examine the effect of stiffness of surfactin molecules. Here we consider symmetric diblock copolymer (f =1/2) having 1/2 N make of beads of type A and the other part made of beads of type B, and graft copolymer having backbone linear chain consist of 1/2 N beads of type of A and branched with two side-chain consist of 1/4 N beads of type B. All simulations were performed under the constant NPT ensemble at T* =1, ρ* ~0.85. Also we studied changes of effect of copolymers with increasing pairwise repulsive interaction potential between two beads of types A and B while homopolymers chain length are fixed, N =30. Chemical and Biomolecular Engineering, Sogang University, Seoul, South Korea.

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

    Science.gov (United States)

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

    2018-04-01

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

  11. BELIEF dashboard - a web-based curation interface to support generation of BEL networks

    OpenAIRE

    Madan, Sumit; Hodapp, Sven; Fluck, Juliane

    2015-01-01

    The relevance of network-based approaches in systems biology to achieve a better understanding of biological mechanisms has increased enormously. The Biological Expression Language (BEL) is well designed to collate findings from scientific literature into biological network models. To facilitate encoding and biocuration of such findings in BEL, a free and user-friendly web-based curation interface called BELIEF Dashboard has been developed. The interface incorporates an information extraction...

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

    International Nuclear Information System (INIS)

    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

  13. 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.

  14. 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.

  15. 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.

  16. Research on Generating Method of Embedded Software Test Document Based on Dynamic Model

    Science.gov (United States)

    Qu, MingCheng; Wu, XiangHu; Tao, YongChao; Liu, Ying

    2018-03-01

    This paper provides a dynamic model-based test document generation method for embedded software that provides automatic generation of two documents: test requirements specification documentation and configuration item test documentation. This method enables dynamic test requirements to be implemented in dynamic models, enabling dynamic test demand tracking to be easily generated; able to automatically generate standardized, standardized test requirements and test documentation, improved document-related content inconsistency and lack of integrity And other issues, improve the efficiency.

  17. 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

  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. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

    Science.gov (United States)

    Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

    2018-05-01

    Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

  20. Using SMES as a multi-purpose interface in power generation, transmission and distribution systems

    International Nuclear Information System (INIS)

    Tam, K.S.; Zhang, X.; Yarali, A.

    1991-01-01

    This paper presents a new SMES schemes, the MSMES system, which significantly broadens the ways in which SMES can be applied to electric power systems. On the generation side, the SMES system can convert low-quality power into high-quality power and enhances the utilization of all energy sources available to the power systems. Acting both as an energy storage device and a power flow control device, a MSMES system can act as a hub in a power transmission system. The use of multiple MSMES systems can provide many new solutions to the problems facing the transmission networks of the United States today. On the distribution side, MSMES systems can be used as advanced power distribution centers that supply high-quality power to the customers while providing desirable load shapes to the power systems. In addition to these functions, a MSMES unit can also perform functions such as damping of power oscillation, stability and dynamic performance improvement and other recognized benefits of the conventional SMES system. Functioning as a multi-purpose power processing units, the MSMES systems improve the economics of SMES system. Functioning as a multi-purpose power processing units, the MSMES systems improve the economics of SMES technology and expand its potential market

  1. Dynamic simulation of a steam generator by neural networks

    International Nuclear Information System (INIS)

    Masini, R.; Padovani, E.; Ricotti, M.E.; Zio, E.

    1999-01-01

    Numerical simulation by computers of the dynamic evolution of complex systems and components is a fundamental phase of any modern engineering design activity. This is of particular importance for risk-based design projects which require that the system behavior be analyzed under several and often extreme conditions. The traditional methods of simulation typically entail long, iterative, processes which lead to large simulation times, often exceeding the transients real time. Artificial neural networks (ANNs) may be exploited in this context, their advantages residing mainly in the speed of computation, in the capability of generalizing from few examples, in the robustness to noisy and partially incomplete data and in the capability of performing empirical input-output mapping without complete knowledge of the underlying physics. In this paper we present a novel approach to dynamic simulation by ANNs based on a superposition scheme in which a set of networks are individually trained, each one to respond to a different input forcing function. The dynamic simulation of a steam generator is considered as an example to show the potentialities of this tool and to point out the difficulties and crucial issues which typically arise when attempting to establish an efficient neural network simulator. The structure of the networks system is such to feedback, at each time step, a portion of the past evolution of the transient and this allows a good reproduction of also non-linear dynamic behaviors. A nice characteristic of the approach is that the modularization of the training reduces substantially its burden and gives this neural simulation tool a nice feature of transportability. (orig.)

  2. Pseudo-random number generation for Brownian Dynamics and Dissipative Particle Dynamics simulations on GPU devices

    Science.gov (United States)

    Phillips, Carolyn L.; Anderson, Joshua A.; Glotzer, Sharon C.

    2011-08-01

    Brownian Dynamics (BD), also known as Langevin Dynamics, and Dissipative Particle Dynamics (DPD) are implicit solvent methods commonly used in models of soft matter and biomolecular systems. The interaction of the numerous solvent particles with larger particles is coarse-grained as a Langevin thermostat is applied to individual particles or to particle pairs. The Langevin thermostat requires a pseudo-random number generator (PRNG) to generate the stochastic force applied to each particle or pair of neighboring particles during each time step in the integration of Newton's equations of motion. In a Single-Instruction-Multiple-Thread (SIMT) GPU parallel computing environment, small batches of random numbers must be generated over thousands of threads and millions of kernel calls. In this communication we introduce a one-PRNG-per-kernel-call-per-thread scheme, in which a micro-stream of pseudorandom numbers is generated in each thread and kernel call. These high quality, statistically robust micro-streams require no global memory for state storage, are more computationally efficient than other PRNG schemes in memory-bound kernels, and uniquely enable the DPD simulation method without requiring communication between threads.

  3. Control of Polymer Glass Formation Behaviour Using Molecular Diluents and Dynamic Interfaces

    Science.gov (United States)

    Mangalara, Jayachandra Hari

    The end use application of polymeric materials is mainly determined by their viscosity, thermal stability and processability. These properties are primarily determined by the segmental relaxation time (taualpha) of the polymer and its glass state modulus, which determines its glassy mechanical response. Developing design principles to obtain rational control over these properties would enable fabrication of new polymers or polymer blends with improved thermal stability, enhanced processability and better mechanical robustness of the material. Introduction of diluents and nanostructuring of the material serve as invaluable tools for altering polymers' glass transition and associated dynamic and mechanical properties. Besides providing guidelines for technologically important improvements in processability, glassy mechanical properties, and transport behavior, diluent effects and behavior of nanostructured materials can provide insights into the fundamental physics of the glass transition, for example, by elucidating the interrelation between high- and low-frequency structural relaxation processes. It has been previously suggested that there exists a similarity between how diluents and interfaces impact the glass formation behavior of the polymer, raising the possibility that the effects of these two polymer modifications may be separate manifestations of a common set of physics in glass forming polymers. Here we address several interrelated questions in the understanding of glass formation in polymer/diluent blends and nanostructured polymers. First, what is the relationship between a diluent's molecular structure and its impact on a polymer's glass formation behavior? How does this compare to the effect of interfaces? Second, how does the introduction of diluents impact the role of interfaces in modifying polymer glass formation? Third, how does the introduction of interfaces impact metrology of the polymer glass transition? Finally, we address a major open

  4. Some Fluid Dynamic Effects in Large-Scale MHD Generators

    Energy Technology Data Exchange (ETDEWEB)

    Hunt, J. C.R. [University of Warwick, Coventry (United Kingdom)

    1966-10-15

    At the present time we are unable to carry out a complete analysis of the fluid dynamics and electrodynamics of an MHD generator. However, various aspects of the behaviour of an MHD generator may be examined by the use of simplified models, for example: (1) one-dimensional gas dynamics (Louis et al. 1964); (2) the current distribution can be found if the velocity is assumed constant across the duct (Witalis, 1965); (3) the skin friction and heat transfer to the walls can be calculated by boundary layer analysis if the flow is assumed to be laminar (Kerrebrock, 1961), and (4) a complete description of the velocity and current distribution across the duct can be given if the flow is assumed to be uniform, laminar, incompressible and not varying in the flow direction (Hunt and Stewartson, 1965). Taken together, these and other models will enable us to describe most of the effects in an MHD generator. In this paper another simplification is considered in which the electromagnetic forces are assumed to be much larger than the inertial forces. The ratio of these two forces is measured by the parameter, S = aB{sup 2}{sub 0}d/pU, where o is the conductivity, B{sub 0} the magnetic field, d the width of the duct, p the density and U the mean velocity. Thus S >> 1. We also assume that the magnetic Reynolds number is very much less than one. In the largest experimental generators now being built S {approx} 2 . Thus, though the results of this model are not immediately applicable, they should indicate the effects of increasing the magnetic field strength and the size of MHD generators. When S >> 1, one can can consider the duct to be divided into 2 regions: (1) a core region where electromagnetic forces are balanced by the pressure gradient and where inertial as well as viscous forces are negligible, and (2) boundary layers on the walls where again inertial forces are negligible but where the viscous, electromagnetic and pressure forces are of the same order. We show how it is

  5. First-passage dynamics of linear stochastic interface models: numerical simulations and entropic repulsion effect

    Science.gov (United States)

    Gross, Markus

    2018-03-01

    A fluctuating interfacial profile in one dimension is studied via Langevin simulations of the Edwards–Wilkinson equation with non-conserved noise and the Mullins–Herring equation with conserved noise. The profile is subject to either periodic or Dirichlet (no-flux) boundary conditions. We determine the noise-driven time-evolution of the profile between an initially flat configuration and the instant at which the profile reaches a given height M for the first time. The shape of the averaged profile agrees well with the prediction of weak-noise theory (WNT), which describes the most-likely trajectory to a fixed first-passage time. Furthermore, in agreement with WNT, on average the profile approaches the height M algebraically in time, with an exponent that is essentially independent of the boundary conditions. However, the actual value of the dynamic exponent turns out to be significantly smaller than predicted by WNT. This ‘renormalization’ of the exponent is explained in terms of the entropic repulsion exerted by the impenetrable boundary on the fluctuations of the profile around its most-likely path. The entropic repulsion mechanism is analyzed in detail for a single (fractional) Brownian walker, which describes the anomalous diffusion of a tagged monomer of the interface as it approaches the absorbing boundary. The present study sheds light on the accuracy and the limitations of the weak-noise approximation for the description of the full first-passage dynamics.

  6. 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.

  7. Measuring Dynamic Signals with Direct Sensor-to-Microcontroller Interfaces Applied to a Magnetoresistive Sensor

    Directory of Open Access Journals (Sweden)

    Ernesto Sifuentes

    2017-05-01

    Full Text Available 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.

  8. 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.

  9. 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.

  10. 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

  11. Next Generation Tissue Engineering of Orthopedic Soft Tissue-to-Bone Interfaces

    Science.gov (United States)

    Boys, Alexander J.; McCorry, Mary Clare; Rodeo, Scott; Bonassar, Lawrence J.; Estroff, Lara A.

    2017-01-01

    Soft tissue-to-bone interfaces are complex structures that consist of gradients of extracellular matrix materials, cell phenotypes, and biochemical signals. These interfaces, called entheses for ligaments, tendons, and the meniscus, are crucial to joint function, transferring mechanical loads and stabilizing orthopedic joints. When injuries occur to connected soft tissue, the enthesis must be re-established to restore function, but due to structural complexity, repair has proven challenging. Tissue engineering offers a promising solution for regenerating these tissues. This prospective review discusses methodologies for tissue engineering the enthesis, outlined in three key design inputs: materials processing methods, cellular contributions, and biochemical factors. PMID:29333332

  12. Molecular dynamics simulation of damage cascade creation in SiC composites containing SiC/graphite interface

    Energy Technology Data Exchange (ETDEWEB)

    Wallace, Joseph; Chen, Di; Wang, Jing; Shao, Lin, E-mail: lshao@tamu.edu

    2013-07-15

    Silicon carbide composites have been investigated for their use as structural materials for advanced nuclear reactor designs. Although the composites have significantly enhanced mechanical properties and structure integrity, there is little known about the behavior of defects in the presence of a graphite-silicon carbide interface. In this study, molecular dynamics simulations have been used to model defect creation and clustering in a composite containing a SiC/graphite interface. Evolution of displacements as a function of time were studied and compared to bulk SiC. The results show that the first a few SiC atomic layers closest to the interface are easily damaged. However, beyond these first few atomic layers the system appears to be unaffected by the SiC interface.

  13. Dynamic study of steam generation from low-grade waste heat in a zeolite–water adsorption heat pump

    International Nuclear Information System (INIS)

    Xue, Bing; Meng, Xiangrui; Wei, Xinli; Nakaso, Koichi; Fukai, Jun

    2015-01-01

    A novel zeolite–water adsorption heat pump system based on a direct-contact heat exchange method to generate steam from low-grade waste gas and water has been proposed and examined experimentally. Superheated steam (200 °C, 0.1 MPa) is generated from hot water (70–80 °C) and dry air (100–130 °C). A dynamic model for steam generation process is developed to describe local mass and heat transfer. This model features a three-phase calculation and a moving water–gas interface. The calculations are carried out in the zeolite–water and zeolite–gas regions. Model outputs are compared with experimental results for validation. The thermal response inside the reactor and mass of steam generated is well predicted. Numerical results show that preheat process with low-temperature steam is an effective method to achieve local equilibrium quickly, thus generation process is enhanced by prolonging the time and increasing mass of the generated steam. Besides, high-pressure steam generation up to 0.5 MPa is possible from the validated dynamic model. Future work could be emphasized on enhancing high-pressure steam generation with preheat process or mass recovery operation

  14. Gas dynamic virtual nozzle for generation of microscopic droplet streams

    Energy Technology Data Exchange (ETDEWEB)

    DePonte, D P; Weierstall, U; Schmidt, K; Warner, J; Starodub, D; Spence, J C H; Doak, R B [Department of Physics, Arizona State University, Tempe, AZ 85287-1504 (United States)], E-mail: dandeponte@gmail.com

    2008-10-07

    As shown by Ganan-Calvo (1998 Phys. Rev. Lett. 80 285-8), a free liquid jet can be compressed in diameter through gas dynamic forces exerted by a coaxially co-flowing gas, obviating the need for a solid nozzle to form a microscopic liquid jet and thereby alleviating the clogging problems that plague conventional droplet sources of small diameter. We describe in this paper a novel form of droplet beam source based on this principle. The source is miniature, robust, dependable, easily fabricated, essentially immune to clogging and eminently suitable for delivery of microscopic liquid droplets, including hydrated biological samples, into vacuum for analysis using vacuum instrumentation. Monodisperse, single-file droplet streams are generated by triggering the device with a piezoelectric actuator.

  15. 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.

  16. Unfolding the Knowledge and Power Dynamics of the "Farmers-Rural Extensionists" Interface in North-Eastern Argentina

    Science.gov (United States)

    Landini, Fernando

    2016-01-01

    Purpose: In this paper, the knowledge dynamics of the farmer-rural extensionist' interface were explored from extensionists' perspective with the aim of understanding the matchmaking processes between supply and demand of extension services at the micro-level. Design/methodology/approach: Forty semi-structured interviews were conducted with…

  17. Analysis of the Dynamic Performance of Self-Excited Induction Generators Employed in Renewable Energy Generation

    Directory of Open Access Journals (Sweden)

    Mohamed E. A. Farrag

    2014-01-01

    Full Text Available Incentives, such as the Feed-in-tariff are expected to lead to continuous increase in the deployment of Small Scale Embedded Generation (SSEG in the distribution network. Self-Excited Induction Generators (SEIG represent a significant segment of potential SSEG. The quality of SEIG output voltage magnitude and frequency is investigated in this paper to support the SEIG operation for different network operating conditions. The dynamic behaviour of the SEIG resulting from disconnection, reconnection from/to the grid and potential operation in islanding mode is studied in detail. The local load and reactive power supply are the key factors that determine the SEIG performance, as they have significant influence on the voltage and frequency change after disconnection from the grid. Hence, the aim of this work is to identify the optimum combination of the reactive power supply (essential for self excitation of the SEIG and the active load (essential for balancing power generation and demand. This is required in order to support the SEIG operation after disconnection from the grid, during islanding and reconnection to the grid. The results show that the generator voltage and speed (frequency can be controlled and maintained within the statuary limits. This will enable safe disconnection and reconnection of the SEIG from/to the grid and makes it easier to operate in islanding mode.

  18. Solar atmosphere wave dynamics generated by solar global oscillating eigenmodes

    Science.gov (United States)

    Griffiths, M. K.; Fedun, V.; Erdélyi, R.; Zheng, R.

    2018-01-01

    The solar atmosphere exhibits a diverse range of wave phenomena, where one of the earliest discovered was the five-minute global acoustic oscillation, also referred to as the p-mode. The analysis of wave propagation in the solar atmosphere may be used as a diagnostic tool to estimate accurately the physical characteristics of the Sun's atmospheric layers. In this paper, we investigate the dynamics and upward propagation of waves which are generated by the solar global eigenmodes. We report on a series of hydrodynamic simulations of a realistically stratified model of the solar atmosphere representing its lower region from the photosphere to low corona. With the objective of modelling atmospheric perturbations, propagating from the photosphere into the chromosphere, transition region and low corona, generated by the photospheric global oscillations the simulations use photospheric drivers mimicking the solar p-modes. The drivers are spatially structured harmonics across the computational box parallel to the solar surface. The drivers perturb the atmosphere at 0.5 Mm above the bottom boundary of the model and are placed coincident with the location of the temperature minimum. A combination of the VALIIIC and McWhirter solar atmospheres are used as the background equilibrium model. We report how synthetic photospheric oscillations may manifest in a magnetic field free model of the quiet Sun. To carry out the simulations, we employed the magnetohydrodynamics code, SMAUG (Sheffield MHD Accelerated Using GPUs). Our results show that the amount of energy propagating into the solar atmosphere is consistent with a model of solar global oscillations described by Taroyan and Erdélyi (2008) using the Klein-Gordon equation. The computed results indicate a power law which is compared to observations reported by Ireland et al. (2015) using data from the Solar Dynamics Observatory/Atmospheric Imaging Assembly.

  19. Interface between Physics and Biology: Training a New Generation of Creative Bilingual Scientists.

    Science.gov (United States)

    Riveline, Daniel; Kruse, Karsten

    2017-08-01

    Whereas physics seeks for universal laws underlying natural phenomena, biology accounts for complexity and specificity of molecular details. Contemporary biological physics requires people capable of working at this interface. New programs prepare scientists who transform respective disciplinary views into innovative approaches for solving outstanding problems in the life sciences. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. 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.

  1. Dynamic surface tension and adsorption mechanism of surfactin biosurfactant at the air-water interface.

    Science.gov (United States)

    Onaizi, Sagheer A

    2018-03-01

    The dynamic adsorption of the anionic biosurfactant, surfactin, at the air-water interface has been investigated in this work and compared to those of two synthetic surfactants: the anionic sodium dodecylbenzenesulfonate (SDBS) and the nonionic octaethylene glycol monotetradecyl ether (C 14 E 8 ). The results revealed that surfactin adsorption at the air-water interface is purely controlled by diffusion mechanism at the initial stage of the adsorption process (i.e., [Formula: see text]), but shifts towards a mixed diffusion-barrier mechanism when surface tension approaches equilibrium (i.e., [Formula: see text]) due to the development of an energy barrier for adsorption. Such energy barrier has been found to be a function of the surfactin bulk concentration (increases with increasing surfactin concentration) and it is estimated to be in the range of 1.8-9.5 kJ/mol. Interestingly, such a trend (pure diffusion-controlled mechanism at [Formula: see text] and mixed diffusion-barrier mechanism at [Formula: see text]) has been also observed for the nonionic C 14 E 8 surfactant. Unlike the pure diffusion-controlled mechanism of the initial surfactin adsorption, which was the case in the presence and the absence of the sodium ion (Na + ), SDBS showed a mixed diffusion-barrier controlled at both short and long time, with an energy barrier of 3.0-9.0 and 3.8-18.0 kJ/mol, respectively. Such finding highlights the nonionic-like adsorption mechanism of surfactin despite its negative charge.

  2. An alternative interface for CE-ICP-MS cadmium speciation in metallothioneins based on volatile species generation

    International Nuclear Information System (INIS)

    Alvarez-Llamas, G.; Fernandez de la Campa, M.R.; Sanz-Medel, A.

    2005-01-01

    An alternative CE-ICP-MS interface based on volatile species generation (VSG) is here developed, evaluated and compared to the conventional sample introduction systems via nebulisation. For this purpose, the speciation of Cd-metallothioneins (MTs) in rabbit liver is taken as a model. Cd, bound to the different MT isoforms previously separated by CE, is transformed into volatile species at the exit of the capillary and on-line detected by ICP-MS. Optimum conditions for Cd VSG have been investigated in a flow injection device, using NaBH 4 as hydrogenation reagent in a HCl medium containing cobalt and thiourea as catalysts. Sample volume injected, CE separation voltage and reagents flows have been optimised. Analytical performance characteristics of the CE-VSG-ICP-(Q)MS coupling developed were evaluated, in terms of repeatability and linearity of response, using standard rabbit liver metallothionein isoforms (MT1 and MT2). Detection limits for Cd-MTs turned out to be almost one order of magnitude better than those derived from using a conventional Babington nebuliser-based interface. Compared to a MicroMist-based interface detection limits resulted to be similar, but the observed peak height was eight times higher using the VSG interface, indicating the enhanced analyte transport efficiency derived from VSG sample introduction systems

  3. 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.

  4. Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

    Science.gov (United States)

    Droghetti, Andrea; Thielen, Philip; Rungger, Ivan; Haag, Norman; Großmann, Nicolas; Stöckl, Johannes; Stadtmüller, Benjamin; Aeschlimann, Martin; Sanvito, Stefano; Cinchetti, Mirko

    2016-08-01

    Spin filtering at organic-metal interfaces is often determined by the details of the interaction between the organic molecules and the inorganic magnets used as electrodes. Here we demonstrate a spin-filtering mechanism based on the dynamical spin relaxation of the long-living interface states formed by the magnet and weakly physisorbed molecules. We investigate the case of Alq3 on Co and, by combining two-photon photoemission experiments with electronic structure theory, show that the observed long-time spin-dependent electron dynamics is driven by molecules in the second organic layer. The interface states formed by physisorbed molecules are not spin-split, but acquire a spin-dependent lifetime, that is the result of dynamical spin-relaxation driven by the interaction with the Co substrate. Such spin-filtering mechanism has an important role in the injection of spin-polarized carriers across the interface and their successive hopping diffusion into successive molecular layers of molecular spintronics devices.

  5. Forward and backward dynamics in implicitly defined overlapping generations models

    NARCIS (Netherlands)

    Gardini, L.; Hommes, C.; Tramontana, F.; de Vilder, R.

    2009-01-01

    In dynamic economic models derived from optimization principles, the forward equilibrium dynamics may not be uniquely defined, while the backward dynamics is well defined. We derive properties of the global forward equilibrium paths based on properties of the backward dynamics. We propose the

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

    Science.gov (United States)

    Delléa, Olivier; Lebaigue, Olivier

    2017-12-01

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

  7. BMI cyberworkstation: enabling dynamic data-driven brain-machine interface research through cyberinfrastructure.

    Science.gov (United States)

    Zhao, Ming; Rattanatamrong, Prapaporn; DiGiovanna, Jack; Mahmoudi, Babak; Figueiredo, Renato J; Sanchez, Justin C; Príncipe, José C; Fortes, José A B

    2008-01-01

    Dynamic data-driven brain-machine interfaces (DDDBMI) have great potential to advance the understanding of neural systems and improve the design of brain-inspired rehabilitative systems. This paper presents a novel cyberinfrastructure that couples in vivo neurophysiology experimentation with massive computational resources to provide seamless and efficient support of DDDBMI research. Closed-loop experiments can be conducted with in vivo data acquisition, reliable network transfer, parallel model computation, and real-time robot control. Behavioral experiments with live animals are supported with real-time guarantees. Offline studies can be performed with various configurations for extensive analysis and training. A Web-based portal is also provided to allow users to conveniently interact with the cyberinfrastructure, conducting both experimentation and analysis. New motor control models are developed based on this approach, which include recursive least square based (RLS) and reinforcement learning based (RLBMI) algorithms. The results from an online RLBMI experiment shows that the cyberinfrastructure can successfully support DDDBMI experiments and meet the desired real-time requirements.

  8. Molecular Dynamics Simulation Connections and Mechanical Properties of Cu/Al Explosion Shock Interface

    Directory of Open Access Journals (Sweden)

    ZHANG Yan

    2017-10-01

    Full Text Available Based on the molecular dynamics (MD method, transient explosive welding process of Cu/Al junction point was revealed from the microscopic aspect, and mechanical properties and machinability of the Cu/Al nano-weldment were studied. The results show that kinetic energy is converted into internal energy in the system after the collision. The heterogeneous atoms penetrate into each other and the diffusion effect of copper atoms is better than aluminium atoms. The elastic modulus of the nano-weldment is 64.56 GPa, which is between copper's and aluminium's; however, its yield strength is less than those of the two monocrystals. Interactions between dislocations and disordered lattices cause the stress strengthening in the plastic deformation stage, which causes that the stress values of the weldment is larger than those of the two monocrystals. This strengthening mechanism is also reflected in the cutting process, and the weldment has the highest average cutting force 117.80 nN. A mass of dislocations nucleate in the disordered lattice areas of the weldment, and they spread at 45¯ to the cutting direction. However, dislocations pile up when their propagation is hindered by the disordered lattices and interface, which leads to the work hardening effect.

  9. Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces.

    Science.gov (United States)

    He, Guangzhi; Zhang, Meiyi; Zhou, Qin; Pan, Gang

    2015-09-01

    Concentration and salinity conditions are the dominant environmental factors affecting the behavior of perfluorinated compounds (PFCs) on the surfaces of a variety of solid matrices (suspended particles, sediments, and natural minerals). However, the mechanism has not yet been examined at molecular scales. Here, the structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces induced by changes of the concentration level of PFOS and salt condition was investigated using molecular dynamics (MD) simulations. At low and intermediate concentrations all PFOS molecules directly interacted with the rutile (110) surface mainly by the sulfonate headgroups through electrostatic attraction, yielding a typical monolayer structure. As the concentration of PFOS increased, the molecules aggregated in a complex multi-layered structure, where an irregular assembling configuration was adsorbed on the monolayer structure by the van der Waals interactions between the perfluoroalkyl chains. When adding CaCl2 to the system, the multi-layered structure changed to a monolayer again, indicating that the addition of CaCl2 enhanced the critical concentration value to yield PFOS multilayer assemblies. The divalent Ca(2+) substituted for monovalent K(+) as the bridging counterion in PFOS adsorption. MD simulation may trigger wide applications in study of perfluorinated compounds (PFCs) from atomic/molecular scale. Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. MDTRA: a molecular dynamics trajectory analyzer with a graphical user interface.

    Science.gov (United States)

    Popov, Alexander V; Vorobjev, Yury N; Zharkov, Dmitry O

    2013-02-05

    Most of existing software for analysis of molecular dynamics (MD) simulation results is based on command-line, script-guided processes that require the researchers to have an idea about programming language constructions used, often applied to the one and only product. Here, we describe an open-source cross-platform program, MD Trajectory Reader and Analyzer (MDTRA), that performs a large number of MD analysis tasks assisted with a graphical user interface. The program has been developed to facilitate the process of search and visualization of results. MDTRA can handle trajectories as sets of protein data bank files and presents tools and guidelines to convert some other trajectory formats into such sets. The parameters analyzed by MDTRA include interatomic distances, angles, dihedral angles, angles between planes, one-dimensional and two-dimensional root-mean-square deviation, solvent-accessible area, and so on. As an example of using the program, we describe the application of MDTRA to analyze the MD of formamidopyrimidine-DNA glycosylase, a DNA repair enzyme from Escherichia coli. Copyright © 2012 Wiley Periodicals, Inc.

  11. Structure and Dynamics of Cool Flare Loops Observed by the Interface Region Imaging Spectrograph

    Energy Technology Data Exchange (ETDEWEB)

    Mikuła, K.; Berlicki, A. [Astronomical Institute, University of Wrocław, Kopernika 11, 51–622 Wrocław (Poland); Heinzel, P.; Liu, W., E-mail: mikula@astro.uni.wroc.pl [Astronomical Institute, The Czech Academy of Sciences, 25165 Ondřejov (Czech Republic)

    2017-08-10

    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.

  12. Molecular dynamics study of methane hydrate formation at a water/methane interface.

    Science.gov (United States)

    Zhang, Junfang; Hawtin, R W; Yang, Ye; Nakagava, Edson; Rivero, M; Choi, S K; Rodger, P M

    2008-08-28

    We present molecular dynamics simulation results of a liquid water/methane interface, with and without an oligomer of poly(methylaminoethylmethacrylate), PMAEMA. PMAEMA is an active component of a commercial low dosage hydrate inhibitor (LDHI). Simulations were performed in the constant NPT ensemble at temperatures of 220, 235, 240, 245, and 250 K and a pressure of 300 bar. The simulations show the onset of methane hydrate growth within 30 ns for temperatures below 245 K in the methane/water systems; at 240 K there is an induction period of ca. 20 ns, but at lower temperatures growth commences immediately. The simulations were analyzed to calculate hydrate content, the propensity for hydrogen bond formation, and how these were affected by both temperature and the presence of the LDHI. As expected, both the hydrogen bond number and hydrate content decreased with increasing temperature, though little difference was observed between the lowest two temperatures considered. In the presence of PMAEMA, the temperature below which sustained hydrate growth occurred was observed to decrease. Some of the implications for the role of PMAEMA in LDHIs are discussed.

  13. Investigating plume dynamics at the ocean-glacier interface with turbulence profiling and autonomous vessels

    Science.gov (United States)

    Jackson, R. H.; Nash, J. D.; Sutherland, D. A.; Amundson, J. M.; Kienholz, C.; Skyllingstad, E. D.; Motyka, R. J.

    2017-12-01

    The exchanges of heat and freshwater at tidewater glacier termini are modulated by small-scale turbulent processes. However, few observations have been obtained near the ocean-glacier interface, limiting our ability to quantify turbulent fluxes or test melt parameterizations in ocean-glacier models. Here, we explore the turbulent plume dynamics at LeConte Glacier, Alaska with three extensive field campaigns in May, August and September (2016-17). Two autonomous vessels collected repeat transects of velocity and water properties near the glacier, often within 20 m of the terminus. Concurrent shipboard surveying measured turbulence with a vertical microstructure profiler, along with water properties and velocity. These high-resolution surveys provide a 3D view of the circulation and allow us to quantify turbulent fluxes in the near-glacier region. We observe two regimes at the terminus: an energetic upwelling plume driven by subglacial discharge at a persistent location, and submarine melt-driven convection along other parts of the terminus. We trace the evolution of the subglacial discharge plume as it flows away from the glacier, from an initial stage of vigorous mixing to a more quiescent outflow downstream. Resolving these spatial patterns of upwelling and mixing near glaciers is a key step towards understanding submarine melt rates and glacial fjord circulation.

  14. Dynamics of Dangling Od-Stretch at the Air/water Interface by Heterodyne-Detected Sfg Spectroscopy

    Science.gov (United States)

    Stiopkin, I. V.; Weeraman, C.; Shalhout, F.; Benderskii, A. V.

    2009-06-01

    SFG spectra of dangling OD-stretch at the air/water interface contain information on vibrational dephasing dynamics, ultrafast reorientational molecular motion, and vibrational energy transfer. To better separate these processes we conducted heterodyne-detected SFG experiments to measure real and imaginary contributions of the SFG spectrum of the dangling OD-stretch at the air/D_2O interface for SSP, PPP, and SPS polarizations. Variations in the temporal profiles of the SFG signals for these three polarizations will be also discussed.

  15. Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

    International Nuclear Information System (INIS)

    Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.; Robb, Michael A.; Worth, Graham A.; Blancafort, Lluis

    2008-01-01

    A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

  16. Brain-computer interface analysis of a dynamic visuo-motor task.

    Science.gov (United States)

    Logar, Vito; Belič, Aleš

    2011-01-01

    The area of brain-computer interfaces (BCIs) represents one of the more interesting fields in neurophysiological research, since it investigates the development of the machines that perform different transformations of the brain's "thoughts" to certain pre-defined actions. Experimental studies have reported some successful implementations of BCIs; however, much of the field still remains unexplored. According to some recent reports the phase coding of informational content is an important mechanism in the brain's function and cognition, and has the potential to explain various mechanisms of the brain's data transfer, but it has yet to be scrutinized in the context of brain-computer interface. Therefore, if the mechanism of phase coding is plausible, one should be able to extract the phase-coded content, carried by brain signals, using appropriate signal-processing methods. In our previous studies we have shown that by using a phase-demodulation-based signal-processing approach it is possible to decode some relevant information on the current motor action in the brain from electroencephalographic (EEG) data. In this paper the authors would like to present a continuation of their previous work on the brain-information-decoding analysis of visuo-motor (VM) tasks. The present study shows that EEG data measured during more complex, dynamic visuo-motor (dVM) tasks carries enough information about the currently performed motor action to be successfully extracted by using the appropriate signal-processing and identification methods. The aim of this paper is therefore to present a mathematical model, which by means of the EEG measurements as its inputs predicts the course of the wrist movements as applied by each subject during the task in simulated or real time (BCI analysis). However, several modifications to the existing methodology are needed to achieve optimal decoding results and a real-time, data-processing ability. The information extracted from the EEG could

  17. Adding a dimension to the infrared spectra of interfaces using heterodyne detected 2D sum-frequency generation (HD 2D SFG) spectroscopy.

    Science.gov (United States)

    Xiong, Wei; Laaser, Jennifer E; Mehlenbacher, Randy D; Zanni, Martin T

    2011-12-27

    In the last ten years, two-dimensional infrared spectroscopy has become an important technique for studying molecular structures and dynamics. We report the implementation of heterodyne detected two-dimensional sum-frequency generation (HD 2D SFG) spectroscopy, which is the analog of 2D infrared (2D IR) spectroscopy, but is selective to noncentrosymmetric systems such as interfaces. We implement the technique using mid-IR pulse shaping, which enables rapid scanning, phase cycling, and automatic phasing. Absorptive spectra are obtained, that have the highest frequency resolution possible, from which we extract the rephasing and nonrephasing signals that are sometimes preferred. Using this technique, we measure the vibrational mode of CO adsorbed on a polycrystalline Pt surface. The 2D spectrum reveals a significant inhomogenous contribution to the spectral line shape, which is quantified by simulations. This observation indicates that the surface conformation and environment of CO molecules is more complicated than the simple "atop" configuration assumed in previous work. Our method can be straightforwardly incorporated into many existing SFG spectrometers. The technique enables one to quantify inhomogeneity, vibrational couplings, spectral diffusion, chemical exchange, and many other properties analogous to 2D IR spectroscopy, but specifically for interfaces.

  18. Molecular dynamics in drug design: new generations of compstatin analogs.

    Science.gov (United States)

    Tamamis, Phanourios; López de Victoria, Aliana; Gorham, Ronald D; Bellows-Peterson, Meghan L; Pierou, Panayiota; Floudas, Christodoulos A; Morikis, Dimitrios; Archontis, Georgios

    2012-05-01

    We report the computational and rational design of new generations of potential peptide-based inhibitors of the complement protein C3 from the compstatin family. The binding efficacy of the peptides is tested by extensive molecular dynamics-based structural and physicochemical analysis, using 32 atomic detail trajectories in explicit water for 22 peptides bound to human, rat or mouse target protein C3, with a total of 257 ns. The criteria for the new design are: (i) optimization for C3 affinity and for the balance between hydrophobicity and polarity to improve solubility compared to known compstatin analogs; and (ii) development of dual specificity, human-rat/mouse C3 inhibitors, which could be used in animal disease models. Three of the new analogs are analyzed in more detail as they possess strong and novel binding characteristics and are promising candidates for further optimization. This work paves the way for the development of an improved therapeutic for age-related macular degeneration, and other complement system-mediated diseases, compared to known compstatin variants. © 2012 John Wiley & Sons A/S.

  19. 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

  20. Study of a possible S=+1 dynamically generated baryonic resonance

    International Nuclear Information System (INIS)

    Sarkar, S.; Oset, E.; Vaca, M.J.V.

    2005-01-01

    Starting from the lowest-order chiral Lagrangian for the interaction of the baryon decuplet with the octet of pseudoscalar mesons we find an attractive interaction in the ΔK channel with L=0 and I=1, while the interaction is repulsive for I=2. The attractive interaction leads to a pole in the second Riemann sheet of the complex plane and manifests itself in a large strength of the K scattering amplitude close to the ΔK threshold, which is not the case for I=2. However, we also make a study of uncertainties in the model and conclude that the existence of this pole depends sensitively upon the input used and can disappear within reasonable variations of the input parameters. We take advantage to study the stability of the other poles obtained for the 3/2 - dynamically generated resonances of the model and conclude that they are stable and not contingent to reasonable changes in the input of the theory

  1. 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.

  2. Enabling full field physics based OPC via dynamic model generation

    Science.gov (United States)

    Lam, Michael; Clifford, Chris; Raghunathan, Ananthan; Fenger, Germain; Adam, Kostas

    2017-03-01

    As EUV lithography marches closer to reality for high volume production, its peculiar modeling challenges related to both inter- and intra- field effects has necessitated building OPC infrastructure that operates with field position dependency. Previous state of the art approaches to modeling field dependency used piecewise constant models where static input models are assigned to specific x/y-positions within the field. OPC and simulation could assign the proper static model based on simulation-level placement. However, in the realm of 7nm and 5nm feature sizes, small discontinuities in OPC from piecewise constant model changes can cause unacceptable levels of EPE errors. The introduction of Dynamic Model Generation (DMG) can be shown to effectively avoid these dislocations by providing unique mask and optical models per simulation region, allowing a near continuum of models through field. DMG allows unique models for EMF, apodization, aberrations, etc to vary through the entire field and provides a capability to precisely and accurately model systematic field signatures.

  3. Self-Powered Random Number Generator Based on Coupled Triboelectric and Electrostatic Induction Effects at the Liquid-Dielectric Interface.

    Science.gov (United States)

    Yu, Aifang; Chen, Xiangyu; Cui, Haotian; Chen, Libo; Luo, Jianjun; Tang, Wei; Peng, Mingzeng; Zhang, Yang; Zhai, Junyi; Wang, Zhong Lin

    2016-12-27

    Modern cryptography increasingly employs random numbers generated from physical sources in lieu of conventional software-based pseudorandom numbers, primarily owing to the great demand of unpredictable, indecipherable cryptographic keys from true random numbers for information security. Thus, far, the sole demonstration of true random numbers has been generated through thermal noise and/or quantum effects, which suffers from expensive and complex equipment. In this paper, we demonstrate a method for self-powered creation of true random numbers by using triboelectric technology to collect random signals from nature. This random number generator based on coupled triboelectric and electrostatic induction effects at the liquid-dielectric interface includes an elaborately designed triboelectric generator (TENG) with an irregular grating structure, an electronic-optical device, and an optical-electronic device. The random characteristics of raindrops are harvested through TENG and consequently transformed and converted by electronic-optical device and an optical-electronic device with a nonlinear characteristic. The cooperation of the mechanical, electrical, and optical signals ensures that the generator possesses complex nonlinear input-output behavior and contributes to increased randomness. The random number sequences are deduced from final electrical signals received by an optical-electronic device using a familiar algorithm. These obtained random number sequences exhibit good statistical characteristics, unpredictability, and unrepeatability. Our study supplies a simple, practical, and effective method to generate true random numbers, which can be widely used in cryptographic protocols, digital signatures, authentication, identification, and other information security fields.

  4. 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.

  5. A Method to Simulate Linear Stability of Impulsively Accelerated Density Interfaces in Ideal-MHD and Gas Dynamics

    International Nuclear Information System (INIS)

    Samtaney, Ravi

    2009-01-01

    We present a numerical method to solve the linear stability of impulsively accelerated density interfaces in two dimensions such as those arising in the Richtmyer-Meshkov instability. The method uses an Eulerian approach, and is based on an unwind method to compute the temporally evolving base state and a flux vector splitting method for the perturbations. The method is applicable to either gas dynamics or magnetohydrodynamics. Numerical examples are presented for cases in which a hydrodynamic shock interacts with a single or double density interface, and a doubly shocked single density interface. Convergence tests show that the method is spatially second order accurate for smooth flows, and between first and second order accurate for flows with shocks

  6. Kapitza thermal conductance at the interface between Lennard-Jones crystals using non-equilibrium molecular dynamics simulations

    International Nuclear Information System (INIS)

    Merabia, Samy; Termentzidis, Konstantinos

    2012-01-01

    We characterize the thermal Kapitza conductance between Lennard-Jones solids using non-equilibrium molecular dynamics simulations. We consider a series of perfect interfaces between mass-mismatched solids. We show that both the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM) fail to predict the interfacial conductance even for large acoustic mismatched solids. This poor agreement may be explained by the use of equilibrium distributions of phonons in the expression of the conductance. On the other hand, we show that an extension of AMM taking into account the out-of-equilibrium phonon distribution on both sides of the interface leads to a good agreement with the simulation results, even for interfaces between almost similar materials. This opens the way to understand interfacial heat transport across real semi-conductors and dielectrics.

  7. 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.

  8. 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

    2017-09-14

    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.

  9. DYNAMICS IN SUNSPOT UMBRA AS SEEN IN NEW SOLAR TELESCOPE AND INTERFACE REGION IMAGING SPECTROGRAPH DATA

    Energy Technology Data Exchange (ETDEWEB)

    Yurchyshyn, V.; Abramenko, V. [Big Bear Solar Observatory, New Jersey Institute of Technology, Big Bear City, CA 92314 (United States); Kilcik, A. [Department of Space Science and Technologies, Akdeniz University, 07058 Antalya (Turkey)

    2015-01-10

    We analyze sunspot oscillations using Interface Region Imaging Spectrograph (IRIS) slit-jaw and spectral data and narrow-band chromospheric images from the New Solar Telescope (NST) for the main sunspot in NOAA AR 11836. We report that the difference between the shock arrival times as measured by the Mg II k 2796.35 Å and Si IV 1393.76 Å line formation levels changes during the observed period, and peak-to-peak delays may range from 40 s to zero. The intensity of chromospheric shocks also displays long-term (about 20 min) variations. NST's high spatial resolution Hα data allowed us to conclude that, in this sunspot, umbral flashes (UFs) appeared in the form of narrow bright lanes stretched along the light bridges and around clusters of umbral bright points. The time series also suggested that UFs preferred to appear on the sunspot-center side of light bridges, which may indicate the existence of a compact sub-photospheric driver of sunspot oscillations. The sunspot's umbra as seen in the IRIS chromospheric and transition region data appears bright above the locations of light bridges and the areas where the dark umbra is dotted with clusters of umbral dots. Co-spatial and co-temporal data from the Atmospheric Imaging Assembly on board the Solar Dynamics Observatory showed that the same locations were associated with bright footpoints of coronal loops suggesting that the light bridges may play an important role in heating the coronal sunspot loops. Finally, the power spectra analysis showed that the intensity of chromospheric and transition region oscillations significantly vary across the umbra and with height, suggesting that umbral non-uniformities and the structure of sunspot magnetic fields may play a role in wave propagation and heating of umbral loops.

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

    Science.gov (United States)

    Biswas, Rajib; Bagchi, Biman

    2018-01-01

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

  11. Deriving quantitative dynamics information for proteins and RNAs using ROTDIF with a graphical user interface.

    Science.gov (United States)

    Berlin, Konstantin; Longhini, Andrew; Dayie, T Kwaku; Fushman, David

    2013-12-01

    To facilitate rigorous analysis of molecular motions in proteins, DNA, and RNA, we present a new version of ROTDIF, a program for determining the overall rotational diffusion tensor from single- or multiple-field nuclear magnetic resonance relaxation data. We introduce four major features that expand the program's versatility and usability. The first feature is the ability to analyze, separately or together, (13)C and/or (15)N relaxation data collected at a single or multiple fields. A significant improvement in the accuracy compared to direct analysis of R2/R1 ratios, especially critical for analysis of (13)C relaxation data, is achieved by subtracting high-frequency contributions to relaxation rates. The second new feature is an improved method for computing the rotational diffusion tensor in the presence of biased errors, such as large conformational exchange contributions, that significantly enhances the accuracy of the computation. The third new feature is the integration of the domain alignment and docking module for relaxation-based structure determination of multi-domain systems. Finally, to improve accessibility to all the program features, we introduced a graphical user interface that simplifies and speeds up the analysis of the data. Written in Java, the new ROTDIF can run on virtually any computer platform. In addition, the new ROTDIF achieves an order of magnitude speedup over the previous version by implementing a more efficient deterministic minimization algorithm. We not only demonstrate the improvement in accuracy and speed of the new algorithm for synthetic and experimental (13)C and (15)N relaxation data for several proteins and nucleic acids, but also show that careful analysis required especially for characterizing RNA dynamics allowed us to uncover subtle conformational changes in RNA as a function of temperature that were opaque to previous analysis.

  12. Web-based Toolkit for Dynamic Generation of Data Processors

    Science.gov (United States)

    Patel, J.; Dascalu, S.; Harris, F. C.; Benedict, K. K.; Gollberg, G.; Sheneman, L.

    2011-12-01

    All computation-intensive scientific research uses structured datasets, including hydrology and all other types of climate-related research. When it comes to testing their hypotheses, researchers might use the same dataset differently, and modify, transform, or convert it to meet their research needs. Currently, many researchers spend a good amount of time performing data processing and building tools to speed up this process. They might routinely repeat the same process activities for new research projects, spending precious time that otherwise could be dedicated to analyzing and interpreting the data. Numerous tools are available to run tests on prepared datasets and many of them work with datasets in different formats. However, there is still a significant need for applications that can comprehensively handle data transformation and conversion activities and help prepare the various processed datasets required by the researchers. We propose a web-based application (a software toolkit) that dynamically generates data processors capable of performing data conversions, transformations, and customizations based on user-defined mappings and selections. As a first step, the proposed solution allows the users to define various data structures and, in the next step, can select various file formats and data conversions for their datasets of interest. In a simple scenario, the core of the proposed web-based toolkit allows the users to define direct mappings between input and output data structures. The toolkit will also support defining complex mappings involving the use of pre-defined sets of mathematical, statistical, date/time, and text manipulation functions. Furthermore, the users will be allowed to define logical cases for input data filtering and sampling. At the end of the process, the toolkit is designed to generate reusable source code and executable binary files for download and use by the scientists. The application is also designed to store all data

  13. ToxPi Graphical User Interface 2.0: Dynamic exploration, visualization, and sharing of integrated data models.

    Science.gov (United States)

    Marvel, Skylar W; To, Kimberly; Grimm, Fabian A; Wright, Fred A; Rusyn, Ivan; Reif, David M

    2018-03-05

    Drawing integrated conclusions from diverse source data requires synthesis across multiple types of information. The ToxPi (Toxicological Prioritization Index) is an analytical framework that was developed to enable integration of multiple sources of evidence by transforming data into integrated, visual profiles. Methodological improvements have advanced ToxPi and expanded its applicability, necessitating a new, consolidated software platform to provide functionality, while preserving flexibility for future updates. We detail the implementation of a new graphical user interface for ToxPi (Toxicological Prioritization Index) that provides interactive visualization, analysis, reporting, and portability. The interface is deployed as a stand-alone, platform-independent Java application, with a modular design to accommodate inclusion of future analytics. The new ToxPi interface introduces several features, from flexible data import formats (including legacy formats that permit backward compatibility) to similarity-based clustering to options for high-resolution graphical output. We present the new ToxPi interface for dynamic exploration, visualization, and sharing of integrated data models. The ToxPi interface is freely-available as a single compressed download that includes the main Java executable, all libraries, example data files, and a complete user manual from http://toxpi.org .

  14. A study on dynamic evaluation methods for human-machine interfaces in advanced control rooms

    International Nuclear Information System (INIS)

    Park, Jin Kyun

    1998-02-01

    Extensive efforts have been performed to reveal factors that largely affect to the safety of nuclear power plants (NPPs). Among them, human factors were known as a dominant cause of a severe accident, such as Three Mile Island and Chernobyl accidents. Thus a lot of efforts to resolve human factors related problems have been spent, and one of these efforts is an advanced control room (ACR) design to enhance human performance and the safety of NPPs. There are two important trends in the design of ACRs. The first one is increasing automation level, and the second one is the development of computer based compact workstations for control room operations including intelligent operator aid systems. However, several problems have been reported when another factors are not properly incorporated into the design of ACRs. Among them, one of the most important factors that significantly affect to operator performance is the design of human machine interfaces (HMIs). Thus, HMI evaluation should be emphasized to ensure appropriateness of HMI designs and the safety of NPPs. In general, two kinds of evaluations have been frequently used to assess appropriateness of the proposed HMI design. The one is the static evaluation and the other is the dynamic evaluation. Here, the static evaluation is the one based on guidelines that are extracted from various researches on HMI designs. And the dynamic evaluation generally attempts to evaluate and predict human performance through a model that can describe cognitive behaviors of human or interactions between HMIs and human. However, the static evaluation seems to be inappropriate because it can't properly capture context of task environment that strongly affects to human performance. In addition, in case of dynamic evaluations, development of a model that can sufficiently describe interactions or cognitive behaviors of human operators is very arduous and laborious. To overcome these problems, dynamic evaluation methods that can

  15. Electronic structure and electron dynamics at an organic molecule/metal interface: interface states of tetra-tert-butyl-imine/Au(111)

    International Nuclear Information System (INIS)

    Hagen, Sebastian; Wolf, Martin; Tegeder, Petra; Luo Ying; Haag, Rainer

    2010-01-01

    Time- and angle-resolved two-photon photoemission (2PPE) spectroscopies have been used to investigated the electronic structure, electron dynamics and localization at the interface between tetra-tert-butyl imine (TBI) and Au(111). At a TBI coverage of one monolayer (ML), the two highest occupied molecular orbitals, HOMO and HOMO-1, are observed at an energy of -1.9 and -2.6 eV below the Fermi level (E F ), respectively, and coincide with the d-band features of the Au substrate. In the unoccupied electronic structure, the lowest unoccupied molecular orbital (LUMO) has been observed at 1.6 eV with respect to E F . In addition, two delocalized states that arise from the modified image potential at the TBI/metal interface have been identified. Their binding energies depend strongly on the adsorption structure of the TBI adlayer, which is coverage dependent in the submonolayer (≤1 ML) regime. Thus the binding energy of the lower interface state (IS) shifts from 3.5 eV at 1.0 ML to 4.0 eV at 0.5 ML, which is accompanied by a pronounced decrease in its lifetime from 100 fs to below 10 fs. This is a result of differences in the wave function overlap with electronic states of the Au(111) substrate at different binding energies. This study shows that in order to fully understand the electronic structure of organic adsorbates at metal surfaces, not only adsorbate- and substrate-induced electronic states have to be considered but also ISs, which are the result of a potential formed by the interaction between the adsorbate and the substrate.

  16. Further Validation of Simulated Dynamic Interface Testing Techniques as a Tool in the Forecasting of Air Vehicle Deck Limits

    Science.gov (United States)

    2010-01-01

    UAV Autonomy program which includes intelligent reasoning for autonomy, technologies to enhance see and avoid capabilities, object identification ...along the ship’s base recovery course (BRC). The pilot then flies toward the stern of the ship, aligning his approach path with the ship’s lineup line...quiescent point identification . CONCLUSIONS The primary goal for conducting dynamic interface analysis is to expand existing operating envelopes and

  17. Molecular dynamics study of kinetic boundary condition at an interface between a polyatomic vapor and its condensed phase

    OpenAIRE

    Ishiyama, Tatsuya; Yano, Takeru; Fujikawa, Shigeo

    2004-01-01

    The kinetic boundary condition for the Boltzmann equation at an interface between a polyatomic vapor and its liquid phase is investigated by the numerical method of molecular dynamics, with particular emphasis on the functional form of the evaporation part of the boundary condition, including the evaporation coefficient. The present study is an extension of a previous one for argon [Ishiyama, Yano, and Fujikawa, Phys. Fluids 16, 2899 (2004)] to water and methanol, typical examples of polyatom...

  18. 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

  19. Dynamic optical bistability in resonantly enhanced Raman generation

    International Nuclear Information System (INIS)

    Novikova, I.; Phillips, D.F.; Zibrov, A.S.; Andre, A.; Walsworth, R.L.

    2004-01-01

    We report observations of novel dynamic behavior in resonantly enhanced stimulated Raman scattering in Rb vapor. In particular, we demonstrate a dynamic hysteresis of the Raman scattered optical field in response to changes of the drive laser field intensity and/or frequency. This effect may be described as a dynamic form of optical bistability resulting from the formation and decay of atomic coherence. We have applied this phenomenon to the realization of an all-optical switch

  20. 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…

  1. Topological interface states and effects for next generation of innovative devices

    International Nuclear Information System (INIS)

    Kantser, Valeriu; Carlig, Sergiu

    2013-01-01

    Topological insulators (TI) have opened a gateway to search new quantum electronic phase of the condensed matter as well as to pave new platform of modern technology. This stems mainly on their unique surface states that are protected by time-reversal symmetry, show the Dirac cones connecting the inverted conduction and valence bands and exhibit unique spin-momentum locking property. Increasing the surface state contribution in proportion to the bulk of material is critical to investigate the surface states and for future innovative device applications. The way to achieve this is to configure topological insulators into nanostructures, which at the same time in combination with others materials significantly enlarge the variety of new states and phenomena. This article reviews the recent progress made in topological insulator nano heterostructures electronic states investigation. The state of art of different new scenario of engineering topologically interface states in the TI heterostructures are revealed, in particular by using polarization fields and antiferromagnetic ordering. Some of new proposals for innovative electronic devices are discussed. (authors)

  2. 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.

  3. 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.

  4. Trimethylamine N-oxide (TMAO) and tert-butyl alcohol (TBA) at hydrophobic interfaces: insights from molecular dynamics simulations.

    Science.gov (United States)

    Fiore, Andrew; Venkateshwaran, Vasudevan; Garde, Shekhar

    2013-06-25

    TMAO, a potent osmolyte, and TBA, a denaturant, have similar molecular architecture but somewhat different chemistry. We employ extensive molecular dynamics simulations to quantify their behavior at vapor-water and octane-water interfaces. We show that interfacial structure-density and orientation-and their dependence on solution concentration are markedly different for the two molecules. TMAO molecules are moderately surface active and adopt orientations with their N-O vector approximately parallel to the aqueous interface. That is, not all methyl groups of TMAO at the interface point away from the water phase. In contrast, TBA molecules act as molecular amphiphiles, are highly surface active, and, at low concentrations, adopt orientations with their methyl groups pointing away and the C-O vector pointing directly into water. The behavior of TMAO at aqueous interfaces is only weakly dependent on its solution concentration, whereas that of TBA depends strongly on concentration. We show that this concentration dependence arises from their different hydrogen bonding capabilities-TMAO can only accept hydrogen bonds from water, whereas TBA can accept (donate) hydrogen bonds from (to) water or other TBA molecules. The ability to self-associate, particularly visible in TBA molecules in the interfacial layer, allows them to sample a broad range of orientations at higher concentrations. In light of the role of TMAO and TBA in biomolecular stability, our results provide a reference with which to compare their behavior near biological interfaces. Also, given the ubiquity of aqueous interfaces in biology, chemistry, and technology, our results may be useful in the design of interfacially active small molecules with the aim to control their orientations and interactions.

  5. Molecular dynamics simulation of self-driven solid state amorphization at Ni/Zr interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, M.G. [Ecole Polytechnique, 91 - Palaiseau (France). Lab. des Solides Irradies]|[Massachusetts Inst. of Tech., Cambridge (United States). Dept. of Materials Science and Engineering; Pontikis, V. [Ecole Polytechnique, 91 - Palaiseau (France). Lab. des Solides Irradies

    1996-08-01

    We present results of an atomistic simulation study of a Ni/Zr heterophase interface. Our model is consistent with experiments and shows that the semi-coherent boundary is stable at finite temperatures and mixing does not occur. The introduction of free surfaces intercepting the hetero-interface allows for composition fluctuations to take place and trigger the mixing process. Interdiffusion proceeds and produces a disordered structure which propagates into the volume at the expense of the ordered phase. (orig.)

  6. 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.

  7. Ground Reaction Forces Generated During Rhythmical Squats as a Dynamic Loads of the Structure

    Science.gov (United States)

    Pantak, Marek

    2017-10-01

    Dynamic forces generated by moving persons can lead to excessive vibration of the long span, slender and lightweight structure such as floors, stairs, stadium stands and footbridges. These dynamic forces are generated during walking, running, jumping and rhythmical body swaying in vertical or horizontal direction etc. In the paper the mathematical models of the Ground Reaction Forces (GRFs) generated during squats have been presented. Elaborated models was compared to the GRFs measured during laboratory tests carried out by author in wide range of frequency using force platform. Moreover, the GRFs models were evaluated during dynamic numerical analyses and dynamic field tests of the exemplary structure (steel footbridge).

  8. Power quality improvement by using STATCOM control scheme in wind energy generation interface to grid

    Science.gov (United States)

    Kirmani, Sheeraz; Kumar, Brijesh

    2018-01-01

    “Electric Power Quality (EPQ) is a term that refers to maintaining the near sinusoidal waveform of power distribution bus voltages and currents at rated magnitude and frequency”. Today customers are more aware of the seriousness that the power quality possesses, this prompt the utilities to assure good quality of power to their customer. The power quality is basically customer centric. Increased focus of utilities toward maintaining reliable power supply by employing power quality improvement tools has reduced the power outages and black out considerably. Good power quality is the characteristic of reliable power supply. Low power factor, harmonic pollution, load imbalance, fast voltage variations are some common parameters which are used to define the power quality. If the power quality issues are not checked i.e. the parameters that define power quality doesn't fall within the predefined standards than it will lead into high electricity bill, high running cost in industries, malfunctioning of equipments, challenges in connecting renewable. Capacitor banks, FACTS devices, harmonic filters, SVC’s (static voltage compensators), STATCOM (Static-Compensator) are the solutions to achieve the power quality. The performance of Wind turbine generators is affected by poor quality power, at the same time these wind power generating plant affects the power quality negatively. This paper presents the STATCOM-BESS (battery energy storage system) system and studies its impact on the power quality in a system which consists of wind turbine generator, non linear load, hysteresis controller for controlling the operation of STATCOM and grid. The model is simulated in the MATLAB/Simulink. This scheme mitigates the power quality issues, improves voltage profile and also reduces harmonic distortion of the waveforms. BESS level out the imbalances caused in real power due to intermittent nature of wind power available due to varying wind speeds.

  9. The influence of molecular interface modification on the charge dynamics of polymeric semiconductor:ZnO heterostructure

    Energy Technology Data Exchange (ETDEWEB)

    Rezasoltani, Elham, E-mail: elham.rezasoltani@umontreal.ca; Silva, Carlos [Département de physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec H3C 3J7 (Canada); Wang, Mingqing; Hill, Ian G. [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 4R2 (Canada)

    2014-08-21

    We demonstrate an enhancement of photocurrent in hybrid photovoltaic cells based on nanoparticles of zinc oxide (ZnO) and poly(3-hexylthiophene) (P3HT), through molecular interface modification with and without cis-bis(4,4′-dicarboxy-2,2′bipyridine) ruthenium (II) (N3-dye) and α-Sexithiophen-2-yl-phosphonic Acid (6TP) as interface modifiers. We identify the formation of long-lived polarons at P3HT:ZnO interface by means of quasi-steady-state photoinduced absorption (PIA) spectroscopy. Furthermore, by probing the pump-modulation-frequency-dependent PIA signal, we find that P3HT:ZnO-N3 and P3HT:ZnO-6TP exhibit more sharply decaying density with increasing modulation frequency, which is indicative of a longer average lifetime, approximating 1 ms as opposed to ∼0.2 ms without ZnO surface modification. This highlights the importance of the molecular interface modification in the steady-state polaron dynamics in hybrid solar cells.

  10. Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures

    Science.gov (United States)

    Tang, Cui-Ming; Chen, Xiao-Xu; Cheng, Xin-Lu; Zhang, Chao-Yang; Lu, Zhi-Peng

    2018-05-01

    The thermite reaction at Al/CuO nano-interfaces is investigated with ab initio molecular dynamics calculations in canonical ensemble at 500 K, 800 K, 1200 K and 1500 K, respectively. The reaction process and reaction products are analyzed in terms of chemical bonds, average charge, time constants and total potential energy. The activity of the reactants enhances with increasing temperature, which induces a faster thermite reaction. The alloy reaction obviously expands outward at Cu-rich interface of Al/CuO system, and the reaction between Al and O atoms obviously expands outward at O-rich interface as temperature increases. Different reaction products are found at the outermost layer of different interfaces in the Al/CuO system. In generally, the average charge of the outer layer aluminum atoms (i.e., Al1, Al2, Al5 and Al6) increases with temperature. The potential energy of Al/CuO system decreases significantly, which indicates that drastic exothermic reaction occurs at the Al/CuO system. This research enhances fundamental understanding in temperature effect on the thermite reaction at atomic level, which can potentially open new possibilities for its industrial application.

  11. Interface Si donor control to improve dynamic performance of AlGaN/GaN MIS-HEMTs

    Directory of Open Access Journals (Sweden)

    Liang Song

    2017-12-01

    Full Text Available In this letter, we have studied the performance of AlGaN/GaN metal-insulator-semiconductor high electron mobility transistors (MIS-HEMTs with different interface Si donor incorporation which is tuned during the deposition process of LPCVD-SiNx which is adopted as gate dielectric and passivation layer. Current collapse of the MIS-HEMTs without field plate is suppressed more effectively by increasing the SiH2Cl2/NH3 flow ratio and the normalized dynamic on-resistance (RON is reduced two orders magnitude after off-state VDS stress of 600 V for 10 ms. Through interface characterization, we have found that the interface deep-level traps distribution with high Si donor incorporation by increasing the SiH2Cl2/NH3 flow ratio is lowered. It’s indicated that the Si donors are most likely to fill and screen the deep-level traps at the interface resulting in the suppression of slow trapping process and the virtual gate effect. Although the Si donor incorporation brings about the increase of gate leakage current (IGS, no clear degradation of breakdown voltage can be seen by choosing appropriate SiH2Cl2/NH3 flow ratio.

  12. 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.

  13. Electronic structure and lattice dynamics at the interface of single layer FeSe and SrTiO3

    Science.gov (United States)

    Ahmed, Towfiq; Balatsky, Alexander; Zhu, Jian-Xin

    Recent discovery of high-temperature superconductivity with the superconducting energy gap opening at temperatures close to or above the liquid nitrogen boiling point in the single-layer FeSe grown on SrTiO3 has attracted significant interest. It suggests that the interface effects can be utilized to enhance the superconductivity. It has been shown recently that the coupling between the electrons in FeSe and vibrational modes at the interface play an important role. Here we report on a detailed study of electronic structure and lattice dynamics in the single-layer FeSe/SrTiO3 interface by using the state-of-art electronic structure method within the density functional theory. The nature of the vibrational modes at the interface and their coupling to the electronic degrees of freedom are analyzed. In addition, the effect of hole and electron doping in SrTiO3 on the electron-mode coupling strength is also considered. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and was supported by the DOE Office of Basic Energy Sciences.

  14. 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.

  15. Interface Si donor control to improve dynamic performance of AlGaN/GaN MIS-HEMTs

    Science.gov (United States)

    Song, Liang; Fu, Kai; Zhang, Zhili; Sun, Shichuang; Li, Weiyi; Yu, Guohao; Hao, Ronghui; Fan, Yaming; Shi, Wenhua; Cai, Yong; Zhang, Baoshun

    2017-12-01

    In this letter, we have studied the performance of AlGaN/GaN metal-insulator-semiconductor high electron mobility transistors (MIS-HEMTs) with different interface Si donor incorporation which is tuned during the deposition process of LPCVD-SiNx which is adopted as gate dielectric and passivation layer. Current collapse of the MIS-HEMTs without field plate is suppressed more effectively by increasing the SiH2Cl2/NH3 flow ratio and the normalized dynamic on-resistance (RON) is reduced two orders magnitude after off-state VDS stress of 600 V for 10 ms. Through interface characterization, we have found that the interface deep-level traps distribution with high Si donor incorporation by increasing the SiH2Cl2/NH3 flow ratio is lowered. It's indicated that the Si donors are most likely to fill and screen the deep-level traps at the interface resulting in the suppression of slow trapping process and the virtual gate effect. Although the Si donor incorporation brings about the increase of gate leakage current (IGS), no clear degradation of breakdown voltage can be seen by choosing appropriate SiH2Cl2/NH3 flow ratio.

  16. Dynamic propagation of a weak-discontinuous interface crack between two dissimilar functionally graded layers under anti-plane shear

    International Nuclear Information System (INIS)

    Shin, Jeong Woo; Lee, Young Shin

    2011-01-01

    The dynamic propagation of an interface crack between two functionally graded material (FGM) layers under anti-plane shear is analyzed using the integral transform method. The properties of the FGM layers vary continuously along their thicknesses. The properties of the two FGM layers vary and the two layers are connected weak-discontinuously. A constant velocity Yoffe-type moving crack is considered. The Fourier transform is used to reduce the problem to a dual integral equation, which is then expressed to a Fredholm integral equation of the second kind. Numerical values on the dynamic energy release rate (DERR) are presented for the FGM to show the effect of the gradient of material properties, crack moving velocity, and thickness of FGM layers. The following are helpful to increase resistance to interface crack propagation in FGMs: a) increasing the gradient of material properties, b) an increase of shear modulus and density from the interface to the upper and lower free surface, and c) increasing the thickness of the FGM layer. The DERR increases or decreases with increase of the crack moving velocity

  17. Statics and dynamics of free and hydrogen-bonded OH groups at the air/water interface.

    Science.gov (United States)

    Vila Verde, Ana; Bolhuis, Peter G; Campen, R Kramer

    2012-08-09

    We use classical atomistic molecular dynamics simulations of two water models (SPC/E and TIP4P/2005) to investigate the orientation and reorientation dynamics of two subpopulations of OH groups belonging to water molecules at the air/water interface at 300 K: those OH groups that donate a hydrogen bond (called "bonded") and those that do not (called "free"). Free interfacial OH groups reorient in two distinct regimes: a fast regime from 0 to 1 ps and a slow regime thereafter. Qualitatively similar behavior was reported by others for free OH groups near extended hydrophobic surfaces. In contrast, the net reorientation of bonded OH groups occurs at a rate similar to that of bulk water. This similarity in reorientation rate results from compensation of two effects: decreasing frequency of hydrogen-bond breaking/formation (i.e., hydrogen-bond exchange) and faster rotation of intact hydrogen bonds. Both changes result from the decrease in density at the air/water interface relative to the bulk. Interestingly, because of the presence of capillary waves, the slowdown of hydrogen-bond exchange is significantly smaller than that reported for water near extended hydrophobic surfaces, but it is almost identical to that reported for water near small hydrophobic solutes. In this sense water at the air/water interface has characteristics of water of hydration of both small and extended hydrophobic solutes.

  18. 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....

  19. 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...

  20. Poled-glass devices: Influence of surfaces and interfaces

    DEFF Research Database (Denmark)

    Fage-Pedersen, Jacob; Jacobsen, Rune Shim; Kristensen, Martin

    2007-01-01

    Devices in periodically poled glass must have a large periodic variation of the built-in field. We show that the periodic variation can be severely degraded by charge dynamics taking place at the external (glass–air) interface or at internal (glass–glass) interfaces if the interfaces have...... the device, one can reveal the existence of imperfect interfaces by use of electric field induced second-harmonic generation....

  1. Aircraft dynamic loads generated in wake vortex encounters

    OpenAIRE

    Suñer Perucho, Carles

    2014-01-01

    The study illustrated in these pages was developed in the Structural Dynamics and Aeroelasticity Department of the Military Aircraft division of Airbus Defence and Space in Getafe, Madrid (Spain). That department is a multidisciplinary one involving several categories. Some of its competences are the analysis of impacts, acoustics and vibrations for the aircraft and all their systems. Also, the dynamic response of the aircraft to different events is part of the tasks for that department. It i...

  2. Next generation extended Lagrangian first principles molecular dynamics.

    Science.gov (United States)

    Niklasson, Anders M N

    2017-08-07

    Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

  3. Forest Management and the Evolution of Project Design in Dynamic Wildland Urban Interface Fire Environments

    Science.gov (United States)

    Conway, S.

    2014-12-01

    The Truckee Ranger District on the Tahoe National Forest, in the heart of the Sierra Nevada Mountains, has a rich history of human activities. Native American influences, comstock-era logging, fire suppression, development, and recreation have all shaped the natural environment into what it is today. Like much of our national forests in California, forest conditions that have developed are generally much more homogenous and less resistant to disturbance from fire, insect, and disease than they might have been without the myriad of human influences. However, in order to improve the resiliency of our forests to stand replacing disturbances like high severity fire, while managing for integrated anthropomorphic values, it is imperative that management evolve to meet those dynamic needs. Recent advances in remote sensing and GIS allow land managers more access to forest information and can inform site specific prescriptions to change site specific undesirable conditions. It is ecologically and politically complex, yet our forests deserve that microscope. This particular presentation will focus on how the Truckee Ranger District began this process of incorporating several values, generated from stakeholder collaboration, into one project's goals and how those lessons learned informed their most recent project.

  4. Graphical interface for the physics-based generation of inputs to 3D MEEC SGEMP and SREMP simulations

    International Nuclear Information System (INIS)

    Bland, M; Walters, D; Wondra, J

    1999-01-01

    A graphical user interface (GUI) is under development for the MEEC family of SGEMP and SREMP simulation codes [1,2]. 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

  5. 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.

  6. Structure and Interface Properties of Nanophase Ceramics: Multimillion Particle Molecular-Dynamics Simulations on Parallel Computer

    National Research Council Canada - National Science Library

    Kalia, Rajiv

    1997-01-01

    Large-scale molecular-dynamics (MD) simulations were performed to investigate: (1) sintering process, structural correlations, and mechanical behavior including dynamic fracture in microporous and nanophase Si3N4...

  7. Generating random numbers by means of nonlinear dynamic systems

    Science.gov (United States)

    Zang, Jiaqi; Hu, Haojie; Zhong, Juhua; Luo, Duanbin; Fang, Yi

    2018-07-01

    To introduce the randomness of a physical process to students, a chaotic pendulum experiment was opened in East China University of Science and Technology (ECUST) on the undergraduate level in the physics department. It was shown chaotic motion could be initiated through adjusting the operation of a chaotic pendulum. By using the data of the angular displacements of chaotic motion, random binary numerical arrays can be generated. To check the randomness of generated numerical arrays, the NIST Special Publication 800-20 method was adopted. As a result, it was found that all the random arrays which were generated by the chaotic motion could pass the validity criteria and some of them were even better than the quality of pseudo-random numbers generated by a computer. Through the experiments, it is demonstrated that chaotic pendulum can be used as an efficient mechanical facility in generating random numbers, and can be applied in teaching random motion to the students.

  8. Molecular dynamics simulations of the calcite/solution interface as a means to explore surface modifications induced by nitrate

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Sascha; Schmidt, Moritz [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Div. Surface Processes; Spijker, P. [Aalto Univ., Helsinki (Finland). Dept. of Applied Physics; Voitchovsky, K. [Durham Univ. (United Kingdom). Physics Dept.

    2016-07-01

    The reactivity of calcite, one of the most abundant minerals in the earth's crust, is determined by the molecular details of its interface with the contacting solution. Recently, it has been found that trace concentrations of NaNO{sub 3} severely affect calcite's (104) surface and its reactivity. Molecular dynamics (MD) simulations reveal density profiles of different ions near calcite's surface, with NO{sub 3}{sup -} able to reach closer to the surface than CO{sub 3}{sup 2-} and in higher concentrations. Additionally, incorporation of NO{sub 3}{sup -} into the surface significantly disturbs the water structure at the interface.

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

    International Nuclear Information System (INIS)

    Albano, Ezequiel V; Virgiliis, Andres de; Mueller, Marcus; Binder, Kurt

    2004-01-01

    Confined magnetic Ising films in a L x D geometry (L w (h). For T w (h) (T>T w (h)) such an interface is bounded (unbounded) to the walls, while right at T w (h) the interface is freely fluctuating around the centre of the film. Starting from disordered configurations, corresponding to T → ∞, 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 τ max ∝ L 2 and subsequently relax to the stationary, equilibrium behaviour. The characteristic time for such a relaxation scales as τ R ∝ L 4 , as expected from theoretical arguments, that are discussed in detail

  10. Conversational module-based simulation system as a human interface to versatile dynamic simulation of nuclear power plant

    International Nuclear Information System (INIS)

    Yoshikawa, H.; Nakaya, K.; Wakabayashi, J.

    1986-01-01

    A new conversational simulation system is proposed which aims at effective re-utilization of software resources as module database, and conducting versatile simulations easily by automatic module integration with the help of user-friendly interfaces. The whole simulation system is composed of the four parts: master module library and pre-compiler system as the core system, while module database management system and simulation execution support system for the user interfaces. Basic methods employed in the system are mentioned with their knowledge representation and the relationship with the human information processing. An example practice of an LMFBR reactor dynamic simulation by the system demonstrated its capability to integrate a large simulation program and the related input/output files automatically by a single user

  11. Microspatial ecotone dynamics at a shifting range limit: plant-soil variation across salt marsh-mangrove interfaces.

    Science.gov (United States)

    Yando, E S; Osland, M J; Hester, M W

    2018-05-01

    Ecotone dynamics and shifting range limits can be used to advance our understanding of the ecological implications of future range expansions in response to climate change. In the northern Gulf of Mexico, the salt marsh-mangrove ecotone is an area where range limits and ecotone dynamics can be studied in tandem as recent decreases in winter temperature extremes have allowed for mangrove expansion at the expense of salt marsh. In this study, we assessed aboveground and belowground plant-soil dynamics across the salt marsh-mangrove ecotone quantifying micro-spatial patterns in horizontal extent. Specifically, we studied vegetation and rooting dynamics of large and small trees, the impact of salt marshes (e.g. species and structure) on mangroves, and the influence of vegetation on soil properties along transects from underneath the mangrove canopy into the surrounding salt marsh. Vegetation and rooting dynamics differed in horizontal reach, and there was a positive relationship between mangrove tree height and rooting extent. We found that the horizontal expansion of mangrove roots into salt marsh extended up to eight meters beyond the aboveground boundary. Variation in vegetation structure and local hydrology appear to control mangrove seedling dynamics. Finally, soil carbon density and organic matter did not differ within locations across the salt marsh-mangrove interface. By studying aboveground and belowground variation across the ecotone, we can better predict the ecological effects of continued range expansion in response to climate change.

  12. Microspatial ecotone dynamics at a shifting range limit: plant–soil variation across salt marsh–mangrove interfaces

    Science.gov (United States)

    Yando, Erik S.; Osland, Michael J.; Hester, Mark H.

    2018-01-01

    Ecotone dynamics and shifting range limits can be used to advance our understanding of the ecological implications of future range expansions in response to climate change. In the northern Gulf of Mexico, the salt marsh–mangrove ecotone is an area where range limits and ecotone dynamics can be studied in tandem as recent decreases in winter temperature extremes have allowed for mangrove expansion at the expense of salt marsh. In this study, we assessed aboveground and belowground plant–soil dynamics across the salt marsh–mangrove ecotone quantifying micro-spatial patterns in horizontal extent. Specifically, we studied vegetation and rooting dynamics of large and small trees, the impact of salt marshes (e.g. species and structure) on mangroves, and the influence of vegetation on soil properties along transects from underneath the mangrove canopy into the surrounding salt marsh. Vegetation and rooting dynamics differed in horizontal reach, and there was a positive relationship between mangrove tree height and rooting extent. We found that the horizontal expansion of mangrove roots into salt marsh extended up to eight meters beyond the aboveground boundary. Variation in vegetation structure and local hydrology appear to control mangrove seedling dynamics. Finally, soil carbon density and organic matter did not differ within locations across the salt marsh-mangrove interface. By studying aboveground and belowground variation across the ecotone, we can better predict the ecological effects of continued range expansion in response to climate change.

  13. Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

    Science.gov (United States)

    Negre, Christian

    2017-06-01

    A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

  14. 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.

  15. Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface.

    Science.gov (United States)

    Chevrot, G; Schurhammer, R; Wipff, G

    2007-04-28

    We report a molecular dynamics study of chlorinated cobalt bis(dicarbollide) anions [(B(9)C(2)H(8)Cl(3))(2)Co](-)"CCD(-)" in octanol and at the octanol-water interface, with the main aim to understand why these hydrophobic species act as strong synergists in assisted liquid-liquid cation extraction. Neat octanol is quite heterogeneous and is found to display dual solvation properties, allowing to well solubilize CCD(-), Cs(+) salts in the form of diluted pairs or oligomers, without displaying aggregation. At the aqueous interface, octanol behaves as an amphiphile, forming either monolayers or bilayers, depending on the initial state and confinement conditions. In biphasic octanol-water systems, CCD(-) anions are found to mainly partition to the organic phase, thus attracting Cs(+) or even more hydrophilic counterions like Eu(3+) into that phase. The remaining CCD(-) anions adsorb at the interface, but are less surface active than at the chloroform interface. Finally, we compare the interfacial behavior of the Eu(BTP)(3)(3+) complex in the absence and in the presence of CCD(-) anions and extractant molecules. It is found that when the CCD(-)'s are concentrated enough, the complex is extracted to the octanol phase. Otherwise, it is trapped at the interface, attracted by water. These results are compared to those obtained with chloroform as organic phase and discussed in the context of synergistic effect of CCD(-) in liquid-liquid extraction, pointing to the importance of dual solvation properties of octanol and of the hydrophobic character of CCD(-) for synergistic extraction of cations.

  16. Allosteric analysis of glucocorticoid receptor-DNA interface induced by cyclic Py-Im polyamide: a molecular dynamics simulation study.

    Directory of Open Access Journals (Sweden)

    Yaru Wang

    Full Text Available BACKGROUND: It has been extensively developed in recent years that cell-permeable small molecules, such as polyamide, can be programmed to disrupt transcription factor-DNA interfaces and can silence aberrant gene expression. For example, cyclic pyrrole-imidazole polyamide that competes with glucocorticoid receptor (GR for binding to glucocorticoid response elements could be expected to affect the DNA dependent binding by interfering with the protein-DNA interface. However, how such small molecules affect the transcription factor-DNA interfaces and gene regulatory pathways through DNA structure distortion is not fully understood so far. METHODOLOGY/PRINCIPAL FINDINGS: In the present work, we have constructed some models, especially the ternary model of polyamides+DNA+GR DNA-binding domain (GRDBD dimer, and carried out molecular dynamics simulations and free energy calculations for them to address how polyamide molecules disrupt the GRDBD and DNA interface when polyamide and protein bind at the same sites on opposite grooves of DNA. CONCLUSIONS/SIGNIFICANCE: We found that the cyclic polyamide binding in minor groove of DNA can induce a large structural perturbation of DNA, i.e. a >4 Å widening of the DNA minor groove and a compression of the major groove by more than 4 Å as compared with the DNA molecule in the GRDBD dimer+DNA complex. Further investigations for the ternary system of polyamides+DNA+GRDBD dimer and the binary system of allosteric DNA+GRDBD dimer revealed that the compression of DNA major groove surface causes GRDBD to move away from the DNA major groove with the initial average distance of ∼4 Å to the final average distance of ∼10 Å during 40 ns simulation course. Therefore, this study straightforward explores how small molecule targeting specific sites in the DNA minor groove disrupts the transcription factor-DNA interface in DNA major groove, and consequently modulates gene expression.

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

    Science.gov (United States)

    Bozio, Renato; Righetto, Marcello; Minotto, Alessandro

    2017-08-01

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

  18. 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.

  19. Dynamical generation of a composite quark-lepton symmetry

    International Nuclear Information System (INIS)

    Yasue, Masaki.

    1981-05-01

    We demonstrate the possibility that a basic [SU(2)]sup(N) symmetry of N subconstituents, which describes particle and antiparticle transitions, generates at most an ''effective'' SO(2N) symmetry and at least an ''effective'' SU(N) x U(1) symmetry of composite quarks and leptons whose states are specified by the N different kinds of subconstituents. The generators of the ''effective'' symmetry, are identified by the correct algebraic properties specific to SO(2N) of composite operators constructed from the [SU(2)]sup(N)-operators acting on the composite quark-lepton states. The composite quarks and leptons are found to respect SO(4) x SO(6) or SU(2)sub(L) x U(1)sub(R) x SU(3)sub(c) x U(1)sub(B-L) according to a new selection rule, which are generated by the bilinear products of the raising and lowering operators of [SU(2)] 5 . This construction of the SO(4) x SO(6) generators allows us to uniquely define the five quantum numbers of that symmetry even at the subconstituent level. The full SO(10) generators can be also constructed; however, one needs a newly arranged [SU(2)] 5 symmetry only defined at the composite level, the generators of which turn out to be at most N body operators of the original [SU(2)] 5 . (author)

  20. Perspective of next generation training system from the viewpoints of human interfaces. Human interface kara mita kyoiku kunren system no genjo to kongo no tenbo

    Energy Technology Data Exchange (ETDEWEB)

    Nishida, S [Mitsubishi Electric Corp., Tokyo (Japan)

    1992-12-10

    This paper describes an education and training system placing its emphasis on human interfaces. The paper indicates that the currently used education and training systems lack training functions to cultivate knowledge-based judgment abilities that can find adequate solutions to events that have not been experienced previously; such judgments require deep understanding on the objects; and this training requires a system to aid the comprehension based on knowledges in the realm of recognition science for the 'human understanding'. Next, a pedagogical interface is proposed for aiding the comprehension. The paper enumerates functions indispensable for the comprehension including setting the 'loop for representation and examination', aiding the representation to examination loop, aiding roles by others, and realizing interactions through a hypothetical world. Also enumerated as fundamental techniques to structure such interface are information structuring techniques, groupware techniques, and virtual reality techniques. 19 refs., 10 figs.

  1. THz Generation Using Fluxon Dynamics in High Temperature Superconductors

    DEFF Research Database (Denmark)

    Pedersen, Niels Falsig; Madsen, S.

    2009-01-01

    We consider THz emission due to fluxon dynamics in a stack of inductively coupled long Josephson junctions connected electrically to a resonant cavity. By comparing to experiments on Josephson junction parametric amplifiers we consider the role of a negative resistance in connection with THz emis...

  2. Fractal sets generated by chemical reactions discrete chaotic dynamics

    International Nuclear Information System (INIS)

    Gontar, V.; Grechko, O.

    2007-01-01

    Fractal sets composed by the parameters values of difference equations derived from chemical reactions discrete chaotic dynamics (DCD) and corresponding to the sequences of symmetrical patterns were obtained in this work. Examples of fractal sets with the corresponding symmetrical patterns have been presented

  3. Generating Realistic Dynamic Prices and Services for the Smart Grid

    NARCIS (Netherlands)

    Pagani, G. A.; Aiello, M.

    2014-01-01

    The smart grid promises to change the way people manage their energy needs, to facilitate the inclusion of small-scale renewable sources, and to open the energy market to all. One of the enabling instruments is the real-time pricing of energy at the retail level: dynamic and flexible tariffs will

  4. Molecular dynamics simulations of the hydrophobin SC3 at a hydrophobic/hydrophilic interface

    NARCIS (Netherlands)

    Fan, Hao; Wang, Xiaoqin; Zhu, Jiang; Robillard, George T.; Mark, Alan E.

    2006-01-01

    Hydrophobins are small (similar to 100 aa) proteins that have an important role in the growth and development of mycelial fungi. They are surface active and, after secretion by the fungi, self-assemble into amphipathic membranes at hydrophobic/hydrophilic interfaces, reversing the hydrophobicity of

  5. Molecular scale structure and dynamics at an ionic liquid/electrode interface

    DEFF Research Database (Denmark)

    Reichert, Peter; Kjær, Kasper Skov; Brandt van Driel, Tim

    2018-01-01

    After a century of research, the potential-dependent ion distribution at electrode/electrolyte interfaces is still under debate. In particular for solvent-free electrolytes such as room-temperature ionic liquids, classical theories for the electrical double layer are not applicable. Using a combi...

  6. The effects of the pedestal/floor interface on the dynamic characteristics of the storage ring girder support assemblies

    International Nuclear Information System (INIS)

    Jendrzejczyk, J.A.; Chen, S.S.; Zhu, S.; Mangra, D.; Smith, R.K.

    1993-05-01

    To avoid unacceptable vibration of the storage ring quadrupoles, and to ensure that the established vibration criteria are satisfied, the philosophy from inception of the APS has been (1) to locate and design the machine to minimize motion of the storage ring basemat and, (2) following construction, to monitor machine operation and user experiments to ensure that vibration sources are not introduced. This report addresses the design of the storage ring girder support assemblies, and, specifically, the effect of the pedestal/floor interface on the dynamic characteristics (i.e., resonant frequencies, damping, and mode shape)

  7. 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.

  8. Mobile charge generation dynamics in P3HT: PCBM observed by time-resolved terahertz spectroscopy

    DEFF Research Database (Denmark)

    Cooke, D. G.; Krebs, Frederik C; Jepsen, Peter Uhd

    2012-01-01

    Ultra-broadband time-resolved terahertz spectroscopy is used to examine the sub-ps conductivity dynamics of a conjugated polymer bulk heterojunction film P3HT:PCBM. We directly observe mobile charge generation dynamics on a sub-100 fs time scale.......Ultra-broadband time-resolved terahertz spectroscopy is used to examine the sub-ps conductivity dynamics of a conjugated polymer bulk heterojunction film P3HT:PCBM. We directly observe mobile charge generation dynamics on a sub-100 fs time scale....

  9. Optimizing event-related potential based brain-computer interfaces: a systematic evaluation of dynamic stopping methods

    Science.gov (United States)

    Schreuder, Martijn; Höhne, Johannes; Blankertz, Benjamin; Haufe, Stefan; Dickhaus, Thorsten; Tangermann, Michael

    2013-06-01

    Objective. In brain-computer interface (BCI) research, systems based on event-related potentials (ERP) are considered particularly successful and robust. This stems in part from the repeated stimulation which counteracts the low signal-to-noise ratio in electroencephalograms. Repeated stimulation leads to an optimization problem, as more repetitions also cost more time. The optimal number of repetitions thus represents a data-dependent trade-off between the stimulation time and the obtained accuracy. Several methods for dealing with this have been proposed as ‘early stopping’, ‘dynamic stopping’ or ‘adaptive stimulation’. Despite their high potential for BCI systems at the patient's bedside, those methods are typically ignored in current BCI literature. The goal of the current study is to assess the benefit of these methods. Approach. This study assesses for the first time the existing methods on a common benchmark of both artificially generated data and real BCI data of 83 BCI sessions, allowing for a direct comparison between these methods in the context of text entry. Main results. The results clearly show the beneficial effect on the online performance of a BCI system, if the trade-off between the number of stimulus repetitions and accuracy is optimized. All assessed methods work very well for data of good subjects, and worse for data of low-performing subjects. Most methods, however, are robust in the sense that they do not reduce the performance below the baseline of a simple no stopping strategy. Significance. Since all methods can be realized as a module between the BCI and an application, minimal changes are needed to include these methods into existing BCI software architectures. Furthermore, the hyperparameters of most methods depend to a large extend on only a single variable—the discriminability of the training data. For the convenience of BCI practitioners, the present study proposes linear regression coefficients for directly estimating

  10. High-voltage pulsed generator for dynamic fragmentation of rocks.

    Science.gov (United States)

    Kovalchuk, B M; Kharlov, A V; Vizir, V A; Kumpyak, V V; Zorin, V B; Kiselev, V N

    2010-10-01

    A portable high-voltage (HV) pulsed generator has been designed for rock fragmentation experiments. The generator can be used also for other technological applications. The installation consists of low voltage block, HV block, coaxial transmission line, fragmentation chamber, and control system block. Low voltage block of the generator, consisting of a primary capacitor bank (300 μF) and a thyristor switch, stores pulse energy and transfers it to the HV block. The primary capacitor bank stores energy of 600 J at the maximum charging voltage of 2 kV. HV block includes HV pulsed step up transformer, HV capacitive storage, and two electrode gas switch. The following technical parameters of the generator were achieved: output voltage up to 300 kV, voltage rise time of ∼50 ns, current amplitude of ∼6 kA with the 40 Ω active load, and ∼20 kA in a rock fragmentation regime (with discharge in a rock-water mixture). Typical operation regime is a burst of 1000 pulses with a frequency of 10 Hz. The operation process can be controlled within a wide range of parameters. The entire installation (generator, transmission line, treatment chamber, and measuring probes) is designed like a continuous Faraday's cage (complete shielding) to exclude external electromagnetic perturbations.

  11. High-voltage pulsed generator for dynamic fragmentation of rocks

    Science.gov (United States)

    Kovalchuk, B. M.; Kharlov, A. V.; Vizir, V. A.; Kumpyak, V. V.; Zorin, V. B.; Kiselev, V. N.

    2010-10-01

    A portable high-voltage (HV) pulsed generator has been designed for rock fragmentation experiments. The generator can be used also for other technological applications. The installation consists of low voltage block, HV block, coaxial transmission line, fragmentation chamber, and control system block. Low voltage block of the generator, consisting of a primary capacitor bank (300 μF) and a thyristor switch, stores pulse energy and transfers it to the HV block. The primary capacitor bank stores energy of 600 J at the maximum charging voltage of 2 kV. HV block includes HV pulsed step up transformer, HV capacitive storage, and two electrode gas switch. The following technical parameters of the generator were achieved: output voltage up to 300 kV, voltage rise time of ˜50 ns, current amplitude of ˜6 kA with the 40 Ω active load, and ˜20 kA in a rock fragmentation regime (with discharge in a rock-water mixture). Typical operation regime is a burst of 1000 pulses with a frequency of 10 Hz. The operation process can be controlled within a wide range of parameters. The entire installation (generator, transmission line, treatment chamber, and measuring probes) is designed like a continuous Faraday's cage (complete shielding) to exclude external electromagnetic perturbations.

  12. Dynamic Session-Key Generation for Wireless Sensor Networks

    Directory of Open Access Journals (Sweden)

    Chen Chin-Ling

    2008-01-01

    Full Text Available Abstract Recently, wireless sensor networks have been used extensively in different domains. For example, if the wireless sensor node of a wireless sensor network is distributed in an insecure area, a secret key must be used to protect the transmission between the sensor nodes. Most of the existing methods consist of preselecting keys from a key pool and forming a key chain. Then, the sensor nodes make use of the key chain to encrypt the data. However, while the secret key is being transmitted, it can easily be exposed during transmission. We propose a dynamic key management protocol, which can improve the security of the key juxtaposed to existing methods. Additionally, the dynamic update of the key can lower the probability of the key to being guessed correctly. In addition, with the new protocol, attacks on the wireless sensor network can be avoided.

  13. Dynamic Session-Key Generation for Wireless Sensor Networks

    Directory of Open Access Journals (Sweden)

    Cheng-Ta Li

    2008-09-01

    Full Text Available Recently, wireless sensor networks have been used extensively in different domains. For example, if the wireless sensor node of a wireless sensor network is distributed in an insecure area, a secret key must be used to protect the transmission between the sensor nodes. Most of the existing methods consist of preselecting m keys from a key pool and forming a key chain. Then, the sensor nodes make use of the key chain to encrypt the data. However, while the secret key is being transmitted, it can easily be exposed during transmission. We propose a dynamic key management protocol, which can improve the security of the key juxtaposed to existing methods. Additionally, the dynamic update of the key can lower the probability of the key to being guessed correctly. In addition, with the new protocol, attacks on the wireless sensor network can be avoided.

  14. Generation and communication of dynamic maps using light projection

    Science.gov (United States)

    Busch, Steffen; Schlichting, Alexander; Brenner, Claus

    2018-05-01

    Many accidents are caused by miscommunication between traffic participants. Much research is being conducted in the area of car to car and car to infrastructure communication in order to eliminate this cause of accidents. How-ever, less attention is paid to the question how the behavior of a car can be communicated to pedestrians. Especially considering automated traffic, there is a lack of communication between cars and pedestrians. In this paper, we address the question how an autonomously driving car can inform pedestrians about its intentions. Especially in case of highly automated driving, making eye contact with a driver will give no clue about his or her intensions. We developed a prototype which continuously informs pedestrians about the intentions of the vehicle by projecting visual patterns onto the ground. Furthermore, the system communicates its interpretation of the observed situation to the pedestrians to warn them or to encourage them to perform a certain action. In order to communicate adaptively, the vehicle needs to develop an understanding of the dynamics of a city to know what to expect in certain situations and what speed is appropriate. To support this, we created a dynamic map, which estimates the number of pedestrians and cyclists in a certain area, which is then used to determine how `hazardous' the area is. This dynamic map is obtained from measurement data from many time instances, in contrast to the static car navigation maps, which are prevalent today. Apart from being used for communication purposes, the dynamic map can also influence the speed of a car, be it manually or autonomously driven. Adapting the speed in hazardous areas will avoid accidents where a car drives too fast, so that neither a human nor a computer-operated system would be able to stop in time.

  15. Isolated sub-100-attosecond pulse generation via controlling electron dynamics

    OpenAIRE

    Lan, Pengfei; Lu, Peixiang; Cao, Wei; Li, Yuhua; Wang, Xinlin

    2007-01-01

    A new method to coherently control the electron dynamics is proposed using a few-cycle laser pulse in combination with a controlling field. It is shown that this method not only broadens the attosecond pulse bandwidth, but also reduces the chirp, then an isolated 80-as pulse is straightforwardly obtained and even shorter pulse is achievable by increasing the intensity of the controlling field. Such ultrashort pulses allow one to investigate ultrafast electronic processes which have never be a...

  16. Supramolecular 1-D polymerization of DNA origami through a dynamic process at the 2-dimensionally confined air-water interface.

    Science.gov (United States)

    Yonamine, Yusuke; Cervantes-Salguero, Keitel; Minami, Kosuke; Kawamata, Ibuki; Nakanishi, Waka; Hill, Jonathan P; Murata, Satoshi; Ariga, Katsuhiko

    2016-05-14

    In this study, a Langmuir-Blodgett (LB) system has been utilized for the regulation of polymerization of a DNA origami structure at the air-water interface as a two-dimensionally confined medium, which enables dynamic condensation of DNA origami units through variation of the film area at the macroscopic level (ca. 10-100 cm(2)). DNA origami sheets were conjugated with a cationic lipid (dioctadecyldimethylammonium bromide, 2C18N(+)) by electrostatic interaction and the corresponding LB-film was prepared. By applying dynamic pressure variation through compression-expansion processes, the lipid-modified DNA origami sheets underwent anisotropic polymerization forming a one-dimensionally assembled belt-shaped structure of a high aspect ratio although the thickness of the polymerized DNA origami was maintained at the unimolecular level. This approach opens up a new field of mechanical induction of the self-assembly of DNA origami structures.

  17. Computational and Experimental Investigations of the Molecular Scale Structure and Dynamics of Gologically Important Fluids and Mineral-Fluid Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bowers, Geoffrey [Alfred Univ., NY (United States)

    2017-04-05

    United States Department of Energy grant DE-FG02-10ER16128, “Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces” (Geoffrey M. Bowers, P.I.) focused on developing a molecular-scale understanding of processes that occur in fluids and at solid-fluid interfaces using the combination of spectroscopic, microscopic, and diffraction studies with molecular dynamics computer modeling. The work is intimately tied to the twin proposal at Michigan State University (DOE DE-FG02-08ER15929; same title: R. James Kirkpatrick, P.I. and A. Ozgur Yazaydin, co-P.I.).

  18. Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface

    KAUST Repository

    Gao, Fengfeng

    2014-12-18

    Carboxyl asphaltene is commonly discussed in the petroleum industry. In most conditions, electroneutral carboxyl asphaltene molecules can be deprotonated to become carboxylate asphaltenes. Both in crude oil and at the oil/water interface, the characteristics of anionic carboxylate asphaltenes are different than those of the carboxyl asphaltenes. In this paper, molecular dynamics (MD) simulations are utilized to study the structural features of different asphaltene molecules, namely, C5 Pe and anionic C5 Pe, at the molecular level. In crude oil, the electroneutral C5 Pe molecules prefer to form a steady face-to-face stacking, while the anionic C5 Pe molecules are inclined to form face-to-face stacking and T-shaped II stacking because of the repulsion of the anionic headgroups. Anionic C5 Pe has a distinct affinity to the oil/water interface during the simulation, while the C5 Pe molecules persist in the crude oil domain. A three-stage model of anionic C5 Pe molecules adsorbed at the oil/water interface is finally developed.

  19. Implantable fiber-optic interface for parallel multisite long-term optical dynamic brain interrogation in freely moving mice

    Science.gov (United States)

    Doronina-Amitonova, L. V.; Fedotov, I. V.; Ivashkina, O. I.; Zots, M. A.; Fedotov, A. B.; Anokhin, K. V.; Zheltikov, A. M.

    2013-01-01

    Seeing the big picture of functional responses within large neural networks in a freely functioning brain is crucial for understanding the cellular mechanisms behind the higher nervous activity, including the most complex brain functions, such as cognition and memory. As a breakthrough toward meeting this challenge, implantable fiber-optic interfaces integrating advanced optogenetic technologies and cutting-edge fiber-optic solutions have been demonstrated, enabling a long-term optogenetic manipulation of neural circuits in freely moving mice. Here, we show that a specifically designed implantable fiber-optic interface provides a powerful tool for parallel long-term optical interrogation of distinctly separate, functionally different sites in the brain of freely moving mice. This interface allows the same groups of neurons lying deeply in the brain of a freely behaving mouse to be reproducibly accessed and optically interrogated over many weeks, providing a long-term dynamic detection of genome activity in response to a broad variety of pharmacological and physiological stimuli. PMID:24253232

  20. Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.

    1995-01-01

    Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

  1. Drawing on Dynamic Local Knowledge through Student-Generated Photography

    Science.gov (United States)

    Coles-Ritchie, Marilee; Monson, Bayley; Moses, Catherine

    2015-01-01

    In this research, the authors explored how teachers using student-generated photography draw on local knowledge. The study draws on the framework of funds of knowledge to highlight the assets marginalized students bring to the classroom and the need for culturally relevant pedagogy to address the needs of a diverse public school population. The…

  2. Non-conservative dynamics of lattice sites near a migrating interface in a diffusional phase transformation

    International Nuclear Information System (INIS)

    Yang, T.; Gao, Y.; Wang, D.; Shi, R.P.; Chen, Z.; Nie, J.F.; Li, J.; Wang, Y.

    2017-01-01

    Migration of phase boundaries in crystalline solids eliminates one set of lattice sites and establishes another. Using a combination of phase field crystal modeling and crystallographic analysis, we present here a complete atomistic description of the migration mechanism of a high-index planar interface during a diffusional hexagon to square phase transformation. In particular we show that a terrace-step interface advances macroscopically in the form of growth ledges, while microscopically its migration occurs by opposite shearing on the terraces and a one-to-two splitting of lattice sites, giving a new class of lattice site correspondence and superabundant vacancies. In addition, a new approach capable of finding a critical nucleus with atomic resolution is developed by combining the phase field crystal energetics with the free-end nudged elastic band algorithm.

  3. Methylmercury dynamics at the upland-peatland interface: Topographic and hydrogeochemical controls

    Science.gov (United States)

    Carl P. J. Mitchell; Brian A. Branfireun; Randall K. Kolka

    2009-01-01

    Peatlands are important environments for the transformation of atmospherically deposited inorganic mercury into the bioaccumulative form, methylmercury (MeHg), which may accumulate in downstream aquatic biota, particularly in fish. In recent research, it was suggested that MeHg production and/or accumulation ‘‘hot spots’’ at the upland-peatland interface were the...

  4. Probing the liquid crystal alignment interface and switching dynamics in a slab waveguide architecture

    Science.gov (United States)

    Gotjen, Henry G.; Kolacz, Jakub; Myers, Jason D.; Frantz, Jesse A.; Bekele, Robel Y.; Naciri, Jawad; Spillmann, Christopher M.

    2018-02-01

    A non-mechanical refractive laser beam steering device has been developed to provide continuous, two-dimensional steering of infrared beams. The technology implements a dielectric slab waveguide architecture with a liquid crystal (LC) cladding. With voltage control, the birefringence of the LC can be leveraged to tune the effective index of the waveguide under an electrode. With a clever prism electrode design a beam coupled into the waveguide can be deflected continuously in two dimensions as it is coupled out into free space. The optical interaction with LC in this beamsteerer is unique from typical LC applications: only the thin layer of LC (100s of nm) near the alignment interface interacts with the beam's evanescent field. Whereas most LC interactions take place over short path lengths (microns) in the bulk of the material, here we can interrogate the behavior of LC near the alignment interface over long path lengths (centimeters). In this work the beamsteerer is leveraged as a tool to study the behavior of LC near the alignment layer in contrast to the bulk material. We find that scattering is substantially decreased near the alignment interface due to the influence of the surface anchoring energy to suppress thermal fluctuations. By tracking the position of the deflected beam with a high speed camera, we measure response times of the LC near the interface in off-to-on switching ( ms) and on-to-off switching ( 100ms). Combined, this work will provide a path for improved alignment techniques, greater optical throughput, and faster response times in this unique approach to non-mechanical beamsteering.

  5. Elucidation of the Dynamics for Hot-Spot Initiation at Nonuniform Interfaces of Highly Shocked Materials

    Science.gov (United States)

    2011-12-07

    with nonuniform interfaces plays an essential role in the interfacial instabilities in iner- tial confinement fusion (ICF), in shock-induced...involved in interfacial instabilities at the atomic scale, providing insights on such phenomenon. Thus ReaxFF provides the possibility of realistic...on the IPDI and DOA to determine the charges and structures for the binder model. These QM results and model preparation procedure are provided as part

  6. Efficiency Analysis of a Wave Power Generation System by Using Multibody Dynamics

    International Nuclear Information System (INIS)

    Kim, Min Soo; Sohn, Jeong Hyun; Kim, Jung Hee; Sung, Yong Jun

    2016-01-01

    The energy absorption efficiency of a wave power generation system is calculated as the ratio of the wave power to the power of the system. Because absorption efficiency depends on the dynamic behavior of the wave power generation system, a dynamic analysis of the wave power generation system is required to estimate the energy absorption efficiency of the system. In this study, a dynamic analysis of the wave power generation system under wave loads is performed to estimate the energy absorption efficiency. RecurDyn is employed to carry out the dynamic analysis of the system, and the Morison equation is used for the wave load model. According to the results, the lower the wave height and the shorter the period, the higher is the absorption efficiency of the system

  7. Efficiency Analysis of a Wave Power Generation System by Using Multibody Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Min Soo; Sohn, Jeong Hyun [Pukyong National Univ., Busan (Korea, Republic of); Kim, Jung Hee; Sung, Yong Jun [INGINE Inc., Seoul (Korea, Republic of)

    2016-06-15

    The energy absorption efficiency of a wave power generation system is calculated as the ratio of the wave power to the power of the system. Because absorption efficiency depends on the dynamic behavior of the wave power generation system, a dynamic analysis of the wave power generation system is required to estimate the energy absorption efficiency of the system. In this study, a dynamic analysis of the wave power generation system under wave loads is performed to estimate the energy absorption efficiency. RecurDyn is employed to carry out the dynamic analysis of the system, and the Morison equation is used for the wave load model. According to the results, the lower the wave height and the shorter the period, the higher is the absorption efficiency of the system.

  8. Modification of the histone tetramer at the H3-H3 interface impacts tetrasome conformations and dynamics

    Science.gov (United States)

    Ordu, Orkide; Kremser, Leopold; Lusser, Alexandra; Dekker, Nynke H.

    2018-03-01

    Nucleosomes consisting of a short piece of deoxyribonucleic acid (DNA) wrapped around an octamer of histone proteins form the fundamental unit of chromatin in eukaryotes. Their role in DNA compaction comes with regulatory functions that impact essential genomic processes such as replication, transcription, and repair. The assembly of nucleosomes obeys a precise pathway in which tetramers of histones H3 and H4 bind to the DNA first to form tetrasomes, and two dimers of histones H2A and H2B are subsequently incorporated to complete the complex. As viable intermediates, we previously showed that tetrasomes can spontaneously flip between a left-handed and right-handed conformation of DNA-wrapping. To pinpoint the underlying mechanism, here we investigated the role of the H3-H3 interface for tetramer flexibility in the flipping process at the single-molecule level. Using freely orbiting magnetic tweezers, we studied the assembly and structural dynamics of individual tetrasomes modified at the cysteines close to this interaction interface by iodoacetamide (IA) in real time. While such modification did not affect the structural properties of the tetrasomes, it caused a 3-fold change in their flipping kinetics. The results indicate that the IA-modification enhances the conformational plasticity of tetrasomes. Our findings suggest that subnucleosomal dynamics may be employed by chromatin as an intrinsic and adjustable mechanism to regulate DNA supercoiling.

  9. Moduli stabilization and uplifting with dynamically generated F-terms

    International Nuclear Information System (INIS)

    Dudas, Emilian; Papineau, Chloe; Pokorski, Stefan

    2007-01-01

    We use the F-term dynamical supersymmetry breaking models with metastable vacua in order to uplift the vacuum energy in the KKLT moduli stabilization scenario. The main advantage compared to earlier proposals is the manifest supersymmetric treatment and the natural coexistence of a TeV gravitino mass with a zero cosmological constant. We argue that it is generically difficult to avoid anti de-Sitter supersymmetric minima, however the tunneling rate from the metastable vacuum with zero vacuum energy towards them can be very suppressed. We briefly comment on the properties of the induced soft terms in the observable sector

  10. Moduli stabilization and uplifting with dynamically generated F-terms

    Energy Technology Data Exchange (ETDEWEB)

    Dudas, Emilian [CERN Theory Division, CH-1211, Geneva 23 (Switzerland); Papineau, Chloe [CPhT, Ecole Polytechnique, F-91128 Palaiseau Cedex (France); Pokorski, Stefan [Institute of Theoretical Physics, Univ. of Warsaw, 00-681 Warsaw (Poland)

    2007-02-15

    We use the F-term dynamical supersymmetry breaking models with metastable vacua in order to uplift the vacuum energy in the KKLT moduli stabilization scenario. The main advantage compared to earlier proposals is the manifest supersymmetric treatment and the natural coexistence of a TeV gravitino mass with a zero cosmological constant. We argue that it is generically difficult to avoid anti de-Sitter supersymmetric minima, however the tunneling rate from the metastable vacuum with zero vacuum energy towards them can be very suppressed. We briefly comment on the properties of the induced soft terms in the observable sector.

  11. Isolated sub-100-as pulse generation via controlling electron dynamics

    International Nuclear Information System (INIS)

    Lan Pengfei; Lu Peixiang; Cao Wei; Li Yuhua; Wang Xinlin

    2007-01-01

    A method to coherently control electron dynamics is proposed using a few-cycle laser pulse in combination with a controlling field. It is shown that this method not only broadens the attosecond pulse bandwidth, but also reduces the chirp; thus an isolated 80-as pulse is straightforwardly obtained, and even shorter pulses are achievable by increasing the intensity of the controlling field. Such ultrashort pulses allow one to investigate ultrafast electronic processes. In addition, the few-cycle synthesized pulse is expected to be useful for manipulating a wide range of laser-atom interactions

  12. Reverse Non-Equilibrium Molecular Dynamics Demonstrate That Surface Passivation Controls Thermal Transport at Semiconductor-Solvent Interfaces.

    Science.gov (United States)

    Hannah, Daniel C; Gezelter, J Daniel; Schaller, Richard D; Schatz, George C

    2015-06-23

    We examine the role played by surface structure and passivation in thermal transport at semiconductor/organic interfaces. Such interfaces dominate thermal transport in semiconductor nanomaterials owing to material dimensions much smaller than the bulk phonon mean free path. Utilizing reverse nonequilibrium molecular dynamics simulations, we calculate the interfacial thermal conductance (G) between a hexane solvent and chemically passivated wurtzite CdSe surfaces. In particular, we examine the dependence of G on the CdSe slab thickness, the particular exposed crystal facet, and the extent of surface passivation. Our results indicate a nonmonotonic dependence of G on ligand-grafting density, with interfaces generally exhibiting higher thermal conductance for increasing surface coverage up to ∼0.08 ligands/Å(2) (75-100% of a monolayer, depending on the particular exposed facet) and decreasing for still higher coverages. By analyzing orientational ordering and solvent penetration into the ligand layer, we show that a balance of competing effects is responsible for this nonmonotonic dependence. Although the various unpassivated CdSe surfaces exhibit similar G values, the crystal structure of an exposed facet nevertheless plays an important role in determining the interfacial thermal conductance of passivated surfaces, as the density of binding sites on a surface determines the ligand-grafting densities that may ultimately be achieved. We demonstrate that surface passivation can increase G relative to a bare surface by roughly 1 order of magnitude and that, for a given extent of passivation, thermal conductance can vary by up to a factor of ∼2 between different surfaces, suggesting that appropriately tailored nanostructures may direct heat flow in an anisotropic fashion for interface-limited thermal transport.

  13. Surface and interface states of Bi{sub 2}Se{sub 3} thin films investigated by optical second-harmonic generation and terahertz emission

    Energy Technology Data Exchange (ETDEWEB)

    Hamh, S. Y.; Park, S.-H.; Lee, J. S., E-mail: jsl@gist.ac.kr [Department of Physics and Photon Science, School of Physics and Chemistry, Gwangju Institute of Science and Technology, Gwangju 500-712 (Korea, Republic of); Jerng, S.-K.; Jeon, J. H.; Chun, S. H. [Department of Physics and Graphene Research Institute, Sejong University, Seoul 143-747 (Korea, Republic of); Jeon, J. H.; Kahng, S. J. [Department of Physics, Korea University, Seoul 136-701 (Korea, Republic of); Yu, K.; Choi, E. J. [Department of Physics, University or Seoul, Seoul 130-743 (Korea, Republic of); Kim, S.; Choi, S.-H. [Department of Applied Physics, College of Applied Science, Kyung Hee University, Yongin 446-701 (Korea, Republic of); Bansal, N. [Department of Electrical and Computer Engineering, Rutgers, The state University of New Jersey, Piscataway, New Jersey 08854 (United States); Oh, S. [Department of Physics and Astronomy, Rutgers, The state University of New Jersey, Piscataway, New Jersey 08854 (United States); Park, Joonbum; Kho, Byung-Woo; Kim, Jun Sung [Department of Physics, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of)

    2016-02-01

    We investigate the surface and interface states of Bi{sub 2}Se{sub 3} thin films by using the second-harmonic generation technique. Distinct from the surface of bulk crystals, the film surface and interface show the isotropic azimuth dependence of second-harmonic intensity, which is attributed to the formation of randomly oriented domains on the in-plane. Based on the nonlinear susceptibility deduced from the model fitting, we determine that the surface band bending induced in a space charge region occurs more strongly at the film interface facing the Al{sub 2}O{sub 3} substrate or capping layer compared with the interface facing the air. We demonstrate that distinct behavior of the terahertz electric field emitted from the samples can provide further information about the surface electronic state of Bi{sub 2}Se{sub 3}.

  14. Molecular dynamics study of growth and interface structure during aluminum deposition on Ni(1 0 0) substrate

    International Nuclear Information System (INIS)

    er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco); Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco); Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" >Hassani, A.; Makan, A.; er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" >Sbiaai, K.; er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco))" >Tabyaoui, A.; er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" >Hasnaoui, A.

    2015-01-01

    Highlights: • Aluminum thin film growth on Ni(1 0 0) substrate was investigated. • Molecular dynamics simulation based on EAM interaction potential was considered. • Hexagonal and fourfold structures coexisted in the first layer. • Interface mismatch was revealed by wavy effect occurring in both lateral directions. • Film growth followed a layer-by-layer mode only in the first three deposited layers. - Abstract: We investigate aluminum thin film growth on Ni(1 0 0) substrate by means of molecular dynamics simulation. Embedded Atom Method interaction potential is considered. The simulation is performed at 300 K using an incident energy of 1 eV. The substrate-grown film interface shows the coexistence of hexagonal and fourfold structures in the first layer during the initial stage of deposition. As the deposition proceeds, the hexagonal geometry transforms to fourfold one which becomes dominant toward the end of deposition. The coverage of this layer exceeded 100%. Moreover, the deposited Al atoms with fourfold geometry adopt the lattice parameter of Ni as the thickness of deposited film increases. The interface mismatch investigation revealed that the roughness is dictated by how the Al(1 1 1) fits to the Ni(1 0 0) substrate, which may be reflected by a wavy effect occurring in both lateral directions. Furthermore, the film grows by a layer-by-layer mode with a coverage rate greater than 66.7% in the first three layers, while it follows an island mode with a coverage rate lower than the previous value (66.7%) beyond the third layer. Overall, a detailed analysis of each layer growth has established a relationship between the number of deposited atoms and the coverage rate of each layer

  15. Dynamic Analysis of Permanent Magnet Synchronous Generator with Power Electronics

    Directory of Open Access Journals (Sweden)

    OZCIRA, S.

    2010-05-01

    Full Text Available Permanent magnet DC motor-generators (PMDC, PMSG have been widely used in industrial and energy sectors recently. Power control of these systems can be achieved by controlling the output voltage. In this study, PMDC-PMSG systems are mathematically modeled and simulated in MATLAB and Simulink software. Then the results are discussed. A low power permanent magnet synchronous generator is driven by a permanent magnet DC motor and the output voltage is controlled by a frequency cycle-converter. The output of a half-wave uncontrolled rectifier is applied to an SPWM inverter and the power is supplied to a 300V, 50Hz load. The load which is connected to an LC filter is modeled by state-space equations. LC filter is utilized in order to suppress the voltage oscillations at the inverter output.

  16. Dynamics of carbon abatement in the Second Generation Model

    International Nuclear Information System (INIS)

    Sands, Ronald D.

    2004-01-01

    The Second Generation Model (SGM) is a collection of computable-general-equilibrium models developed for analysis of policies to reduce greenhouse gas emissions. Behavior of the Second Generation Model, with respect to changes in carbon prices, can be summarized using marginal abatement cost curves. Marginal abatement costs vary over time, as capital stocks adjust to a new set of prices, and across countries, depending in part on the mix of fuels in the existing energy system. This paper documents the production structure in SGM, marginal abatement cost curves derived from SGM with constant-carbon-price experiments, an application to several Energy Modeling Forum scenarios, and a methodology for including carbon capture and disposal in SGM

  17. The Dynamic Pricing of Next Generation Consumer Durables

    OpenAIRE

    Barry L. Bayus

    1992-01-01

    Learning curve effects, aspects of consumer demand models (e.g., reservation price distributions, intertemporal utility maximizing behavior), and competitive activity are reasons which have been offered to explain why prices of new durables decline over time. This paper presents an alternative rationale based on the buying behavior for products with overlapping replacement cycles (i.e., next generation products). A model for consumer sales of a new durable is developed by incorporating the re...

  18. Oscillon dynamics and rogue wave generation in Faraday surface ripples.

    Science.gov (United States)

    Xia, H; Maimbourg, T; Punzmann, H; Shats, M

    2012-09-14

    We report new experimental results which suggest that the generation of extreme wave events in the Faraday surface ripples is related to the increase in the horizontal mobility of oscillating solitons (oscillons). The analysis of the oscillon trajectories in a horizontal plane shows that at higher vertical acceleration, oscillons move chaotically, merge and form enclosed areas on the water surface. The probability of the formation of such craters, which precede large wave events, increases with the increase in horizontal mobility.

  19. easyHealthApps: e-Health Apps dynamic generation for smartphones & tablets.

    Science.gov (United States)

    Paschou, Mersini; Sakkopoulos, Evangelos; Tsakalidis, Athanasios

    2013-06-01

    Mobile phones and especially smartphones have been embraced by a rapidly increasing number of people worldwide and this trend is expected to evolve even more in the years to come. There are numerous smartphone Apps that record critical medical data in an effort to solve a particular health issue each time. We studied such applications and not surprisingly, we have found that development and design effort is often repeated. Software patterns have been detected to exist, however re-usability has not been enforced. This leads to lost programming manpower and to increased probability of repeating bugs in Apps. Moreover, at the moment smartphone e-Health Apps demand time, effort and costs for development. Unfortunately even simple data recording Apps are practically impossible to be produced by multiple health domain users who are not developers. In this work, we propose, design and implement a simple and integrated solution which gives healthcare professionals and researchers the ability to create their own data intensive smartphone applications, independent of the desired healthcare domain. The proposed approach applies efficient software techniques that hide development from the users and enable App creation through a simple Web User Interface. The Apps produced are in native format and it is possible to dynamically receive m-Health business logic and the chosen UI. Evaluation of the proposed solution has shown that the generated Apps are functionally and UI equivalent to human-coded Apps according to a number of comparison parameters. Furthermore, e-Health professionals show particular interest in developing Apps on their own for a particular domain they focus on.

  20. Extending dynamic segmentation with lead generation : A latent class Markov analysis of financial product portfolios

    NARCIS (Netherlands)

    Paas, L.J.; Bijmolt, T.H.A.; Vermunt, J.K.

    2004-01-01

    A recent development in marketing research concerns the incorporation of dynamics in consumer segmentation.This paper extends the latent class Markov model, a suitable technique for conducting dynamic segmentation, in order to facilitate lead generation.We demonstrate the application of the latent

  1. PLASMA-WAVE GENERATION IN A DYNAMIC SPACETIME

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Huan [Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2L2Y5 (Canada); Zhang, Fan [Gravitational Wave and Cosmology Laboratory, Department of Astronomy, Beijing Normal University, Beijing 100875 (China)

    2016-02-01

    We propose a new electromagnetic (EM)-emission mechanism in magnetized, force-free plasma, which is driven by the evolution of the underlying dynamic spacetime. In particular, the emission power and angular distribution of the emitted fast-magnetosonic and Alfvén waves are separately determined. Previous numerical simulations of binary black hole mergers occurring within magnetized plasma have recorded copious amounts of EM radiation that, in addition to collimated jets, include an unexplained, isotropic component that becomes dominant close to the merger. This raises the possibility of multimessenger gravitational-wave and EM observations on binary black hole systems. The mechanism proposed here provides a candidate analytical characterization of the numerical results, and when combined with previously understood mechanisms such as the Blandford–Znajek process and kinetic-motion-driven radiation, it allows us to construct a classification of different EM radiation components seen in the inspiral stage of compact-binary coalescences.

  2. Dynamic thermal signature prediction for real-time scene generation

    Science.gov (United States)

    Christie, Chad L.; Gouthas, Efthimios (Themie); Williams, Owen M.; Swierkowski, Leszek

    2013-05-01

    At DSTO, a real-time scene generation framework, VIRSuite, has been developed in recent years, within which trials data are predominantly used for modelling the radiometric properties of the simulated objects. Since in many cases the data are insufficient, a physics-based simulator capable of predicting the infrared signatures of objects and their backgrounds has been developed as a new VIRSuite module. It includes transient heat conduction within the materials, and boundary conditions that take into account the heat fluxes due to solar radiation, wind convection and radiative transfer. In this paper, an overview is presented, covering both the steady-state and transient performance.

  3. Dynamical generation of hierarchy in GUTs with softly broken supersymmetry

    International Nuclear Information System (INIS)

    Tabata, K.; Umemura, I.; Yamamoto, K.

    1983-01-01

    Characteristic aspects of Dimopoulos-Georgi's mechanism for the hierarchy are investigated in a 'semi-realistic' SU(5) model by employing the renormalization group method. The hierarchy is really generated in a 'sick' theory by quantum resuscitation without any fine tuning of the coupling constants at Msub(W) approx.= 10 2 GeV. It can also be realized in a 'normal' theory by choosing the coupling constants suitably. In the latter case, the effective potential has two minima at X = 0 and Msub(G). Some suggestions are presented for constructing a realistic model. (orig.)

  4. Generation of an artificial skin construct containing a non-degradable fiber mesh: a potential transcutaneous interface

    Energy Technology Data Exchange (ETDEWEB)

    Cahn, Frederick [Biomedical Strategies Inc., San Diego, CA (United States); Kyriakides, Themis R [Vascular Biology and Therapeutics, Yale University, New Haven, CT 06536-9812 (United States)], E-mail: themis.kyriakides@yale.edu

    2008-09-01

    Generation of a stable interface between soft tissues and biomaterials could improve the function of transcutaneous prostheses, primarily by minimizing chronic infections. We hypothesized that inclusion of non-biodegradable biomaterials in an artificial skin substrate would improve integration of the neodermis. In the present study, we compared the biocompatibility of an experimental substrate, consisting of collagen and glycosylaminoglycans, with commercially available artificial skin of similar composition. By utilizing a mouse excisional wound model, we found that the source of collagen (bovine tendon versus hide), extent of injury and wound contraction were critical determinants of inflammation and neodermis formation. Reducing the extent of injury to underlying muscle reduced inflammation and improved remodeling; the improved conditions allowed the detection of a pro-inflammatory effect of hide-derived collagen. To eliminate the complication of wound contraction, subsequent grafts were performed in guinea pigs and showed that inclusion of carbon fibers or non-degradable sutures resulted in increased foreign body response (FBR) and altered remodeling. On the other hand, inclusion of a polyester multi-stranded mesh induced a mild FBR and allowed normal neodermis formation. Taken together, our observations suggest that non-degradable biomaterials can be embedded in an artificial skin construct without compromising its ability to induce neodermis formation.

  5. Capillary-wave dynamics and interface structure modulation in binary Bose-Einstein condensate mixtures

    Science.gov (United States)

    Indekeu, Joseph O.; Van Thu, Nguyen; Lin, Chang-You; Phat, Tran Huu

    2018-04-01

    The localized low-energy interfacial excitations, or interfacial Nambu-Goldstone modes, of phase-segregated binary mixtures of Bose-Einstein condensates are investigated analytically. To this end a double-parabola approximation (DPA) is performed on the Lagrangian density in Gross-Pitaevskii theory for a system in a uniform potential. This DPA entails a model in which analytic expressions are obtained for the excitations underlying capillary waves or ripplons for arbitrary strength K (>1 ) of the phase segregation. The dispersion relation ω (k ) ∝k3 /2 is derived directly from the Bogoliubov-de Gennes equations in the limit that the wavelength 2 π /k is much larger than the interface width. The proportionality constant in the dispersion relation provides the static interfacial tension. A correction term in ω (k ) of order k5 /2 is calculated analytically within the DPA model. The combined result is tested against numerical diagonalization of the exact Bogoliubov-de Gennes equations. Satisfactory agreement is obtained in the range of physically relevant wavelengths. The ripplon dispersion relation is relevant to state-of-the-art experiments using (quasi)uniform optical-box traps. Furthermore, within the DPA model explicit expressions are obtained for the structural deformation of the interface due to the passing of the capillary wave. It is found that the amplitude of the wave is enhanced by an amount that is quadratic in the ratio of the phase velocity ω /k to the sound velocity c . For generic mixtures consisting of condensates with unequal healing lengths, an additional modulation is predicted of the common value of the condensate densities at the interface.

  6. Dynamics of a Camphoric Acid boat at the air-water interface

    OpenAIRE

    Akella, V. S.; Singh, D. K.; Mandre, S.; Bandi, M. M.

    2017-01-01

    We report experiments on an agarose gel tablet loaded with camphoric acid (c-boat) set into self-motion by interfacial tension gradients at the air-water interface. We observe three distinct modes of c-boat motion: harmonic mode where the c-boat speed oscillates sinusoidally in time, a steady mode where the c-boat maintains constant speed, and a relaxation oscillation mode where the c-boat maintains near-zero speed between sudden jumps in speed and position at regular time intervals. Whereas ...

  7. Data flow methods for dynamic system simulation - A CSSL-IV microcomputer network interface

    Science.gov (United States)

    Makoui, A.; Karplus, W. J.

    1983-01-01

    A major problem in employing networks of microcomputers for the real-time simulation of complex systems is to allocate computational tasks to the various microcomputers in such a way that idle time and time lost in interprocess communication is minimized. The research reported in this paper is directed to the development of a software interface between a higher-level simulation language and a network of microcomputers. A CSSL-IV source program is translated to a data flow graph. This graph is then analyzed automatically so as to allocate computing tasks to the various processors.

  8. Generation of clusters in complex dynamical networks via pinning control

    International Nuclear Information System (INIS)

    Li Kezan; Fu Xinchu; Small, Michael

    2008-01-01

    Many real-world networks show community structure, i.e., groups (or clusters) of nodes that have a high density of links within them but with a lower density of links between them. In this paper, by applying feedback injections to a fraction of network nodes, various clusters are synchronized independently according to the community structure generated by the group partition of the network (cluster synchronization). This control is achieved by pinning (i.e. applying linear feedback control) to a subset of the network nodes. Those pinned nodes are selected not randomly but according to the topological structure of communities of a given network. Specifically, for a given group partition of a network, those nodes with direct connections between groups must be pinned in order to achieve cluster synchronization. Both the local stability and global stability of cluster synchronization are investigated. Taking the tree-shaped network and the most modular network as two particular examples, we illustrate in detail how the pinning strategy influences the generation of clusters. The simulations verify the efficiency of the pinning schemes used in this paper

  9. Dynamics of harmonic generation in atoms and molecules

    International Nuclear Information System (INIS)

    Boutu, W.

    2007-09-01

    Harmonics are generated when an ultra-short laser impulse with an energy of 10 14 W/cm 2 is focused on a gas jet. A radiation in the UV X range is then emitted in the direction of the incident laser beam. This radiation has a periodical spectral structure composed of odd harmonics of the fundamental frequency. The first part of this work is dedicated to the optimization of the harmonic radiation. We have studied an alternative and cheaper solution to the flexible mirror, we have used a set of concentric phase plates in order to control the spatial phase of the beam and create an enlarged square profile near the focusing spot. We show how different parameters like phase shift or luminous-flux density or jet position have an impact on the harmonic signal. This second part of this work deals with the generation of high order harmonics in N 2 and CO 2 molecules. The experimental setting is based on the RABITT method (reconstruction of the atto-second burst by interference of 2-photon transitions). We have observed the presence of a spectral minimum linked to a phenomena of quantum interferences between the molecule and the electron wave packet. Moreover, a shift in the spectral phase appears at the place of the interference. (A.C.)

  10. Dynamic conformations of nucleophosmin (NPM1 at a key monomer-monomer interface affect oligomer stability and interactions with granzyme B.

    Directory of Open Access Journals (Sweden)

    Wei D Duan-Porter

    Full Text Available Nucleophosmin (NPM1 is an abundant, nucleolar tumor antigen with important roles in cell proliferation and putative contributions to oncogenesis. Wild-type NPM1 forms pentameric oligomers through interactions at the amino-terminal core domain. A truncated form of NPM1 found in some hepatocellular carcinoma tissue formed an unusually stable oligomer and showed increased susceptibility to cleavage by granzyme B. Initiation of translation at the seventh methionine generated a protein (M7-NPM that shared all these properties. We used deuterium exchange mass spectrometry (DXMS to perform a detailed structural analysis of wild-type NPM1 and M7-NPM, and found dynamic conformational shifts or local "unfolding" at a specific monomer-monomer interface which included the β-hairpin "latch." We tested the importance of interactions at the β-hairpin "latch" by replacing a conserved tyrosine in the middle of the β-hairpin loop with glutamic acid, generating Y67E-NPM. Y67E-NPM did not form stable oligomers and further, prevented wild-type NPM1 oligomerization in a dominant-negative fashion, supporting the critical role of the β-hairpin "latch" in monomer-monomer interactions. Also, we show preferential cleavage by granzyme B at one of two available aspartates (either D161 or D122 in M7-NPM and Y67E-NPM, whereas wild-type NPM1 was cleaved at both sites. Thus, we observed a correlation between the propensity to form oligomers and granzyme B cleavage site selection in nucleophosmin proteins, suggesting that a small change at an important monomer-monomer interface can affect conformational shifts and impact protein-protein interactions.

  11. A Case for Dynamic Reverse-code Generation to Debug Non-deterministic Programs

    Directory of Open Access Journals (Sweden)

    Jooyong Yi

    2013-09-01

    Full Text Available Backtracking (i.e., reverse execution helps the user of a debugger to naturally think backwards along the execution path of a program, and thinking backwards makes it easy to locate the origin of a bug. So far backtracking has been implemented mostly by state saving or by checkpointing. These implementations, however, inherently do not scale. Meanwhile, a more recent backtracking method based on reverse-code generation seems promising because executing reverse code can restore the previous states of a program without state saving. In the literature, there can be found two methods that generate reverse code: (a static reverse-code generation that pre-generates reverse code through static analysis before starting a debugging session, and (b dynamic reverse-code generation that generates reverse code by applying dynamic analysis on the fly during a debugging session. In particular, we espoused the latter one in our previous work to accommodate non-determinism of a program caused by e.g., multi-threading. To demonstrate the usefulness of our dynamic reverse-code generation, this article presents a case study of various backtracking methods including ours. We compare the memory usage of various backtracking methods in a simple but nontrivial example, a bounded-buffer program. In the case of non-deterministic programs such as this bounded-buffer program, our dynamic reverse-code generation outperforms the existing backtracking methods in terms of memory efficiency.

  12. Reconfigurable Optical Interconnections Via Dynamic Computer-Generated Holograms

    Science.gov (United States)

    Liu, Hua-Kuang (Inventor); Zhou, Shao-Min (Inventor)

    1996-01-01

    A system is presented for optically providing one-to-many irregular interconnections, and strength-adjustable many-to-many irregular interconnections which may be provided with strengths (weights) w(sub ij) using multiple laser beams which address multiple holograms and means for combining the beams modified by the holograms to form multiple interconnections, such as a cross-bar switching network. The optical means for interconnection is based on entering a series of complex computer-generated holograms on an electrically addressed spatial light modulator for real-time reconfigurations, thus providing flexibility for interconnection networks for large-scale practical use. By employing multiple sources and holograms, the number of interconnection patterns achieved is increased greatly.

  13. Beam dynamics problems for next generation linear colliders

    International Nuclear Information System (INIS)

    Yokoya, Kaoru

    1990-01-01

    The most critical issue for the feasibility of high-energy e + e - linear colliders is obviously the development of intense microwave power sources. Remaining problems, however, are not trivial and in fact some of them require several order-of-magnitude improvement from the existing SLC parameters. The present report summarizes the study status of the beam dynamics problems of high energy linear colliders with an exaggeration on the beam-beam phenomenon at the interaction region. There are four laboratories having linear collider plans, SLAC, CERN, Novosibirsk-Protovino, and KEK. The parameters of these projects scatter in some range but seem to converge slowly if one recalls the status five years ago. The beam energy will be below 500GeV. The basic requirements to the damping ring are the short damping time and small equilibrium emittance. All the proposed designs make use of tight focusing optics and strong wiggler magnets to meet these requirements and seem to have no major problems at least compared with other problems in the colliders. One of the major problems in the linac is the transverse beam blow-up due to the wake field created by the head of the bunch and, in the case of multiple bunches per pulse, by the preceeding bunches. (N.K.)

  14. Response of borehole extensometers to explosively generated dynamic loads

    International Nuclear Information System (INIS)

    Patrick, W.C.; Brough, W.G.

    1980-01-01

    Commercially available, hydraulically anchored, multiple-point borehole extensometers (MPBX) were evaluated with respect to response to dynamic loads produced by explosions. This study is part of the DOE-funded Spent Fuel Test-Climax (SFT-C), currently being conducted in the Climax granitic stock at the Nevada Test Site. The SFT-C is an investigation of the feasibility of short-term storage and retrieval of spent nuclear reactor fuel assemblies at a plausible repository depth in granitic rock. Eleven spent fuel assemblies are stored at a depth of 420 m for three to five years, and will then be retrieved. MPBX units are used in the SFT-C to measure both excavation-induced and thermally induced rock displacements. Long-term reliability of extensometers in this hostile environment is essential in order to obtain valid data during the course of this test. Research to date shows conclusively that extensometers of this type continue to function reliably even though subjected to accelerations of 1.8 g; research also implies that they function well though subjected to accelerations in excess of 100 g. MPBX survivability during the first four months of testing at ambient temperatures was about 90 percent

  15. Frontal dynamic aphasia in progressive supranuclear palsy: Distinguishing between generation and fluent sequencing of novel thoughts.

    Science.gov (United States)

    Robinson, Gail A; Spooner, Donna; Harrison, William J

    2015-10-01

    Frontal dynamic aphasia is characterised by a profound reduction in spontaneous speech despite well-preserved naming, repetition and comprehension. Since Luria (1966, 1970) designated this term, two main forms of dynamic aphasia have been identified: one, a language-specific selection deficit at the level of word/sentence generation, associated with left inferior frontal lesions; and two, a domain-general impairment in generating multiple responses or connected speech, associated with more extensive bilateral frontal and/or frontostriatal damage. Both forms of dynamic aphasia have been interpreted as arising due to disturbances in early prelinguistic conceptual preparation mechanisms that are critical for language production. We investigate language-specific and domain-general accounts of dynamic aphasia and address two issues: one, whether deficits in multiple conceptual preparation mechanisms can co-occur; and two, the contribution of broader cognitive processes such as energization, the ability to initiate and sustain response generation over time, to language generation failure. Thus, we report patient WAL who presented with frontal dynamic aphasia in the context of progressive supranuclear palsy (PSP). WAL was given a series of experimental tests that showed that his dynamic aphasia was not underpinned by a language-specific deficit in selection or in microplanning. By contrast, WAL presented with a domain-general deficit in fluent sequencing of novel thoughts. The latter replicated the pattern documented in a previous PSP patient (Robinson, et al., 2006); however, unique to WAL, generating novel thoughts was impaired but there was no evidence of a sequencing deficit because perseveration was absent. Thus, WAL is the first unequivocal case to show a distinction between novel thought generation and subsequent fluent sequencing. Moreover, WAL's generation deficit encompassed verbal and non-verbal responses, showing a similar (but more profoundly reduced) pattern

  16. Coherency Identification of Generators Using a PAM Algorithm for Dynamic Reduction of Power Systems

    Directory of Open Access Journals (Sweden)

    Seung-Il Moon

    2012-11-01

    Full Text Available This paper presents a new coherency identification method for dynamic reduction of a power system. To achieve dynamic reduction, coherency-based equivalence techniques divide generators into groups according to coherency, and then aggregate them. In order to minimize the changes in the dynamic response of the reduced equivalent system, coherency identification of the generators should be clearly defined. The objective of the proposed coherency identification method is to determine the optimal coherent groups of generators with respect to the dynamic response, using the Partitioning Around Medoids (PAM algorithm. For this purpose, the coherency between generators is first evaluated from the dynamic simulation time response, and in the proposed method this result is then used to define a dissimilarity index. Based on the PAM algorithm, the coherent generator groups are then determined so that the sum of the index in each group is minimized. This approach ensures that the dynamic characteristics of the original system are preserved, by providing the optimized coherency identification. To validate the effectiveness of the technique, simulated cases with an IEEE 39-bus test system are evaluated using PSS/E. The proposed method is compared with an existing coherency identification method, which uses the K-means algorithm, and is found to provide a better estimate of the original system. 

  17. The Effect of the Density Ratio on the Nonlinear Dynamics of the Unstable Fluid Interface

    Science.gov (United States)

    Abarzhi, S. I.

    2003-01-01

    Here we report multiple harmonic theoretical solutions for a complete system of conservation laws, which describe the large-scale coherent dynamics in RTI and RMI for fluids with a finite density ratio in the general three-dimensional case. The analysis yields new properties of the bubble front dynamics. In either RTI or RMI, the obtained dependencies of the bubble velocity and curvature on the density ratio differ qualitatively and quantitatively from those suggested by the models of Sharp (1984), Oron et al. (2001), and Goncharov (2002). We show explicitly that these models violate the conservation laws. For the first time, our theory reveals an important qualitative distinction between the dynamics of the RT and RM bubbles.

  18. Research on Dynamic Modeling and Application of Kinetic Contact Interface in Machine Tool

    Directory of Open Access Journals (Sweden)

    Dan Xu

    2016-01-01

    Full Text Available A method is presented which is a kind of combining theoretic analysis and experiment to obtain the equivalent dynamic parameters of linear guideway through four steps in detail. From statics analysis, vibration model analysis, dynamic experiment, and parameter identification, the dynamic modeling of linear guideway is synthetically studied. Based on contact mechanics and elastic mechanics, the mathematic vibration model and the expressions of basic mode frequency are deduced. Then, equivalent stiffness and damping of guideway are obtained in virtue of single-freedom-degree mode fitting method. Moreover, the investigation above is applied in a certain gantry-type machining center; and through comparing with simulation model and experiment results, both availability and correctness are validated.

  19. Selective optical switching of interface-coupled relaxation dynamics in carbon nanotube-Si heterojunctions

    KAUST Repository

    Ponzoni, Stefano

    2014-10-16

    By properly tuning the photon energy of a femtosecond laser pump, we disentangle, in carbon nanotube-Si (CNT/Si) heterojunctions, the fast relaxation dynamics occurring in CNT from the slow repopulation dynamics due to hole charge transfer at the junction. In this way we are able to track the transfer of the photogenerated holes from the Si depletion layer to the CNT layer, under the action of the built-in heterojunction potential. This also clarifies that CNT play an active role in the junction and do not act only as channels for charge collection and transport.

  20. Selective optical switching of interface-coupled relaxation dynamics in carbon nanotube-Si heterojunctions

    KAUST Repository

    Ponzoni, Stefano; Galimberti, Gianluca; Sangaletti, L.; Castrucci, Paola; Del Gobbo, Silvano; Morbidoni, Maurizio; Scarselli, Manuela A.; Pagliara, Stefania

    2014-01-01

    By properly tuning the photon energy of a femtosecond laser pump, we disentangle, in carbon nanotube-Si (CNT/Si) heterojunctions, the fast relaxation dynamics occurring in CNT from the slow repopulation dynamics due to hole charge transfer at the junction. In this way we are able to track the transfer of the photogenerated holes from the Si depletion layer to the CNT layer, under the action of the built-in heterojunction potential. This also clarifies that CNT play an active role in the junction and do not act only as channels for charge collection and transport.

  1. Numerical simulation of heavy ion charge generation and collection dynamics

    International Nuclear Information System (INIS)

    Dussault, H.; Howard, J.W. Jr.; Block, R.C.; Stapor, W.J.; Knudson, A.R.

    1993-01-01

    This paper describes a complete simulation approach to investigating the physics of heavy-ion charge generation and collection during a single event transient in a PN diode. The simulations explore the effects of different ion track models, applied biases, background dopings, and LET on the transient responses of a PN diode. The simulation results show that ion track structure and charge collection via diffusion-dominated processes play important roles in determining device transient responses. The simulations show no evidence of rapid charge collection in excess of that deposited in the device depletion region in typical funneling time frames (i.e., by time to peak current or in less than 500 ps). Further, the simulations clearly show that the device transient responses are not simple functions of the ion's incident LET. The simulation results imply that future studies and experiments should consider the effects of ion track structure in addition to LET and extend transient charge collection times to insure that reported charge collection efficiencies include diffusion-dominated collection processes

  2. Multistrange Meson-Baryon Dynamics and Resonance Generation

    Science.gov (United States)

    Khemchandani, K. P.; Martínez Torres, A.; Hosaka, A.; Nagahiro, H.; Navarra, F. S.; Nielsen, M.

    2018-05-01

    In this talk I review our recent studies on meson-baryon systems with strangeness - 1 and - 2. The motivation of our works is to find resonances generated as a consequence of coupled channel meson-baryon interactions. The coupled channels are all meson-baryon systems formed by combining a pseudoscalar or a vector meson with an octet baryon such that the system has the strange quantum number equal to - 1 or - 2. The lowest order meson-baryon interaction amplitudes are obtained from Lagrangians based on the chiral and the hidden local symmetries related to the vector mesons working as the gauge bosons. These lowest order amplitudes are used as an input to solve the Bethe-Salpeter equation and a search for poles is made in the resulting amplitudes, in the complex plane. In case of systems with strangeness - 1, we find evidence for the existence of some hyperons such as: Λ(2000), Σ(1750), Σ(1940), Σ(2000). More recently, in the study of strangeness - 2 systems we have found two narrow resonances which can be related to Ξ (1690) and Ξ(2120). In this latter work, we have obtained the lowest order amplitudes relativistically as well as in the nonrelativistic approximation to solve the scattering equations. We find that the existence of the poles in the complex plane does not get affected by the computation of the scattering equation with the lowest order amplitudes obtained in the nonrelativistic approximation.

  3. Dynamic characteristics of steam generator U-tubes with defect

    International Nuclear Information System (INIS)

    Jo, Jong Chull; Jhung, Myung Jo; Kim, Woong Sik; Kim, Hho Jung

    2005-01-01

    This study investigates the fluid elastic instability characteristics of steam generator (SG) U-tubes with defect and the safety assessment of the potential for fretting-wear damages caused by foreign object in operating nuclear power plants. To get the natural frequency, corresponding mode shape and participation factor, modal analyses are performed for the U-tubes either with axial or circumferential flaw with different sizes. Special emphases are on the effects of flaw orientation and size on the modal and instability characteristics of tubes, which are expressed in terms of the natural frequency, corresponding mode shape and stability ratio. Also, the wear rate of U-tube caused by foreign object is calculated using the Archard formula and the remaining life of the tube is predicted, and discussed in this study is the effect of the flow velocity and vibration of the tube on the remaining life of the tube. In addition, addressed in this study is the effect of the internal pressure on the vibration and fretting-wear characteristics of the tube

  4. Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

    Czech Academy of Sciences Publication Activity Database

    Golda-Cepa, M.; Kulig, W.; Cwiklik, Lukasz; Kotarba, A.

    2017-01-01

    Roč. 9, č. 19 (2017), s. 16685-16693 ISSN 1944-8244 R&D Projects: GA ČR(CZ) GA17-06792S Institutional support: RVO:61388955 Keywords : molecular dynamics * contact angle * surface free energy * parylene C * biomaterials oxygen plasma Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 7.504, year: 2016

  5. Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

    Czech Academy of Sciences Publication Activity Database

    Golda-Cepa, M.; Kulig, W.; Cwiklik, Lukasz; Kotarba, A.

    2017-01-01

    Roč. 9, č. 19 (2017), s. 16685-16693 ISSN 1944-8244 Institutional support: RVO:61388963 Keywords : molecular dynamics * contact angle * surface free energy * parylene C * biomaterials oxygen plasma Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 7.504, year: 2016

  6. Crawling Ajax-based Web Applications through Dynamic Analysis of User Interface State Changes

    NARCIS (Netherlands)

    Mesbah, A.; Van Deursen, A.; Lenselink, S.

    2011-01-01

    Using JavaScript and dynamic DOM manipulation on the client-side of web applications is becoming a widespread approach for achieving rich interactivity and responsiveness in modern web applications. At the same time, such techniques, collectively known as Ajax, shatter the metaphor of web ‘pages’

  7. Cosurfactants lower surface tension of the diglyceride/water interface : A molecular dynamics study

    NARCIS (Netherlands)

    vanBuuren, AR; Tieleman, DP; deVlieg, J; Berendsen, HJC

    1996-01-01

    We performed molecular dynamics (MD) simulations of bulk 1,2-dilauroyl-sn-glycerol (DLG) systems in contact with a water layer. In the DLG oil phase cosurfactants were placed with increasing concentration: 1-monolauroyl-sn-glycerol (1MG), 2-monolauroylglycerol (2MG), and dodecanoic acid (FA, fatty

  8. Dynamic Head-Disk Interface Instabilities With Friction for Light Contact (Surfing) Recording

    NARCIS (Netherlands)

    Vakis, Antonis I.; Lee, Sung-Chang; Polycarpou, Andreas A.

    2009-01-01

    Recent advances in hard-disk drive technology involve the use of a thermal fly-height control (TFC) pole tip protrusion to bring the read/write recording elements of the slider closer to the disk surface and thus achieve Terabit per square inch recording densities. A dynamic, contact mechanics-based

  9. A Graphical User Interface for Software-assisted Tracking of Protein Concentration in Dynamic Cellular Protrusions.

    Science.gov (United States)

    Saha, Tanumoy; Rathmann, Isabel; Galic, Milos

    2017-07-11

    Filopodia are dynamic, finger-like cellular protrusions associated with migration and cell-cell communication. In order to better understand the complex signaling mechanisms underlying filopodial initiation, elongation and subsequent stabilization or retraction, it is crucial to determine the spatio-temporal protein activity in these dynamic structures. To analyze protein function in filopodia, we recently developed a semi-automated tracking algorithm that adapts to filopodial shape-changes, thus allowing parallel analysis of protrusion dynamics and relative protein concentration along the whole filopodial length. Here, we present a detailed step-by-step protocol for optimized cell handling, image acquisition and software analysis. We further provide instructions for the use of optional features during image analysis and data representation, as well as troubleshooting guidelines for all critical steps along the way. Finally, we also include a comparison of the described image analysis software with other programs available for filopodia quantification. Together, the presented protocol provides a framework for accurate analysis of protein dynamics in filopodial protrusions using image analysis software.

  10. The dynamics of femtosecond pulsed laser removal of 20 nm Ni films from an interface

    Energy Technology Data Exchange (ETDEWEB)

    Schrider, Keegan J.; Yalisove, Steven M. [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); Torralva, Ben [Department of Atmospheric, Oceanic, and Space Sciences, University of Michigan, Ann Arbor, Michigan 48109 (United States)

    2015-09-21

    The dynamics of femtosecond laser removal of 20 nm Ni films on glass substrates was studied using time-resolved pump-probe microscopy. 20 nm thin films exhibit removal at two distinct threshold fluences, removal of the top 7 nm of Ni above 0.14 J/cm{sup 2}, and removal of the entire 20 nm film above 0.36 J/cm{sup 2}. Previous work shows the top 7 nm is removed through liquid spallation, after irradiation the Ni melts and rapidly expands leading to tensile stress and cavitation within the Ni film. This work shows that above 0.36 J/cm{sup 2} the 20 nm film is removed in two distinct layers, 7 nm and 13 nm thick. The top 7 nm layer reaches a speed 500% faster than the bottom 13 nm layer at the same absorbed fluence, 500–2000 m/s and 300–700 m/s in the fluence ranges studied. Significantly different velocities for the top 7 nm layer and bottom 13 nm layer indicate removal from an interface occurs by a different physical mechanism. The method of measuring film displacement from the development of Newton's rings was refined so it could be shown that the 13 nm layer separates from the substrate within 70 ps and accelerates to its final velocity within several hundred picoseconds. We propose that removal of the bottom 13 nm is consistent with heterogeneous nucleation and growth of vapor at the Ni-glass interface, but that the rapid separation and acceleration of the 13 nm layer from the Ni-glass interface requires consideration of exotic phases of Ni after excitation.

  11. Correlation of molecular conformation with adhesion at AlOx/poly (ethylene terephthalate) interface studied by sum-frequency generation spectroscopy

    International Nuclear Information System (INIS)

    Miyamae, Takayuki; Nozoye, Hisakazu

    2004-01-01

    The interface between AlO x and poly(ethylene terephthalate) has been investigated by sum-frequency generation (SFG). A considerable improvement in adhesion strength was achieved by short time Ar plasma modification. The increase of the adhesion strength shows good correlation with the increase of the SFG peak strength. By depositing AlO x , the increase of SFG intensities and appearance of a new peak are observed, indicating the formation of a C=O···Al bond at the interface. Surface-modification and interfacial adhesion property are discussed

  12. Dynamic actuation of glassy polymersomes through isomerization of a single azobenzene unit at the block copolymer interface

    Science.gov (United States)

    Molla, Mijanur Rahaman; Rangadurai, Poornima; Antony, Lucas; Swaminathan, Subramani; de Pablo, Juan J.; Thayumanavan, S.

    2018-06-01

    Nature has engineered exquisitely responsive systems where molecular-scale information is transferred across an interface and propagated over long length scales. Such systems rely on multiple interacting, signalling and adaptable molecular and supramolecular networks that are built on dynamic, non-equilibrium structures. Comparable synthetic systems are still in their infancy. Here, we demonstrate that the light-induced actuation of a molecularly thin interfacial layer, assembled from a hydrophilic- azobenzene -hydrophobic diblock copolymer, can result in a reversible, long-lived perturbation of a robust glassy membrane across a range of over 500 chemical bonds. We show that the out-of-equilibrium actuation is caused by the photochemical trans-cis isomerization of the azo group, a single chemical functionality, in the middle of the interfacial layer. The principles proposed here are implemented in water-dispersed nanocapsules, and have implications for on-demand release of embedded cargo molecules.

  13. The structure and dynamics of Nano Particles encapsulated by the SDS monolayer collapse at the water/TCE interface

    Science.gov (United States)

    Shi, Wenxiong

    2016-11-01

    The super-saturated surfactant monolayer collapses with the nanoparticles (NPs) at the water/trichloroethylene (TCE) interface are investigated using molecular dynamics (MD) simulations. The results show that sodium alkyl sulfate (SDS) monolayer collapse is initiated by buckling and followed primarily by budding and the bud encapsulating the NPs and oil molecules. The developed bud detaches from the monolayer into a water phase and forms the swollen micelle emulsion with NPs and oil molecules. We investigate the wavelength of the initial budding and the theoretical description of the budding process. The wavelength of the monolayer increases with bending modulus. The energy barrier of the budding can be easily overcome by thermal fluctuation energy, which indicates that budding process proceeds rapidly.

  14. The impact of different phytosterols on the molecular dynamics in the hydrophobic/hydrophilic interface phosphatidylcholine- liposomes

    DEFF Research Database (Denmark)

    Hellgren, Lars; Sandelius, A.S.

    2001-01-01

    Plant sterols differ from cholesterol in having an alkyl group at Delta -24, and, in the case of stigmasterol, also a Delta -22 double bond. The effects of 10 mol% of three plant sterols (campesterol, fl-sitosterol, stigmasterol) and cholesterol on the molecular dynamics and phase behavior...... in multilamellar liposomes made from different phosphatidylcholine (PC) molecular species have been compared, utilizing the fluorescent probe Laurdan (2-dimethyl-amino-6-laurylnaphthalene). Laurdan reports the molecular mobility in the hydrophilic/hydrophobic interface of the membrane by determining the rate...... of dipolar relaxation of water molecules close to the glycerol backbone of PC. Our results showed that the Delta -24 alkyl group of plant sterols did not affect their ability to reduce molecular mobility in this region of the PC membranes. However, the plant sterols had a decreased capacity compared...

  15. Non-equilibrium magnetic colloidal dispersions at liquid-air interfaces: dynamic patterns, magnetic order and self-assembled swimmers

    International Nuclear Information System (INIS)

    Snezhko, Alexey

    2011-01-01

    Colloidal dispersions of interacting particles subjected to an external periodic forcing often develop nontrivial self-assembled patterns and complex collective behavior. A fundamental issue is how collective ordering in such non-equilibrium systems arises from the dynamics of discrete interacting components. In addition, from a practical viewpoint, by working in regimes far from equilibrium new self-organized structures which are generally not available through equilibrium thermodynamics can be created. In this review spontaneous self-assembly phenomena in magnetic colloidal dispersions suspended at liquid-air interfaces and driven out of equilibrium by an alternating magnetic field are presented. Experiments reveal a new type of nontrivially ordered self-assembled structures emerging in such systems in a certain range of excitation parameters. These dynamic structures emerge as a result of the competition between magnetic and hydrodynamic forces and have complex unconventional magnetic ordering. Nontrivial self-induced hydrodynamic fields accompany each out-of-equilibrium pattern. Spontaneous symmetry breaking of the self-induced surface flows leading to a formation of self-propelled microstructures has been discovered. Some features of the self-localized structures can be understood in the framework of the amplitude equation (Ginzburg-Landau type equation) for parametric waves coupled to the conservation law equation describing the evolution of the magnetic particle density and the Navier-Stokes equation for hydrodynamic flows. To understand the fundamental microscopic mechanisms governing self-assembly processes in magnetic colloidal dispersions at liquid-air interfaces a first-principle model for a non-equilibrium self-assembly is presented. The latter model allows us to capture in detail the entire process of out-of-equilibrium self-assembly in the system and reproduces most of the observed phenomenology. (topical review)

  16. The Monte Carlo event generator AcerMC versions 2.0 to 3.8 with interfaces to PYTHIA 6.4, HERWIG 6.5 and ARIADNE 4.1

    Science.gov (United States)

    Kersevan, Borut Paul; Richter-Waş, Elzbieta

    2013-03-01

    the new version supersede the previous version?: Yes Nature of problem: Despite a large repertoire of processes implemented for generation in event generators like PYTHIA [1] or HERWIG [2] a number of background processes, crucial for studying the expected physics of the LHC experiments, is missing. For some of these processes the matrix element expressions are rather lengthy and/or to achieve a reasonable generation efficiency it is necessary to tailor the phase space selection procedure to the dynamics of the process. That is why it is not practical to imagine that any of the above general purpose generators will contain every, or even only observable, processes which will occur at LHC collisions. A more practical solution can be found in a library of dedicated matrix-element-based generators, with the standardised interfaces like that proposed in [3], to the more universal one which is used to complete the event generation. Solution method: The AcerMC EventGenerator provides a library of the matrix-element-based generators for several processes. The initial- and final-state showers, beam remnants and underlying events, fragmentation and remaining decays are supposed to be performed by the other universal generator to which this one is interfaced. We will call it a supervising generator. The interfaces to PYTHIA 6.4, ARIADNE 4.1 and HERWIG 6.5, as such generators, are provided. Provided is also an interface to TAUOLA [4] and PHOTOS [5] packages for τ-lepton decays (including spin correlations treatment) and QED radiations in decays of particles. At present, the following matrix-element-based processes have been implemented: gg,qq¯→tt¯bb¯, qq¯→W(→ℓν)bb¯; qq¯→W(→ℓν)tt¯; gg,qq¯→Z/γ∗(→ℓℓ)bb¯; gg,qq¯→Z/γ∗(→ℓℓ,νν,bb¯)tt¯; complete EW gg,qq¯→(Z/W/γ∗→)tt¯bb¯; gg,qq¯→tt¯tt¯; gg,qq¯→(tt¯→)ff¯bff¯b¯; gg,qq¯→(WWbb →)ff¯ff¯bb¯. Both interfaces allow the use of the LHAPDF/LHAGLUE library of

  17. Applications of Sharp Interface Method for Flow Dynamics, Scattering and Control Problems

    Science.gov (United States)

    2012-07-30

    Reynolds number, Advances in Applied Mathematics and Mechanics, to appear. 17. K. Ito and K. Kunisch, Optimal Control of Parabolic Variational ...provides more precise and detailed sensitivity of the solution and describes the dynamical change due to the variation in the Reynolds number. The immersed... Inequalities , Journal de Math. Pures et Appl, 93 (2010), no. 4, 329-360. 18. K. Ito and K. Kunisch, Semi-smooth Newton Methods for Time-Optimal Control for a

  18. Generation of artificial earthquakes for dynamic analysis of nuclear power plant

    International Nuclear Information System (INIS)

    Tsushima, Y.; Hiromatsu, T.; Abe, Y.; Tamaki, T.

    1979-01-01

    A procedure for generating artificial earthquakes for the purpose of the dynamic analysis of the nuclear power plant has been studied and relevant computer codes developed. This paper describes brieafly the generation procedure employed in the computer codes and also deals with the results of two artificial earthquakes generated as an example for input motions for the aseismic design of a BWR-type reactor building. Using one of the generated artificial earthquakes and two actually recorded earthquakes, non-linear responses of the reactor building were computed and the results were compared with each other. From this comparison, it has been concluded that the computer codes are practically usable and the generated artificial earthquakes are useful and powerful as input motions for dynamic analysis of a nuclear power plant. (author)

  19. Applying dynamic data collection to improve dry electrode system performance for a P300-based brain-computer interface

    Science.gov (United States)

    Clements, J. M.; Sellers, E. W.; Ryan, D. B.; Caves, K.; Collins, L. M.; Throckmorton, C. S.

    2016-12-01

    Objective. Dry electrodes have an advantage over gel-based ‘wet’ electrodes by providing quicker set-up time for electroencephalography recording; however, the potentially poorer contact can result in noisier recordings. We examine the impact that this may have on brain-computer interface communication and potential approaches for mitigation. Approach. We present a performance comparison of wet and dry electrodes for use with the P300 speller system in both healthy participants and participants with communication disabilities (ALS and PLS), and investigate the potential for a data-driven dynamic data collection algorithm to compensate for the lower signal-to-noise ratio (SNR) in dry systems. Main results. Performance results from sixteen healthy participants obtained in the standard static data collection environment demonstrate a substantial loss in accuracy with the dry system. Using a dynamic stopping algorithm, performance may have been improved by collecting more data in the dry system for ten healthy participants and eight participants with communication disabilities; however, the algorithm did not fully compensate for the lower SNR of the dry system. An analysis of the wet and dry system recordings revealed that delta and theta frequency band power (0.1-4 Hz and 4-8 Hz, respectively) are consistently higher in dry system recordings across participants, indicating that transient and drift artifacts may be an issue for dry systems. Significance. Using dry electrodes is desirable for reduced set-up time; however, this study demonstrates that online performance is significantly poorer than for wet electrodes for users with and without disabilities. We test a new application of dynamic stopping algorithms to compensate for poorer SNR. Dynamic stopping improved dry system performance; however, further signal processing efforts are likely necessary for full mitigation.

  20. Multi-Megawatt-Scale Power-Hardware-in-the-Loop Interface for Testing Ancillary Grid Services by Converter-Coupled Generation: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Koralewicz, Przemyslaw J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Gevorgian, Vahan [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wallen, Robert B [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-07-26

    Power-hardware-in-the-loop (PHIL) is a simulation tool that can support electrical systems engineers in the development and experimental validation of novel, advanced control schemes that ensure the robustness and resiliency of electrical grids that have high penetrations of low-inertia variable renewable resources. With PHIL, the impact of the device under test on a generation or distribution system can be analyzed using a real-time simulator (RTS). PHIL allows for the interconnection of the RTS with a 7 megavolt ampere (MVA) power amplifier to test multi-megawatt renewable assets available at the National Wind Technology Center (NWTC). This paper addresses issues related to the development of a PHIL interface that allows testing hardware devices at actual scale. In particular, the novel PHIL interface algorithm and high-speed digital interface, which minimize the critical loop delay, are discussed.

  1. Multi-solid and multi-fluid diffuse interface model: Applications to dynamic fracture and fragmentation

    Energy Technology Data Exchange (ETDEWEB)

    Ndanou, S., E-mail: serge.ndanou@univ-amu.fr; Favrie, N., E-mail: nicolas.favrie@univ-amu.fr; Gavrilyuk, S., E-mail: sergey.gavrilyuk@univ-amu.fr

    2015-08-15

    We extend the model of diffuse solid–fluid interfaces developed earlier by authors of this paper to the case of arbitrary number of interacting hyperelastic solids. Plastic transformations of solids are taken into account through a Maxwell type model. The specific energy of each solid is given in separable form: it is the sum of a hydrodynamic part of the energy depending only on the density and the entropy, and an elastic part of the energy which is unaffected by the volume change. It allows us to naturally pass to the fluid description in the limit of vanishing shear modulus. In spite of a large number of governing equations, the model has a quite simple mathematical structure: it is a duplication of a single visco-elastic model. The model is well posed both mathematically and thermodynamically: it is hyperbolic and compatible with the second law of thermodynamics. The resulting model can be applied in the situations involving an arbitrary number of fluids and solids. In particular, we show the ability of the model to describe spallation and penetration phenomena occurring during high velocity impacts.

  2. Ultra-fast x-ray tomography for multi-phase flow interface dynamic studies

    International Nuclear Information System (INIS)

    Misawa, M.; Ichikawa, N.; Akai, M.; Tiseanu, I.; Prasser, H.-M.

    2003-01-01

    The present paper describes the concept of a fast scanning X-ray tomograph, the hardware development, and measurement results of gas-liquid two-phase flow in a vertical pipe. The device uses 18 pulsed X-ray sources activated in a successive order. In this way, a complete set of 18 independent projections of the object is obtained within 38 ms, i.e. the measuring rate is about 250 frames per second. Finally, to evaluate the measurement capability of the fast X-ray CT, a wire-mesh sensor was installed in the flow loop and both systems were operated for the same two-phase flow simultaneously. Comparison of the time series of the cross section averaged void fraction from both systems showed sufficient agreement for slug flow at large void fractions, while the fast CT underestimated the void fraction of bubbly flow especially in low void fraction range. For the wire-mesh sensor, coerced deformation of slug bubble interface was found. Further hardware improvement is in progress to achieve better resolution with the fast X-ray CT scanner. (orig.)

  3. A strategy to sample nutrient dynamics across the terrestrial-aquatic interface at NEON sites

    Science.gov (United States)

    Hinckley, E. S.; Goodman, K. J.; Roehm, C. L.; Meier, C. L.; Luo, H.; Ayres, E.; Parnell, J.; Krause, K.; Fox, A. M.; SanClements, M.; Fitzgerald, M.; Barnett, D.; Loescher, H. W.; Schimel, D.

    2012-12-01

    The construction of the National Ecological Observatory Network (NEON) across the U.S. creates the opportunity for researchers to investigate biogeochemical transformations and transfers across ecosystems at local-to-continental scales. Here, we examine a subset of NEON sites where atmospheric, terrestrial, and aquatic observations will be collected for 30 years. These sites are located across a range of hydrological regimes, including flashy rain-driven, shallow sub-surface (perched, pipe-flow, etc), and deep groundwater, which likely affect the chemical forms and quantities of reactive elements that are retained and/or mobilized across landscapes. We present a novel spatial and temporal sampling design that enables researchers to evaluate long-term trends in carbon, nitrogen, and phosphorus biogeochemical cycles under these different hydrological regimes. This design focuses on inputs to the terrestrial system (atmospheric deposition, bulk precipitation), transfers (soil-water and groundwater sources/chemistry), and outputs (surface water, and evapotranspiration). We discuss both data that will be collected as part of the current NEON design, as well as how the research community can supplement the NEON design through collaborative efforts, such as providing additional datasets, including soil biogeochemical processes and trace gas emissions, and developing collaborative research networks. Current engagement with the research community working at the terrestrial-aquatic interface is critical to NEON's success as we begin construction, to ensure that high-quality, standardized and useful data are not only made available, but inspire further, cutting-edge research.

  4. Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces

    International Nuclear Information System (INIS)

    Kirkpatrick, R. James; Kalinichev, Andrey G.

    2008-01-01

    Research supported by this grant focuses on molecular scale understanding of central issues related to the structure and dynamics of geochemically important fluids, fluid-mineral interfaces, and confined fluids using computational modeling and experimental methods. Molecular scale knowledge about fluid structure and dynamics, how these are affected by mineral surfaces and molecular-scale (nano-) confinement, and how water molecules and dissolved species interact with surfaces is essential to understanding the fundamental chemistry of a wide range of low-temperature geochemical processes, including sorption and geochemical transport. Our principal efforts are devoted to continued development of relevant computational approaches, application of these approaches to important geochemical questions, relevant NMR and other experimental studies, and application of computational modeling methods to understanding the experimental results. The combination of computational modeling and experimental approaches is proving highly effective in addressing otherwise intractable problems. In 2006-2007 we have significantly advanced in new, highly promising research directions along with completion of on-going projects and final publication of work completed in previous years. New computational directions are focusing on modeling proton exchange reactions in aqueous solutions using ab initio molecular dynamics (AIMD), metadynamics (MTD), and empirical valence bond (EVB) approaches. Proton exchange is critical to understanding the structure, dynamics, and reactivity at mineral-water interfaces and for oxy-ions in solution, but has traditionally been difficult to model with molecular dynamics (MD). Our ultimate objective is to develop this capability, because MD is much less computationally demanding than quantum-chemical approaches. We have also extended our previous MD simulations of metal binding to natural organic matter (NOM) to a much longer time scale (up to 10 ns) for

  5. Corrosion in the SCWR: insights from molecular dynamics simulations of the supercritical water - iron hydroxide interface

    Energy Technology Data Exchange (ETDEWEB)

    Kallikragas, D.; Plugatyr, A.; Svishchev, I.M., E-mail: dimitrioskallikragas@trentu.ca [Trent University, Peterborough, Ontario (Canada)

    2013-07-01

    The adsorption properties of supercritical water confined between parallel iron (II) hydroxide surfaces were determined through molecular dynamics simulations. Simulations were conducted at temperatures and water densities typically found in the heat transport system of the supercritical water cooled nuclear reactor (SCWR). Surface water layer densities were compared to those of the bulk water. Adsorption coverage was calculated as a function of the number of waters per surface OH group. Images of the water molecules configurations are provided along with the density profile of the adsorption layer. The observed localized adsorption and surface clustering of supercritical water, would likely produce more localized corrosion phenomena in the water bearing components of the SCWR. (author)

  6. Compaction-Based Deformable Terrain Model as an Interface for Real-Time Vehicle Dynamics Simulations

    Science.gov (United States)

    2013-04-16

    N.Y. [20] Wulfsohn, D., and Upadhyaya, S. K., 1992, "Prediction of traction and soil compaction using three-dimensional soil- tyre contact profile," Journal of Terramechanics, 29(6), pp. 541-564. ...the relative speedup of utilizing GPUs for computational acceleration. INTRODUCTION In order to enable off- road vehicle dynamics analysis...ANSI Std Z39-18 Page 2 of 8 Figure 2. Tire geometry used to determine collision points with the terrain In the context of off- road vehicle

  7. A graphical interface based model for wind turbine drive train dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Manwell, J.F.; McGowan, J.G.; Abdulwahid, U.; Rogers, A. [Univ. of Massachusetts, Amherst, MA (United States); McNiff, B. [McNiff Light Industry, Blue Hill, ME (United States)

    1996-12-31

    This paper presents a summary of a wind turbine drive train dynamics code that has been under development at the University of Massachusetts, under National Renewable Energy Laboratory (NREL) support. The code is intended to be used to assist in the proper design and selection of drive train components. This work summarizes the development of the equations of motion for the model, and discusses the method of solution. In addition, a number of comparisons with analytical solutions and experimental field data are given. The summary includes conclusions and suggestions for future work on the model. 13 refs., 10 figs.

  8. Influence of a lipid interface on protein dynamics in a fungal lipase

    DEFF Research Database (Denmark)

    Peters, Günther H.j.; Bywater, R. P.

    2001-01-01

    performed molecular dynamics simulations. The simulations were performed over 1 to 2 ns using explicit SPC water. The interaction energies between protein and lipid are mainly due to van der Waals contributions reflecting the hydrophobic nature of the lipid molecules. Estimations of the protonation state...... of titratable residues indicated that the negative charge on the fatty acid is stabilized by interactions with the titratable residues Tyr-28, His-143, and His-257. In the presence of a lipid patch, the active site lid opens wider than observed in the corresponding simulations in an aqueous environment...

  9. Dynamic analysis of floating wave energy generation system with mooring system

    International Nuclear Information System (INIS)

    Choi, Gyu Seok; Sohn, Jeong Hyun

    2013-01-01

    In this study, dynamic behaviors of a wave energy generation system (WEGS) that converts wave energy into electric energy are analyzed using multibody dynamics techniques. Many studies have focused on reducing the effects of a mooring system on the motion of a WEGS. Several kinematic constraints and force elements are employed in the modeling stage. Three dimensional wave load equations are used to implement wave loads. The dynamic behaviors of a WEGS are analyzed under several wave conditions by using MSC/ADAMS, and the rotating speed of the generating shaft is investigated for predicting the electricity capacity. The dynamic behaviors of a WEGS with a mooring system are compared with those of a WEGS without a mooring system. Stability evaluation of a WEGS is carried out through simulation under extreme wave load

  10. Dynamic Characteristics of Steam Generator Tubes with Defect due to Wear

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sangjin; Rhee, Huinam [Sunchon National Univ., Sunchon (Korea, Republic of); Yoon, Doo Byung [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2013-05-15

    These defects may affect the dynamic characteristics of tubes, and therefore, the vibrational behavior of the tube due to flow-induced loads can be varied. Change in the vibrational response of a tube may result in different wear characteristics from the design condition, which must be checked for both safety and economic point of view. This paper deals with the study on the effect of wears or cracks on the dynamic characteristics of steam generator tubes using finite element analysis. In this paper the effect of defects on the surface due to wear on the variation of dynamic characteristics of steam generator tubes was studied using the finite element analysis. The changes of natural frequencies and mode shapes can directly affect the flow-induced vibration response characteristics, therefore, they must be evaluated appropriately. The results in this study can be a good basis to estimate the FIV characteristics of the steam generator tubes having defects such as wear or crack.

  11. Determination of the Dynamics of Healing at the Tissue-Implant Interface by Means of Microcomputed Tomography and Functional Apparent Moduli

    Science.gov (United States)

    Chang, Po-Chun; Seol, Yang-Jo; Goldstein, Steven A.; Giannobile, William V.

    2014-01-01

    Purpose It is currently a challenge to determine the biomechanical properties of the hard tissue–dental implant interface. Recent advances in intraoral imaging and tomographic methods, such as microcomputed tomography (micro-CT), provide three-dimensional details, offering significant potential to evaluate the bone-implant interface, but yield limited information regarding osseointegration because of physical scattering effects emanating from metallic implant surfaces. In the present study, it was hypothesized that functional apparent moduli (FAM), generated from functional incorporation of the peri-implant structure, would eliminate the radiographic artifact–affected layer and serve as a feasible means to evaluate the biomechanical dynamics of tissue-implant integration in vivo. Materials and Methods Cylindric titanium mini-implants were placed in osteotomies and osteotomies with defects in rodent maxillae. The layers affected by radiographic artifacts were identified, and the pattern of tissue-implant integration was evaluated from histology and micro-CT images over a 21-day observation period. Analyses of structural information, FAM, and the relationship between FAM and interfacial stiffness (IS) were done before and after eliminating artifacts. Results Physical artifacts were present within a zone of about 100 to 150 μm around the implant in both experimental defect situations (osteotomy alone and osteotomy + defect). All correlations were evaluated before and after eliminating the artifact-affected layers, most notably during the maturation period of osseointegration. A strong correlation existed between functional bone apparent modulus and IS within 300 μm at the osteotomy defects (r > 0.9) and functional composite tissue apparent modulus in the osteotomy defects (r > 0.75). Conclusion Micro-CT imaging and FAM were of value in measuring the temporal process of tissue-implant integration in vivo. This approach will be useful to complement imaging

  12. Low energy electron diffraction (LEED) and sum frequency generation (SFG) vibrational spectroscopy studies of solid-vacuum, solid-air and solid-liquid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Hoffer, Saskia [Univ. of California, Berkeley, CA (United States)

    2002-01-01

    Electron based surface probing techniques can provide detailed information about surface structure or chemical composition in vacuum environments. The development of new surface techniques has made possible in situ molecular level studies of solid-gas interfaces and more recently, solid-liquid interfaces. The aim of this dissertation is two-fold. First, by using novel sample preparation, Low Energy Electron Diffraction (LEED) and other traditional ultra high vacuum (UHV) techniques are shown to provide new information on the insulator/vacuum interface. The surface structure of the classic insulator NaCl has been determined using these methods. Second, using sum frequency generation (SFG) surface specific vibrational spectroscopy studies were performed on both the biopolymer/air and electrode/electrolyte interfaces. The surface structure and composition of polyetherurethane-silicone copolymers were determined in air using SFG, atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). SFG studies of the electrode (platinum, gold and copper)/electrolyte interface were performed as a function of applied potential in an electrochemical cell.

  13. A Comparison of Three Random Number Generators for Aircraft Dynamic Modeling Applications

    Science.gov (United States)

    Grauer, Jared A.

    2017-01-01

    Three random number generators, which produce Gaussian white noise sequences, were compared to assess their suitability in aircraft dynamic modeling applications. The first generator considered was the MATLAB (registered) implementation of the Mersenne-Twister algorithm. The second generator was a website called Random.org, which processes atmospheric noise measured using radios to create the random numbers. The third generator was based on synthesis of the Fourier series, where the random number sequences are constructed from prescribed amplitude and phase spectra. A total of 200 sequences, each having 601 random numbers, for each generator were collected and analyzed in terms of the mean, variance, normality, autocorrelation, and power spectral density. These sequences were then applied to two problems in aircraft dynamic modeling, namely estimating stability and control derivatives from simulated onboard sensor data, and simulating flight in atmospheric turbulence. In general, each random number generator had good performance and is well-suited for aircraft dynamic modeling applications. Specific strengths and weaknesses of each generator are discussed. For Monte Carlo simulation, the Fourier synthesis method is recommended because it most accurately and consistently approximated Gaussian white noise and can be implemented with reasonable computational effort.

  14. Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfaces.

    Science.gov (United States)

    Présent, Romain M; Rotureau, Elise; Billard, Patrick; Pagnout, Christophe; Sohm, Bénédicte; Flayac, Justine; Gley, Renaud; Pinheiro, José P; Duval, Jérôme F L

    2017-11-08

    Genetically engineered microorganisms are alternatives to physicochemical methods for remediation of metal-contaminated aquifers due to their remarkable bioaccumulation capacities. The design of such biosystems would benefit from the elaboration of a sound quantitative connection between performance in terms of metal removal from aqueous solution and dynamics of the multiscale processes leading to metal biouptake. In this work, this elaboration is reported for Escherichia coli cells modified to overexpress intracellular metallothionein (MTc), a strong proteinaceous metal chelator. Depletion kinetics of Cd(ii) from bulk solution following biouptake and intracellular accumulation is addressed as a function of cell volume fraction using electroanalytical probes and ligand exchange-based analyses. It is shown that metal biouptake in the absence and presence of MTc is successfully interpreted on the basis of a formalism recently developed for metal partitioning dynamics at biointerfaces with integration of intracellular metal speciation. The analysis demonstrates how fast sequestration of metals by intracellular MTc bypasses metal excretion (efflux) and enhances the rate of metal depletion to an extent such that complete removal is achieved at sufficiently large cell volume fractions. The magnitude of the stability constant of nanoparticulate metal-MTc complexes, as derived from refined analysis of macroscopic bulk metal depletion data, is further confirmed by independent electrochemical measurement of metal binding by purified MTc extracts.

  15. Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

    Directory of Open Access Journals (Sweden)

    José A. Martinez-Gonzalez

    2017-11-01

    Full Text Available Molecular-dynamics simulations for silicon, hydrogen- and hydroxyl-terminated silicon in contact with liquid water, at 220 and 300 K, display water-density ‘ordering’ along the laboratory z-axis, emphasising the hydrophobicity of the different systems and the position of this first adsorbed layer. Density of states (DOS of the oxygen and proton velocity correlation functions (VACFs and infrared (IR spectra of the first monolayer of adsorbed water, calculated via Fourier transformation, indicate similarities to more confined, ice-like dynamical behaviour (redolent of ice. It was observed that good qualitative agreement is obtained between the DOS for this first layer in all systems. The DOS for the lower-frequency zone indicates that for the interface studied (i.e., the first layer near the surface, the water molecules try to organise in a similar form, and that this form is intermediate between liquid water and ice. For IR spectra, scrutiny of the position of the highest-intensity peaks for the stretching and bending bands indicate that such water molecules in the first solvating layer are organised in an intermediate fashion between ice and liquid water.

  16. Brain–muscle interface

    Indian Academy of Sciences (India)

    2011-05-16

    May 16, 2011 ... Clipboard: Brain–muscle interface: The next-generation BMI. Radhika Rajan Neeraj Jain ... Keywords. Assistive devices; brain–machine interface; motor cortex; paralysis; spinal cord injury ... Journal of Biosciences | News ...

  17. Coupling of electromagnetic and structural dynamics for a wind turbine generator

    International Nuclear Information System (INIS)

    Matzke, D; Rick, S; Schelenz, R; Jacobs, G; Hameyer, K; Hollas, S

    2016-01-01

    This contribution presents a model interface of a wind turbine generator to represent the reciprocal effects between the mechanical and the electromagnetic system. Therefore, a multi-body-simulation (MBS) model in Simpack is set up and coupled with a quasi-static electromagnetic (EM) model of the generator in Matlab/Simulink via co-simulation. Due to lack of data regarding the structural properties of the generator the modal properties of the MBS model are fitted with respect to results of an experimental modal analysis (EMA) on the reference generator. The used method and the results of this approach are presented in this paper. The MB S model and the interface are set up in such a way that the EM forces can be applied to the structure and the response of the structure can be fed back to the EM model. The results of this cosimulation clearly show an influence of the feedback of the mechanical response which is mainly damping in the torsional degree of freedom and effects due to eccentricity in radial direction. The accuracy of these results will be validated via test bench measurements and presented in future work. Furthermore it is suggested that the EM model should be adjusted in future works so that transient effects are represented. (paper)

  18. A computationally fast, reduced model for simulating landslide dynamics and tsunamis generated by landslides in natural terrains

    Science.gov (United States)

    Mohammed, F.

    2016-12-01

    Landslide hazards such as fast-moving debris flows, slow-moving landslides, and other mass flows cause numerous fatalities, injuries, and damage. Landslide occurrences in fjords, bays, and lakes can additionally generate tsunamis with locally extremely high wave heights and runups. Two-dimensional depth-averaged models can successfully simulate the entire lifecycle of the three-dimensional landslide dynamics and tsunami propagation efficiently and accurately with the appropriate assumptions. Landslide rheology is defined using viscous fluids, visco-plastic fluids, and granular material to account for the possible landslide source materials. Saturated and unsaturated rheologies are further included to simulate debris flow, debris avalanches, mudflows, and rockslides respectively. The models are obtained by reducing the fully three-dimensional Navier-Stokes equations with the internal rheological definition of the landslide material, the water body, and appropriate scaling assumptions to obtain the depth-averaged two-dimensional models. The landslide and tsunami models are coupled to include the interaction between the landslide and the water body for tsunami generation. The reduced models are solved numerically with a fast semi-implicit finite-volume, shock-capturing based algorithm. The well-balanced, positivity preserving algorithm accurately accounts for wet-dry interface transition for the landslide runout, landslide-water body interface, and the tsunami wave flooding on land. The models are implemented as a General-Purpose computing on Graphics Processing Unit-based (GPGPU) suite of models, either coupled or run independently within the suite. The GPGPU implementation provides up to 1000 times speedup over a CPU-based serial computation. This enables simulations of multiple scenarios of hazard realizations that provides a basis for a probabilistic hazard assessment. The models have been successfully validated against experiments, past studies, and field data

  19. Dynamic analysis of hybrid energy systems under flexible operation and variable renewable generation – Part II: Dynamic cost analysis

    International Nuclear Information System (INIS)

    Garcia, Humberto E.; Mohanty, Amit; Lin, Wen-Chiao; Cherry, Robert S.

    2013-01-01

    Dynamic analysis of HES (hybrid energy systems) under flexible operation and variable renewable generation is considered in this two-part communication to better understand various challenges and opportunities associated with the high system variability arising from the integration of renewable energy into the power grid. Advanced HES solutions are investigated in which multiple forms of energy commodities, such as electricity and chemical products, may be exchanged. In particular, a comparative dynamic cost analysis is conducted in this part two of the communication to determine best HES options. The cost function includes a set of metrics for computing fixed costs, such as fixed operations and maintenance and overnight capital costs, and also variable operational costs, such as cost of operational variability, variable operations and maintenance cost, and cost of environmental impact, together with revenues. Assuming natural gas, coal, and nuclear as primary heat sources, preliminary results identify the level of renewable penetration at which a given advanced HES option (e.g., a nuclear hybrid) becomes increasingly more economical than a traditional electricity-only generation solution. Conditions are also revealed under which carbon resources may be better utilized as carbon sources for chemical production rather than as combustion material for electricity generation. - Highlights: ► Dynamic analysis of HES to investigate challenges related to renewable penetration. ► Evaluation of dynamic synergies among HES constituents on system performance. ► Comparison of traditional versus advanced HES candidates. ► Dynamic cost analysis of HES candidates to investigate their economic viability. ► Identification of conditions under which an energy commodity may be best utilized

  20. Preferential flow in the vadose zone and interface dynamics: Impact of microbial exudates

    Science.gov (United States)

    Li, Biting; Pales, Ashley R.; Clifford, Heather M.; Kupis, Shyla; Hennessy, Sarah; Liang, Wei-Zhen; Moysey, Stephen; Powell, Brian; Finneran, Kevin T.; Darnault, Christophe J. G.

    2018-03-01

    In the hydrological cycle, the infiltration process is a critical component in the distribution of water into the soil and in the groundwater system. The nonlinear dynamics of the soil infiltration process yield preferential flow which affects the water distribution in soil. Preferential flow is influenced by the interactions between water, soil, plants, and microorganisms. Although the relationship among the plant roots, their rhizodeposits and water transport in soil has been the subject of extensive study, the effect of microbial exudates has been studied in only a few cases. Here the authors investigated the influence of two artificial microbial exudates-catechol and riboflavin-on the infiltration process, particularly unstable fingered flow, one form of preferential flow. Flow experiments investigating the effects of types and concentrations of microbial exudates on unstable fingered flow were conducted in a two-dimensional tank that was filled with ASTM

  1. Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces

    Science.gov (United States)

    English, Niall J.; Kavathekar, Ritwik S.; MacElroy, J. M. D.

    2012-12-01

    Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen-bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also longer for these two cases, while decay of the autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon.

  2. Molecular-dynamics study of solid–liquid interface migration in fcc metals

    International Nuclear Information System (INIS)

    Mendelev, M I; Rahman, M J; Hoyt, J J; Asta, M

    2010-01-01

    In order to establish a link between various structural and kinetic properties of metals and the crystal–melt interfacial mobility, free-solidification molecular-dynamics simulations have been performed for a total of nine embedded atom method interatomic potentials describing pure Al, Cu and Ni. To fully explore the space of materials properties three new potentials have been developed. The new potentials are based on a previous description of Al, but in each case the liquid structure, the melting point and/or the latent heat are varied considerably. The kinetic coefficient, μ, for all systems has been compared with several theoretical predictions. It is found that at temperatures close to the melting point the magnitude of μ correlates well with the value of the diffusion coefficient in the liquid

  3. Molecular dynamics investigation on adsorption layer of alcohols at the air/brine interface.

    Science.gov (United States)

    Nguyen, Cuong V; Phan, Chi M; Ang, Ha M; Nakahara, Hiromichi; Shibata, Osamu; Moroi, Yoshikiyo

    2015-01-01

    Alcohols are a significant group of surfactants which have been employed extensively in industry to improve the interfacial effects. Recently, the change in surface potential (ΔV) of two isomeric hexanols, methyl isobutyl carbinol (MIBC) and 1-hexanol, was investigated by using an ionizing (241)Am electrode. It clearly showed the opposite effects between MIBC and 1-hexanol in the interfacial zone: one enhanced the presence of cations, whereas the other enhanced the presence of anions. This study employs molecular dynamics simulation to provide new insights into the interactions between alcohol molecules and ions as well as water at the molecular level. The results qualitatively agreed with the experimental data and verified the significance of MIBC branching structure on the molecular arrangement within the interfacial zone. The results also highlighted the role of the second water layer on the interfacial properties.

  4. Investigation of the graphene-electrolyte interface in Li-air batteries: A molecular dynamics study

    Science.gov (United States)

    Pavlov, S. V.; Kislenko, S. A.

    2018-01-01

    In this work the behavior of the main reactants (Li+, O2) of the oxygen reduction reaction (ORR) in acetonitrile solvent near the multi-layer graphene edge has been studied. It was observed by molecular dynamics simulations that the concentration distributions of the Li+ and O2 represent a “chessboard” structure. It was ascertained that the concentrations of the lithium ions and oxygen molecules reach their maximum values near the graphene edges pushed out from the surface, which may act as nucleation centers for the formation of crystalline products of the ORR. The maps of the free energy were estimated for the Li+ and O2. Energy optimal trajectories for the adsorption of oxygen molecules and lithium ions were found. Moreover, the distributions of the electric potential were obtained near the following carbon surfaces: single- and multi-layer graphene edge, graphene plane, which shows the qualitative differences in the double-layer structure.

  5. LIBVERSIONINGCOMPILER: An easy-to-use library for dynamic generation and invocation of multiple code versions

    Science.gov (United States)

    Cherubin, S.; Agosta, G.

    2018-01-01

    We present LIBVERSIONINGCOMPILER, a C++ library designed to support the dynamic generation of multiple versions of the same compute kernel in a HPC scenario. It can be used to provide continuous optimization, code specialization based on the input data or on workload changes, or otherwise to dynamically adjust the application, without the burden of a full dynamic compiler. The library supports multiple underlying compilers but specifically targets the LLVM framework. We also provide examples of use, showing the overhead of the library, and providing guidelines for its efficient use.

  6. Dynamic Model and Control of a Photovoltaic Generation System using Energetic Macroscopic Representation

    Science.gov (United States)

    Solano, Javier; Duarte, José; Vargas, Erwin; Cabrera, Jhon; Jácome, Andrés; Botero, Mónica; Rey, Juan

    2016-10-01

    This paper addresses the Energetic Macroscopic Representation EMR, the modelling and the control of photovoltaic panel PVP generation systems for simulation purposes. The model of the PVP considers the variations on irradiance and temperature. A maximum power point tracking MPPT algorithm is considered to control the power converter. A novel EMR is proposed to consider the dynamic model of the PVP with variations in the irradiance and the temperature. The EMR is evaluated through simulations of a PVP generation system.

  7. Dynamic Protective Control Strategy for Distributed Generation System with Fixed-speed Wind Turbines

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    The characteristics of induction generator based fixed-speed wind turbines (FSWT) are investigated. The impacts of different execution time in protective operations are studied under different fauit duration and various wind velocity situations, e.g. , FSWT stabilities of load shedding in distribution systems. Based on this research, a dynamic protective control strategy for a distributed generation system (DGS) with FSWT is proposed. Finally, simulation results demonstrate the effectiveness of the strategy.

  8. Simulation of generation and dynamics of polarization singularities with circular Airy beams.

    Science.gov (United States)

    Ye, Dong; Peng, Xinyu; Zhou, Muchun; Xin, Yu; Song, Minmin

    2017-11-01

    The generation and dynamics of polarization singularities have been underresearched for years, while the focusing property of the topological configuration has not been explored much. In this paper, we simulated the generation of low-order polarization singularities with a circular Airy beam and explored the focusing property of the synthetic light field during propagation due to the autofocusing of the component. Our work researched the focusing properties of the polarization singularity configuration, which may help to develop its application prospect.

  9. Enhanced Emission by Accumulated Charges at Organic/Metal Interfaces Generated during the Reverse Bias of Organic Light Emitting Diodes

    Directory of Open Access Journals (Sweden)

    Soichiro Nozoe

    2017-10-01

    Full Text Available A high frequency rectangular alternating voltage was applied to organic light emitting diodes (OLEDs with the structure ITO/TPD/Alq3/Al and ITO/CoPc/Alq3/Al, where ITO is indium-tin-oxide, TPD is 4,4′-bis[N-phenyl-N-(m-tolylamino]biphenyl, CoPc is cobalt phthalocyanine, and Alq3 is Tris(8-quinolinolatoaluminum, and the effect on emission of the reverse bias was examined. The results reveal that the emission intensity under an alternating reverse-forward bias is greater than that under an alternating zero-forward bias. The difference in the emission intensity (∆I increased both for decreasing frequency and increasing voltage level of the reverse bias. In particular, the change in emission intensity was proportional to the voltage level of the reverse bias given the same frequency. To understand ΔI, this paper proposes a model in which an OLED works as a capacitor under reverse bias, where positive and negative charges accumulate on the metal/organic interfaces. In this model, the emission enhancement that occurs during the alternating reverse-forward bias is rationalized as a result of the charge accumulation at the organic/metal interfaces during the reverse bias, which possibly modulates the vacuum level shifts at the organic/metal interfaces to reduce both the hole injection barrier at the organic/ITO interface and the electron injection barrier at the organic/Al interface under forward bias.

  10. Opto-electronic conversion logic behaviour through dynamic modulation of electron/energy transfer states at the TiO2-carbon quantum dot interface.

    Science.gov (United States)

    Wang, Fang; Zhang, Yonglai; Liu, Yang; Wang, Xuefeng; Shen, Mingrong; Lee, Shuit-Tong; Kang, Zhenhui

    2013-03-07

    Here we show a bias-mediated electron/energy transfer process at the CQDs-TiO(2) interface for the dynamic modulation of opto-electronic properties. Different energy and electron transfer states have been observed in the CQDs-TNTs system due to the up-conversion photoluminescence and the electron donation/acceptance properties of the CQDs decorated on TNTs.

  11. On the Acceleration and Transport of Electrons Generated by Intense Laser-Plasma Interactions at Sharp Interfaces

    Science.gov (United States)

    May, Joshua Joseph

    The continued development of the chirped pulse amplification technique has allowed for the development of lasers with powers of in excess of 10 15W, for pulse lengths with durations of between .01 and 10 picoseconds, and which can be focused to energy densities greater than 100 giga-atmospheres. When such lasers are focused onto material targets, the possibility of creating particle beams with energy fluxes of comparable parameters arises. Such interactions have a number of theorized applications. For instance, in the Fast Ignition concept for Inertial Confinement Fusion [1], a high-intensity laser efficiently transfers its energy into an electron beam with an appropriate spectra which is then transported into a compressed target and initiate a fusion reaction. Another possible use is the so called Radiation Pressure Acceleration mechanism, in which a high-intensity, circularly polarized laser is used to create a mono-energetic ion beam which could then be used for medical imaging and treatment, among other applications. For this latter application, it is important that the laser energy is transferred to the ions and not to the electrons. However the physics of such high energy-density laser-matter interactions is highly kinetic and non-linear, and presently not fully understood. In this dissertation, we use the Particle-in-Cell code OSIRIS [2, 3] to explore the generation and transport of relativistic particle beams created by high intensity lasers focused onto solid density matter at normal incidence. To explore the generation of relativistic electrons by such interactions, we use primarily one-dimensional (1D) and two-dimensional (2D), and a few three-dimensional simulations (3D). We initially examine the idealized case of normal incidence of relatively short, plane-wave lasers on flat, sharp interfaces. We find that in 1D the results are highly dependent on the initial temperature of the plasma, with significant absorption into relativistic electrons only

  12. Mean flow generated by an internal wave packet impinging on the interface between two layers of fluid with continuous density

    Energy Technology Data Exchange (ETDEWEB)

    McHugh, John P. [The University of New Hampshire, Department of Mechanical Engineering, Kingsbury Hall, Durham, NH (United States)

    2008-04-15

    Internal waves propagating in an idealized two-layer atmosphere are studied numerically. The governing equations are the inviscid anelastic equations for a perfect gas atmosphere. The numerical formulation eliminates all variables in the linear terms except vertical velocity, which are then treated implicitly. Nonlinear terms are treated explicitly. The basic state is a two-layer flow with continuous density at the interface. Each layer has a unique constant for the Brunt-Vaeisaelae frequency. Waves are forced at the bottom of the domain, are periodic in the horizontal direction, and form a finite wave packet in the vertical. The results show that the wave packet forms a mean flow that is confined to the interface region that persists long after the wave packet has moved away. Large-amplitude waves are forced to break beneath the interface. (orig.)

  13. Fluid dynamic interface between hull and hydrofoil; Sentai to suichuyoku no ryutai rikigakuteki kansho ni tsuite

    Energy Technology Data Exchange (ETDEWEB)

    Kataoka, K; Ando, J; Nakatake, K [Kyushu University, Fukuoka (Japan). Faculty of Engineering

    1996-04-10

    For the high-speed ship with hydrofoil, it is important to grasp the mutual interference between its hydrofoil and hull. In this study, effects of the state of hydrofoils and velocity on the hull were fluid-dynamically investigated through the numerical calculation by means of Rankine source method using a Wigley model with two hydrofoils. Before considering the model with hydrofoils, the attitude change of a hull without hydrofoils during traveling in high-speed was examined. For the high-speed ship, various measuring systems have been conceived due to the large change in its attitude. The Wigley model has been used for the numerical calculation when considering the attitude change in the medium- and low-speed regions. In this study, resistance tests without constraining the sinkage and trim were conducted using a Wigley model in the high-speed region around Fn=1.0, which have not been usually conducted. The attitude changes were compared with the numerical calculation results by the Rankine source method. The wave making resistance and attitude change of the Wigley model with hydrofoils were also calculated. 12 refs., 10 figs.

  14. submitter Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    CERN Document Server

    Xydou, A; Aicheler, M; Djurabekova, F

    2016-01-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature $(T_m)$. The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculate...

  15. Interfaces of dicationic ionic liquids and graphene: a molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Li, Song; Feng, Guang; Cummings, Peter T

    2014-01-01

    Molecular dynamics simulations were performed to investigate the interfacial structure and capacitance of electrical double layers (EDLs) in dicationic ionic liquids (DILs) 1-alkyl-3-dimethylimidazolium tetrafluoroborate [C n (mim) 2 ](BF 4 ) 2 (n = 3, 6, 9), with respect to a baseline of a monocationic ionic liquid [C 3 mim][BF 4 ], near planar carbon electrodes consisting of graphene sheets. The simulation results show that an adsorbed layer with double peaks is exclusively found for [C 3 (mim) 2 ](BF 4 ) 2 , while a single peak of the other three cations is observed at the neutral electrode, due to the difference in ion–wall interaction and cation–anion association. As the electrode becomes negatively charged, the second peak of [C 3 (mim) 2 ] 2+ is dramatically reduced, whereas those of [C 6 (mim) 2 ] 2+ and [C 9 (mim) 2 ] 2+ become non-trivial. The capacitance–potential curve of EDLs in DILs manifests a transition from camel shape to bell shape as the cation chain length increases, which is attributed to the enlargement of ion adsorption (per unit charge) on the electrode and the decrease of attractive interaction between ions. (paper)

  16. Adsorption of 1- and 2-butylimidazoles at the copper/air and steel/air interfaces studied by sum frequency generation vibrational spectroscopy.

    Science.gov (United States)

    Casford, Michael T L; Davies, Paul B

    2012-07-24

    The structure of thin films of 1- and 2-butylimidazoles adsorbed on copper and steel surfaces under air was examined using sum frequency generation (SFG) vibrational spectroscopy in the ppp and ssp polarizations. Additionally, the SFG spectra of both isomers were recorded at 55 °C at the liquid imidazole/air interface for reference. Complementary bulk infrared, reflection-absorption infrared spectroscopy (RAIRS), and Raman spectra of both imidazoles were recorded for assignment purposes. The SFG spectra in the C-H stretching region at the liquid/air interface are dominated by resonances from the methyl end group of the butyl side chain of the imidazoles, indicating that they are aligned parallel or closely parallel to the surface normal. These are also the most prominent features in the SFG spectra on copper and steel. In addition, both the ppp and ssp spectra on copper show resonances from the C-H stretching modes of the imidazole ring for both isomers. The ring C-H resonances are completely absent from the spectra on steel and at the liquid/air interface. The relative intensities of the SFG spectra can be interpreted as showing that, on copper, under air, both butylimidazoles are adsorbed with their butyl side chains perpendicular to the interface and with the ring significantly inclined away from the surface plane and toward the surface normal. The SFG spectra of both imidazoles on steel indicate an orientation where the imidazole rings are parallel or nearly parallel to the surface. The weak C-H resonances from the ring at the liquid/air interface suggest that the tilt angle of the ring from the surface normal at this interface is significantly greater than it is on copper.

  17. Dynamic Model of a Wind Turbine for the Electric Energy Generation

    Directory of Open Access Journals (Sweden)

    José de Jesús Rubio

    2014-01-01

    Full Text Available A novel dynamic model is introduced for the modeling of the wind turbine behavior. The objective of the wind turbine is the electric energy generation. The analytic model has the characteristic that considers a rotatory tower. Experiments show the validity of the proposed method.

  18. The dynamic macroeconomic effects of tax policy in an overlapping generations model

    NARCIS (Netherlands)

    Heijdra, BJ; Ligthart, JE

    2000-01-01

    The paper studies the dynamic allocation effects of tax policy within the context of an overlapping-generations model of the Blanchard-Yaari type. The model is extended to allow for endogenous labour supply and three tax instruments, viz. a capital tax, labour income tax, and consumption tax. Both

  19. Point vortex modelling of the wake dynamics behind asymmetric vortex generator arrays

    NARCIS (Netherlands)

    Baldacchino, D.; Simao Ferreira, C.; Ragni, D.; van Bussel, G.J.W.

    2016-01-01

    In this work, we present a simple inviscid point vortex model to study the dynamics of asymmetric vortex rows, as might appear behind misaligned vortex generator vanes. Starting from the existing solution of the in_nite vortex cascade, a numerical model of four base-vortices is chosen to represent

  20. Global sensitivity analysis of the BSM2 dynamic influent disturbance scenario generator

    DEFF Research Database (Denmark)

    Flores-Alsina, Xavier; Gernaey, Krist V.; Jeppsson, Ulf

    2012-01-01

    This paper presents the results of a global sensitivity analysis (GSA) of a phenomenological model that generates dynamic wastewater treatment plant (WWTP) influent disturbance scenarios. This influent model is part of the Benchmark Simulation Model (BSM) family and creates realistic dry/wet weat...