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.

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.

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

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.

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.

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.

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)

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.

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)

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.

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.

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)

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

ACPYPE - AnteChamber PYthon Parser interfacE.

Science.gov (United States)

Sousa da Silva, Alan W; Vranken, Wim F

2012-07-23

ACPYPE (or AnteChamber PYthon Parser interfacE) is a wrapper script around the ANTECHAMBER software that simplifies the generation of small molecule topologies and parameters for a variety of molecular dynamics programmes like GROMACS, CHARMM and CNS. It is written in the Python programming language and was developed as a tool for interfacing with other Python based applications such as the CCPN software suite (for NMR data analysis) and ARIA (for structure calculations from NMR data). ACPYPE is open source code, under GNU GPL v3, and is available as a stand-alone application at http://www.ccpn.ac.uk/acpype and as a web portal application at http://webapps.ccpn.ac.uk/acpype. We verified the topologies generated by ACPYPE in three ways: by comparing with default AMBER topologies for standard amino acids; by generating and verifying topologies for a large set of ligands from the PDB; and by recalculating the structures for 5 protein-ligand complexes from the PDB. ACPYPE is a tool that simplifies the automatic generation of topology and parameters in different formats for different molecular mechanics programmes, including calculation of partial charges, while being object oriented for integration with other applications.

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.

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.

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.

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.

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.

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.

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)

ACPYPE - AnteChamber PYthon Parser interfacE

Directory of Open Access Journals (Sweden)

Sousa da Silva Alan W

2012-07-01

Full Text Available Abstract Background ACPYPE (or AnteChamber PYthon Parser interfacE is a wrapper script around the ANTECHAMBER software that simplifies the generation of small molecule topologies and parameters for a variety of molecular dynamics programmes like GROMACS, CHARMM and CNS. It is written in the Python programming language and was developed as a tool for interfacing with other Python based applications such as the CCPN software suite (for NMR data analysis and ARIA (for structure calculations from NMR data. ACPYPE is open source code, under GNU GPL v3, and is available as a stand-alone application at http://www.ccpn.ac.uk/acpype and as a web portal application at http://webapps.ccpn.ac.uk/acpype. Findings We verified the topologies generated by ACPYPE in three ways: by comparing with default AMBER topologies for standard amino acids; by generating and verifying topologies for a large set of ligands from the PDB; and by recalculating the structures for 5 protein–ligand complexes from the PDB. Conclusions ACPYPE is a tool that simplifies the automatic generation of topology and parameters in different formats for different molecular mechanics programmes, including calculation of partial charges, while being object oriented for integration with other applications.

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.

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...

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

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.

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.

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 ...

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.

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

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

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...

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....

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

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.

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.

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

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.

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.

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.

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.

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.

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

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.

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

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.

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...

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.

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.

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.

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...

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

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.

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...

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)

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.

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.

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.

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)

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

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.

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.

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)

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

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

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

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.

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)

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.

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.

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.

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

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.

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

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

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.

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.

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.

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)

Modelling biological invasions: Individual to population scales at interfaces

KAUST Repository

Belmonte-Beitia, J.

2013-10-01

Extracting the population level behaviour of biological systems from that of the individual is critical in understanding dynamics across multiple scales and thus has been the subject of numerous investigations. Here, the influence of spatial heterogeneity in such contexts is explored for interfaces with a separation of the length scales characterising the individual and the interface, a situation that can arise in applications involving cellular modelling. As an illustrative example, we consider cell movement between white and grey matter in the brain which may be relevant in considering the invasive dynamics of glioma. We show that while one can safely neglect intrinsic noise, at least when considering glioma cell invasion, profound differences in population behaviours emerge in the presence of interfaces with only subtle alterations in the dynamics at the individual level. Transport driven by local cell sensing generates predictions of cell accumulations along interfaces where cell motility changes. This behaviour is not predicted with the commonly used Fickian diffusion transport model, but can be extracted from preliminary observations of specific cell lines in recent, novel, cryo-imaging. Consequently, these findings suggest a need to consider the impact of individual behaviour, spatial heterogeneity and especially interfaces in experimental and modelling frameworks of cellular dynamics, for instance in the characterisation of glioma cell motility. © 2013 Elsevier Ltd.

Modelling biological invasions: Individual to population scales at interfaces

KAUST Repository

Belmonte-Beitia, J.; Woolley, T.E.; Scott, J.G.; Maini, P.K.; Gaffney, E.A.

2013-01-01

Extracting the population level behaviour of biological systems from that of the individual is critical in understanding dynamics across multiple scales and thus has been the subject of numerous investigations. Here, the influence of spatial heterogeneity in such contexts is explored for interfaces with a separation of the length scales characterising the individual and the interface, a situation that can arise in applications involving cellular modelling. As an illustrative example, we consider cell movement between white and grey matter in the brain which may be relevant in considering the invasive dynamics of glioma. We show that while one can safely neglect intrinsic noise, at least when considering glioma cell invasion, profound differences in population behaviours emerge in the presence of interfaces with only subtle alterations in the dynamics at the individual level. Transport driven by local cell sensing generates predictions of cell accumulations along interfaces where cell motility changes. This behaviour is not predicted with the commonly used Fickian diffusion transport model, but can be extracted from preliminary observations of specific cell lines in recent, novel, cryo-imaging. Consequently, these findings suggest a need to consider the impact of individual behaviour, spatial heterogeneity and especially interfaces in experimental and modelling frameworks of cellular dynamics, for instance in the characterisation of glioma cell motility. © 2013 Elsevier Ltd.

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

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

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°.

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.

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.

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)

Development of intelligent interface for simulation execution by module-based simulation system

International Nuclear Information System (INIS)

Yoshikawa, Hidekazu; Mizutani, Naoki; Shimoda, Hiroshi; Wakabayashi, Jiro

1988-01-01

An intelligent user support for the two phases of simulation execution was newly developed for Module-based Simulation System (MSS). The MSS has been in development as a flexible simulation environment to improve software productivity in complex, large-scale dynamic simulation of nuclear power plant. The AI programing by Smalltalk-80 was applied to materialize the two user-interface programs for (i) semantic diagnosis of the simulation program generated automatically by MSS, and (ii) consultation system by which user can set up consistent numerical input data files necessary for executing a MSS-generated program. Frame theory was utilized in those interface programs to represent the four knowledge bases, which are (i) usage information on module library in MSS and MSS-generated program, and (ii) expertise knowledge on nuclear power plant analysis such as material properties and reactor system configuration. Capabilities of those interface programs were confirmed by some example practice on LMFBR reactor dynamic calculation, and it was demonstrated that the knowledge-based systemization was effective to improve software work environment. (author)

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.

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.

Diffusion between evolving interfaces

International Nuclear Information System (INIS)

Juntunen, Janne; Merikoski, Juha

2010-01-01

Diffusion in an evolving environment is studied by continuous-time Monte Carlo simulations. Diffusion is modeled by continuous-time random walkers on a lattice, in a dynamic environment provided by bubbles between two one-dimensional interfaces driven symmetrically towards each other. For one-dimensional random walkers constrained by the interfaces, the bubble size distribution dominates diffusion. For two-dimensional random walkers, it is also controlled by the topography and dynamics of the interfaces. The results of the one-dimensional case are recovered in the limit where the interfaces are strongly driven. Even with simple hard-core repulsion between the interfaces and the particles, diffusion is found to depend strongly on the details of the dynamical rules of particles close to the interfaces.

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.

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...

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.

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.

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

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.

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.

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

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.

The strength of polyaxial locking interfaces of distal radius plates.

Science.gov (United States)

Hoffmeier, Konrad L; Hofmann, Gunther O; Mückley, Thomas

2009-10-01

Currently available polyaxial locking plates represent the consequent enhancement of fixed-angle, first-generation locking plates. In contrast to fixed-angle locking plates which are sufficiently investigated, the strength of the new polyaxial locking options has not yet been evaluated biomechanically. This study investigates the mechanical strength of single polyaxial interfaces of different volar radius plates. Single screw-plate interfaces of the implants Palmar 2.7 (Königsee Implantate und Instrumente zur Osteosynthese GmbH, Allendorf, Germany), VariAx (Stryker Leibinger GmbH & Co. KG, Freiburg, Germany) und Viper (Integra LifeSciences Corporation, Plainsboro, NJ, USA) were tested by cantilever bending. The strength of 0 degrees, 10 degrees and 20 degrees screw locking angle was obtained during static and dynamic loading. The Palmar 2.7 interfaces showed greater ultimate strength and fatigue strength than the interfaces of the other implants. The strength of the VariAx interfaces was about 60% of Palmar 2.7 in both, static and dynamic loading. No dynamic testing was applied to the Viper plate because of its low ultimate strength. By static loading, an increase in screw locking angle caused a reduction of strength for the Palmar 2.7 and Viper locking interfaces. No influence was observed for the VariAx locking interfaces. During dynamic loading; angulation had no influence on the locking strength of Palmar 2.7. However, reduction of locking strength with increasing screw angulation was observed for VariAx. The strength of the polyaxial locking interfaces differs remarkably between the examined implants. Depending on the implant an increase of the screw locking angle causes a reduction of ultimate or fatigue strength, but not in all cases a significant impact was observed.

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.

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.

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...

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.

Performance evaluation of microturbine generation system for microgrid applications

Energy Technology Data Exchange (ETDEWEB)

Salam, A.A.; Mohamed, A.; Hannan, M.A.; Shareef, H.; Wanik, M.Z.C. [Kebangsaan Malaysia Univ., Selangor (Malaysia). Dept. of Electrical, Electronic and Systems Engineering, Faculty of Engineering and Built Environment

2009-03-11

A control system for microturbine generation system (MGS) units in microgrid applications was presented. A dynamic model of the microturbine and power electronics interface systems was used to determine converter control strategies for distributed generation operation. Back-to-back converters were used to interface the microturbine-based distributed generation system to the grid. The controllers were used to regulate the output voltage value at the reference bus voltage and the frequency of the whole grid. Reference values were predetermined in the control scheme in order to obtain the desired value of voltage amplitude and frequency. An investigation of system dynamics was conducted using simulations in both grid-connected and islanded modes. Results of the simulations demonstrated the ability of the MGS to improve electricity grid reliability. The model can be used to accurately simulate MGS dynamic performance for both grid- and islanded modes of operation. 10 refs., 17 figs.

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

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°.

Technological Interfaces of the Brazilian Shipbuilding and Offshore Industry

Directory of Open Access Journals (Sweden)

Andre Cherubini Alves

2014-06-01

Full Text Available The recent challenges of the Brazilian naval and offshore industry have generated a unique opportunity for studies on technological innovation and economic development. This paper presents the recent developments and future prospects of this industry under the theoretical framework of ‘technological interfaces’. Technological interfaces are defined as the thread of knowledge and technology necessary for establishing a transaction between two or more agents. It is both a theoretical construct and a tool for better understanding industrial coherence and dynamics. The development project of ship and platform construction in Brazil, unveils a potential dynamic similar to large national projects, such as the U.S. space project in the 50s. By establishing scientific parameters of analysis for the study, it is possible to generate a broader diagnosis of the technological interface matrix of the industry, but mainly it is possible to map the framework of operational gaps and the needs for technical-scientific development.

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

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

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/ .

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.

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.

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.

Lectures on random interfaces

CERN Document Server

Funaki, Tadahisa

2016-01-01

Interfaces are created to separate two distinct phases in a situation in which phase coexistence occurs. This book discusses randomly fluctuating interfaces in several different settings and from several points of view: discrete/continuum, microscopic/macroscopic, and static/dynamic theories. The following four topics in particular are dealt with in the book. Assuming that the interface is represented as a height function measured from a fixed-reference discretized hyperplane, the system is governed by the Hamiltonian of gradient of the height functions. This is a kind of effective interface model called ∇φ-interface model. The scaling limits are studied for Gaussian (or non-Gaussian) random fields with a pinning effect under a situation in which the rate functional of the corresponding large deviation principle has non-unique minimizers. Young diagrams determine decreasing interfaces, and their dynamics are introduced. The large-scale behavior of such dynamics is studied from the points of view of the hyd...

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°

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°.

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)

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.

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

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...

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)

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.)

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.

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.

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.

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.

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

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.

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.

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.

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).

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

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.

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

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.

Mathematical Model and Stability Analysis of Inverter-Based Distributed Generator

Directory of Open Access Journals (Sweden)

Alireza Khadem Abbasi

2013-01-01

Full Text Available This paper presents a mathematical (small-signal model of an electronically interfaced distributed generator (DG by considering the effect of voltage and frequency variations of the prime source. Dynamic equations are found by linearization about an operating point. In this study, the dynamic of DC part of the interface is included in the model. The stability analysis shows with proper selection of system parameters; the system is stable during steady-state and dynamic situations, and oscillatory modes are well damped. The proposed model is useful to study stability analysis of a standalone DG or a Microgrid.

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.

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.

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.

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.

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.

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...

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.

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.

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

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.

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.

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)

Freezing hot electrons. Electron transfer and solvation dynamics at D{sub 2}O and NH{sub 3}-metal interfaces

Energy Technology Data Exchange (ETDEWEB)

Staehler, A.J.

2007-05-15

The present work investigates the electron transfer and solvation dynamics at the D{sub 2}O/Cu(111), D{sub 2}O/Ru(001), and NH{sub 3}/Cu(111) interfaces using femtosecond time-resolved two-photon photoelectron spectroscopy. Within this framework, the influence of the substrate, adsorbate structure and morphology, solvation site, coverage, temperature, and solvent on the electron dynamics are studied, yielding microscopic insight into the underlying fundamental processes. Transitions between different regimes of ET, substrate-dominated, barrier-determined, strong, and weak coupling are observed by systematic variation of the interfacial properties and development of empirical model descriptions. It is shown that the fundamental steps of the interfacial electron dynamics are similar for all investigated systems: Metal electrons are photoexcited to unoccupied metal states and transferred into the adlayer via the adsorbate's conduction band. The electrons localize at favorable sites and are stabilized by reorientations of the surrounding polar solvent molecules. Concurrently, they decay back two the metal substrate, as it offers a continuum of unoccupied states. However, the detailed characteristics vary for the different investigated interfaces: For amorphous ice-metal interfaces, the electron transfer is initially, right after photoinjection, dominated by the substrate's electronic surface band structure. With increasing solvation, a transient barrier evolves at the interface that increasingly screens the electrons from the substrate. Tunneling through this barrier becomes the rate-limiting step for ET. The competition of electron decay and solvation leads to lifetimes of the solvated electrons in the order of 100 fs. Furthermore, it is shown that the electrons bind in the bulk of the ice layers, but on the edges of adsorbed D{sub 2}O clusters and that the ice morphology strongly influences the electron dynamics. For the amorphous NH{sub 3}/Cu(111

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

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.

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

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.

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

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.

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...

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...

Friction interface mechanics and self-induced vibrations

OpenAIRE

Wernitz, Boris Alexander

2013-01-01

Vibrations in braking systems have been studied since the beginning of the last century and despite several insights, still many phenomena, particularly in the area of friction induced vibrations, are not fully understood. The objective of the actual study was the identification of the complex dynamics in the friction interface of a dry friction brake system. In this context, particular consideration was given to the generation of instabilities and brake squeal. In work presently being ...

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.

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.

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity

Science.gov (United States)

2018-01-01

The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138

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.

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

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.

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

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.

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

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...

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.

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

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.

Characterizing water-metal interfaces and machine learning potential energy surfaces

Science.gov (United States)

Ryczko, Kevin

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

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

COSINE software development based on code generation technology

International Nuclear Information System (INIS)

Ren Hao; Mo Wentao; Liu Shuo; Zhao Guang

2013-01-01

The code generation technology can significantly improve the quality and productivity of software development and reduce software development risk. At present, the code generator is usually based on UML model-driven technology, which can not satisfy the development demand of nuclear power calculation software. The feature of scientific computing program was analyzed and the FORTRAN code generator (FCG) based on C# was developed in this paper. FCG can generate module variable definition FORTRAN code automatically according to input metadata. FCG also can generate memory allocation interface for dynamic variables as well as data access interface. FCG was applied to the core and system integrated engine for design and analysis (COSINE) software development. The result shows that FCG can greatly improve the development efficiency of nuclear power calculation software, and reduce the defect rate of software development. (authors)

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.

Transport processes at fluidic interfaces

CERN Document Server

Reusken, Arnold

2017-01-01

There are several physico-chemical processes that determine the behavior of multiphase fluid systems – e.g., the fluid dynamics in the different phases and the dynamics of the interface(s), mass transport between the fluids, adsorption effects at the interface, and transport of surfactants on the interface – and result in heterogeneous interface properties. In general, these processes are strongly coupled and local properties of the interface play a crucial role. A thorough understanding of the behavior of such complex flow problems must be based on physically sound mathematical models, which especially account for the local processes at the interface. This book presents recent findings on the rigorous derivation and mathematical analysis of such models and on the development of numerical methods for direct numerical simulations. Validation results are based on specifically designed experiments using high-resolution experimental techniques. A special feature of this book is its focus on an interdisciplina...

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.

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.

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.

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

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)

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.

Explicit symplectic algorithms based on generating functions for charged particle dynamics

Science.gov (United States)

Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

2016-07-01

Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H (x ,p ) =pif (x ) or H (x ,p ) =xig (p ) . Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

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)

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

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.

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 ...

Garbage collector interface

OpenAIRE

Ive, Anders; Blomdell, Anders; Ekman, Torbjörn; Henriksson, Roger; Nilsson, Anders; Nilsson, Klas; Robertz, Sven

2002-01-01

The purpose of the presented garbage collector interface is to provide a universal interface for many different implementations of garbage collectors. This is to simplify the integration and exchange of garbage collectors, but also to support incremental, non-conservative, and thread safe implementations. Due to the complexity of the interface, it is aimed at code generators and preprocessors. Experiences from ongoing implementations indicate that the garbage collector interface successfully ...

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.

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

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)

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

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.

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

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.

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…

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...

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.

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.

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 .

200 Area TEDF interface control document

Energy Technology Data Exchange (ETDEWEB)

Brown, M.J.; Hildebrand, R.A.

1994-11-15

Because the TEDF does not have any treatment or retention capacity, strict control at the generator interface is essential to operate the TEDF in compliance with good engineering practices, Hanford site requirements, and the 216 Discharge Permit. The information in the Interface Control Document (ICD) forms the basis of understanding between all parties involved in the TEDF; DOE, WHC, and the generating facilities. The ICD defines the controlling document hierarchy; LEF, and generator responsibilities; monitoring and sampling requirements; and specifies the TEDF/Generator Interface points.

200 Area TEDF interface control document

International Nuclear Information System (INIS)

Brown, M.J.; Hildebrand, R.A.

1994-01-01

Because the TEDF does not have any treatment or retention capacity, strict control at the generator interface is essential to operate the TEDF in compliance with good engineering practices, Hanford site requirements, and the 216 Discharge Permit. The information in the Interface Control Document (ICD) forms the basis of understanding between all parties involved in the TEDF; DOE, WHC, and the generating facilities. The ICD defines the controlling document hierarchy; LEF, and generator responsibilities; monitoring and sampling requirements; and specifies the TEDF/Generator Interface points

Inertia effects on bubble generation in thin T-junction microchannel

Science.gov (United States)

Sugiyama, Kazuyasu; Okubo, Hidehiko; Nabeshima, Seigo; Watamura, Tomoaki

2016-11-01

A numerical study on gas-liquid interface dynamics of bubble generation in a thin microchannel with a squeezed T-junction is performed. In consideration of liquid inertia, the basic equations consist of the Laplace law and the two-dimensional Euler-Darcy equation under the assumption of Hele-Shaw's flow owing to a large width-to-thickness aspect ratio of the channel cross-section. The velocity potential and the interface motion are numerically predicted by means of a boundary element method. The simulated results reasonably capture the experimentally observed behaviors that the interface pinches off at the channel junction and then a bubble forms. For a fixed liquid velocity, the generated bubble is likely to be smaller with decreasing the gas pressure, but the bubble is no longer generated at the gas pressure below a threshold. The bubble size minimized at the generation limit is arranged using the capillary, Reynolds and Weber numbers, and the results imply the significance of the liquid inertia in the bubble generation process in spite of the micrometer-scale phenomena.

Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field.

Science.gov (United States)

Radosinski, Lukasz; Labus, Karolina

2017-10-05

Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCFF, and the newly developed INTERFACE, as applied to this system. In particular, we show that an INTERFACE force field provides a possibility of composing a reliable atomistic model to reproduce density change of PVA matrix in a narrow temperature range (298-348 K) and calculate a thermal expansion coefficient with reasonable accuracy. Thus, the INTERFACE force field may be used to predict mechanical properties of the PVA system, being a scaffold for hydrogels, with much greater accuracy than latter approaches. Graphical abstract Molecular Dynamics and Monte Carlo studies indicate that it is possible to predict properties of the PVA in narrow temperature range by using the INTERFACE force field.

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.

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

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.

User interface support

Science.gov (United States)

Lewis, Clayton; Wilde, Nick

1989-01-01

Space construction will require heavy investment in the development of a wide variety of user interfaces for the computer-based tools that will be involved at every stage of construction operations. Using today's technology, user interface development is very expensive for two reasons: (1) specialized and scarce programming skills are required to implement the necessary graphical representations and complex control regimes for high-quality interfaces; (2) iteration on prototypes is required to meet user and task requirements, since these are difficult to anticipate with current (and foreseeable) design knowledge. We are attacking this problem by building a user interface development tool based on extensions to the spreadsheet model of computation. The tool provides high-level support for graphical user interfaces and permits dynamic modification of interfaces, without requiring conventional programming concepts and skills.

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

Simulation-based man-machine interface evaluation for plant maintenance facilities

International Nuclear Information System (INIS)

Nakagawa, Takashi; Kitamura, Masashi; Nakatani, Yoshio; Umeda, Yoshikazu

1998-01-01

Although a lot of human errors has occurred in the maintenance of power plants, systematic approaches to the reduction of human error are not sufficient compared with those applied to operations. The authors propose a new method of evaluating and analyzing human interface design from the viewpoint of human error reduction, and have implemented the method on the DIAS system. This system consists of maintenance personnel and equipment interface simulators, and it generates a dynamic interaction between humans and the working environment. The DIAS system can calculate the human error rate and their weighted calculations according to dangerousness, the influence on the equipment, and the influence on the plant of each task by THERP, and can carry out the dynamic analysis of the panel selection error index if there is similar equipment in the neighborhood, the working time, the distance of movement, and the distance of eye movement. The authors applied this system to evaluate the interface design of actual Transformer Protection Relay Panels and their layout in a room in a nuclear power plant. Our customer accepted our evaluation and proposals modifying the panel design. (author)

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.

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.

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

Effects of Force Fields on Interface Dynamics, in view of Two-Phase Heat Transfer Enhancement and Phase Management for Space Applications

Science.gov (United States)

Di Marco, P.; Saccone, G.

2017-11-01

On earth, gravity barely influences the dynamics of interfaces. For what concerns bubbles, buoyancy governs the dynamics of boiling mechanism and thus affects boiling heat transfer capacity. While, for droplets, the coupled effects of wettability and gravity affects interface exchanges. In space, in the lack of gravity, rules are changed and new phenomena come into play. The present work is aimed to study the effects of electric field on the shape and behaviour of bubbles and droplets in order to understand how to handle microgravity applications; in particular, the replacement of gravity with electric field and their coupled effects are evaluated. The experiments spread over different setups, gravity conditions, working fluids, interface conditions. Droplets and bubbles have been analysed with and without electric field, with and without (adiabatic) heat and mass transfer across the interface. Furthermore, the results of the 4 ESA Parabolic Flight Campaigns (PFC 58, 60, 64 & 66), for adiabatic bubbles, adiabatic droplets and evaporating droplets, will be summarized, discussed, and compared with the ground tests.

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.

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.

A standard format and a graphical user interface for spin system specification.

Science.gov (United States)

Biternas, A G; Charnock, G T P; Kuprov, Ilya

2014-03-01

We introduce a simple and general XML format for spin system description that is the result of extensive consultations within Magnetic Resonance community and unifies under one roof all major existing spin interaction specification conventions. The format is human-readable, easy to edit and easy to parse using standard XML libraries. We also describe a graphical user interface that was designed to facilitate construction and visualization of complicated spin systems. The interface is capable of generating input files for several popular spin dynamics simulation packages. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

[?]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

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.

Complex Interfaces Under Change

DEFF Research Database (Denmark)

Rosbjerg, Dan

The hydrosphere is dynamic across the major compartments of the Earth system: the atmosphere, the oceans and seas, the land surface water, and the groundwater within the strata below the two last compartments. The global geography of the hydrosphere essentially depends on thermodynamic and mechan...... these interfaces and interfaced compartments and processes. Climate, sea-level, oceanographic currents and hydrological processes are all affected, while anthropogenic changes are often intense in the geographic settings corresponding to such interfaces....... and mechanical processes that develop within this structure. Water-related processes at the interfaces between the compartments are complex, depending both on the interface itself, and on the characteristics of the interfaced compartments. Various aspects of global change directly or indirectly impact...

Dynamic model of Stirling engine crank mechanism with connected electric generator

Directory of Open Access Journals (Sweden)

Vlach R.

2009-06-01

Full Text Available This paper treats of a numerical dynamic model of Stirling engine crank mechanism. The model is included in the complex model of combined heat and power unit. The unit is composed of the Stirling engine and of attached three-phase synchronous generator. This generator should start the Stirling engine in motor mode as well. It is necessary to combine the crank shaft dynamic model and the complete thermal model of Stirling engine for simulations and analyses of engine run. Our aim is to create a dynamics model which takes into account the parameters of crankshaft, piston rods, pistons, and attached generator. For unit working, the electro-mechanical behaviour of generator is also important. That is why we experimentally verified the parameters of generator. The measured characteristics are used in a complex model of heat and power unit. Moreover, it is also possible to determine the Stirling engine torque by the help of these electro-mechanical characteristics. These values can be used e. g. for determination of optimal engine working point or for unit control.

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

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.

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...

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)

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

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.

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.

Dynamic Mesh Adaptation for Front Evolution Using Discontinuous Galerkin Based Weighted Condition Number Mesh Relaxation

Energy Technology Data Exchange (ETDEWEB)

Greene, Patrick T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Schofield, Samuel P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Nourgaliev, Robert [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2016-06-21

A new mesh smoothing method designed to cluster mesh cells near a dynamically evolving interface is presented. The method is based on weighted condition number mesh relaxation with the weight function being computed from a level set representation of the interface. The weight function is expressed as a Taylor series based discontinuous Galerkin projection, which makes the computation of the derivatives of the weight function needed during the condition number optimization process a trivial matter. For cases when a level set is not available, a fast method for generating a low-order level set from discrete cell-centered elds, such as a volume fraction or index function, is provided. Results show that the low-order level set works equally well for the weight function as the actual level set. Meshes generated for a number of interface geometries are presented, including cases with multiple level sets. Dynamic cases for moving interfaces are presented to demonstrate the method's potential usefulness to arbitrary Lagrangian Eulerian (ALE) methods.

Modeling Europa's Ice-Ocean Interface

Science.gov (United States)

Elsenousy, A.; Vance, S.; Bills, B. G.

2014-12-01

This work focuses on modeling the ice-ocean interface on Jupiter's Moon (Europa); mainly from the standpoint of heat and salt transfer relationship with emphasis on the basal ice growth rate and its implications to Europa's tidal response. Modeling the heat and salt flux at Europa's ice/ocean interface is necessary to understand the dynamics of Europa's ocean and its interaction with the upper ice shell as well as the history of active turbulence at this area. To achieve this goal, we used McPhee et al., 2008 parameterizations on Earth's ice/ocean interface that was developed to meet Europa's ocean dynamics. We varied one parameter at a time to test its influence on both; "h" the basal ice growth rate and on "R" the double diffusion tendency strength. The double diffusion tendency "R" was calculated as the ratio between the interface heat exchange coefficient αh to the interface salt exchange coefficient αs. Our preliminary results showed a strong double diffusion tendency R ~200 at Europa's ice-ocean interface for plausible changes in the heat flux due to onset or elimination of a hydrothermal activity, suggesting supercooling and a strong tendency for forming frazil ice.

High-bandwidth memory interface

CERN Document Server

Kim, Chulwoo; Song, Junyoung

2014-01-01

This book provides an overview of recent advances in memory interface design at both the architecture and circuit levels. Coverage includes signal integrity and testing, TSV interface, high-speed serial interface including equalization, ODT, pre-emphasis, wide I/O interface including crosstalk, skew cancellation, and clock generation and distribution. Trends for further bandwidth enhancement are also covered.   • Enables readers with minimal background in memory design to understand the basics of high-bandwidth memory interface design; • Presents state-of-the-art techniques for memory interface design; • Covers memory interface design at both the circuit level and system architecture level.

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.)

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.

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.

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.

Interface-Induced Phenomena in Magnetism.

Science.gov (United States)

Hellman, Frances; Hoffmann, Axel; Tserkovnyak, Yaroslav; Beach, Geoffrey S D; Fullerton, Eric E; Leighton, Chris; MacDonald, Allan H; Ralph, Daniel C; Arena, Dario A; Dürr, Hermann A; Fischer, Peter; Grollier, Julie; Heremans, Joseph P; Jungwirth, Tomas; Kimel, Alexey V; Koopmans, Bert; Krivorotov, Ilya N; May, Steven J; Petford-Long, Amanda K; Rondinelli, James M; Samarth, Nitin; Schuller, Ivan K; Slavin, Andrei N; Stiles, Mark D; Tchernyshyov, Oleg; Thiaville, André; Zink, Barry L

2017-01-01

This article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially-driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on recent progress, identifying the most exciting new scientific results and pointing to promising future research directions. It starts with an introduction and overview of how basic magnetic properties are affected by interfaces, then turns to a discussion of charge and spin transport through and near interfaces and how these can be used to control the properties of the magnetic layer. Important concepts include spin accumulation, spin currents, spin transfer torque, and spin pumping. An overview is provided to the current state of knowledge and existing review literature on interfacial effects such as exchange bias, exchange spring magnets, spin Hall effect, oxide heterostructures, and topological insulators. The article highlights recent discoveries of interface-induced magnetism and non-collinear spin textures, non-linear dynamics including spin torque transfer and magnetization reversal induced by interfaces, and interfacial effects in ultrafast magnetization processes.

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

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

Interface colloidal robotic manipulator

Science.gov (United States)

Aronson, Igor; Snezhko, Oleksiy

2015-08-04

A magnetic colloidal system confined at the interface between two immiscible liquids and energized by an alternating magnetic field dynamically self-assembles into localized asters and arrays of asters. The colloidal system exhibits locomotion and shape change. By controlling a small external magnetic field applied parallel to the interface, structures can capture, transport, and position target particles.

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.

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.

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

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.

Theory of dynamics in long pulse helical plasmas

International Nuclear Information System (INIS)

Itoh, K.; Sanuki, H.; Toda, S.; Yokoyama, M.; Itoh, S.-I.; Yagi, M.; Fukuyama, A.

2001-01-01

Self-organized dynamics of toroidal helical plasma, which is induced by the nonlinear transport property, is discussed. Neoclassical ripple diffusion is a dominant mechanism that drives the radial electric field. The bifurcation nature of the electric field generation gives rise to the electric field domain interface, across which the electric field changes strongly. This domain interface is an origin of internal transport barrier in helical systems. This nonlinearity gives rise to the self-organized oscillations; the electric field pulsation is one of the examples. Based on the model of density limit, in which the competition between the transport loss and radiation loss is analyzed, dynamics near the density limit of helical systems is also discussed. (author)

Dynamic mesh adaptation for front evolution using discontinuous Galerkin based weighted condition number relaxation

International Nuclear Information System (INIS)

Greene, Patrick T.; Schofield, Samuel P.; Nourgaliev, Robert

2017-01-01

A new mesh smoothing method designed to cluster cells near a dynamically evolving interface is presented. The method is based on weighted condition number mesh relaxation with the weight function computed from a level set representation of the interface. The weight function is expressed as a Taylor series based discontinuous Galerkin projection, which makes the computation of the derivatives of the weight function needed during the condition number optimization process a trivial matter. For cases when a level set is not available, a fast method for generating a low-order level set from discrete cell-centered fields, such as a volume fraction or index function, is provided. Results show that the low-order level set works equally well as the actual level set for mesh smoothing. Meshes generated for a number of interface geometries are presented, including cases with multiple level sets. Lastly, dynamic cases with moving interfaces show the new method is capable of maintaining a desired resolution near the interface with an acceptable number of relaxation iterations per time step, which demonstrates the method's potential to be used as a mesh relaxer for arbitrary Lagrangian Eulerian (ALE) methods.

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.

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.

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).

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.

Dual-nozzle microfluidic droplet generator

Science.gov (United States)

Choi, Ji Wook; Lee, Jong Min; Kim, Tae Hyun; Ha, Jang Ho; Ahrberg, Christian D.; Chung, Bong Geun

2018-05-01

The droplet-generating microfluidics has become an important technique for a variety of applications ranging from single cell analysis to nanoparticle synthesis. Although there are a large number of methods for generating and experimenting with droplets on microfluidic devices, the dispensing of droplets from these microfluidic devices is a challenge due to aggregation and merging of droplets at the interface of microfluidic devices. Here, we present a microfluidic dual-nozzle device for the generation and dispensing of uniform-sized droplets. The first nozzle of the microfluidic device is used for the generation of the droplets, while the second nozzle can accelerate the droplets and increase the spacing between them, allowing for facile dispensing of droplets. Computational fluid dynamic simulations were conducted to optimize the design parameters of the microfluidic device.

Modeling soft interface dominated systems

NARCIS (Netherlands)

Lamorgese, A.; Mauri, R.; Sagis, L.M.C.

2017-01-01

The two main continuum frameworks used for modeling the dynamics of soft multiphase systems are the Gibbs dividing surface model, and the diffuse interface model. In the former the interface is modeled as a two dimensional surface, and excess properties such as a surface density, or surface energy

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.

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.

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.

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...

Dynamics of bubble collapse under vessel confinement in 2D hydrodynamic experiments

Science.gov (United States)

Shpuntova, Galina; Austin, Joanna

2013-11-01

One trauma mechanism in biomedical treatment techniques based on the application of cumulative pressure pulses generated either externally (as in shock-wave lithotripsy) or internally (by laser-induced plasma) is the collapse of voids. However, prediction of void-collapse driven tissue damage is a challenging problem, involving complex and dynamic thermomechanical processes in a heterogeneous material. We carry out a series of model experiments to investigate the hydrodynamic processes of voids collapsing under dynamic loading in configurations designed to model cavitation with vessel confinement. The baseline case of void collapse near a single interface is also examined. Thin sheets of tissue-surrogate polymer materials with varying acoustic impedance are used to create one or two parallel material interfaces near the void. Shadowgraph photography and two-color, single-frame particle image velocimetry quantify bubble collapse dynamics including jetting, interface dynamics and penetration, and the response of the surrounding material. Research supported by NSF Award #0954769, ``CAREER: Dynamics and damage of void collapse in biological materials under stress wave loading.''

A graphical user-interface control system at SRRC

International Nuclear Information System (INIS)

Chen, J.S.; Wang, C.J.; Chen, S.J.; Jan, G.J.

1993-01-01

A graphical user interface control system of 1.3 GeV synchrotron radiation light source was designed and implemented for the beam transport line (BTL) and storage ring (SR). A modern control technique has been used to implement and control the third generation synchrotron light source. Two level computer hardware configuration, that includes process and console computers as a top level and VME based intelligent local controller as a bottom level, was setup and tested. Both level computers are linked by high speed Ethernet data communication network. A database includes static and dynamic databases as well as access routines were developed. In order to commission and operate the machine friendly, the graphical man machine interface was designed and coded. The graphical user interface (GUI) software was installed on VAX workstations for the BTL and SR at the Synchrotron Radiation Research Center (SRRC). The over all performance has been evaluated at 10Hz update rate. The results showed that the graphical operator interface control system is versatile system and can be implemented into the control system of the accelerator. It will provide the tool to control and monitor the equipments of the radiation light source especially for machine commissioning and operation

NOD1CARD Might Be Using Multiple Interfaces for RIP2-Mediated CARD-CARD Interaction: Insights from Molecular Dynamics Simulation.

Directory of Open Access Journals (Sweden)

Jitendra Maharana

Full Text Available The nucleotide-binding and oligomerization domain (NOD-containing protein 1 (NOD1 plays the pivotal role in host-pathogen interface of innate immunity and triggers immune signalling pathways for the maturation and release of pro-inflammatory cytokines. Upon the recognition of iE-DAP, NOD1 self-oligomerizes in an ATP-dependent fashion and interacts with adaptor molecule receptor-interacting protein 2 (RIP2 for the propagation of innate immune signalling and initiation of pro-inflammatory immune responses. This interaction (mediated by NOD1 and RIP2 helps in transmitting the downstream signals for the activation of NF-κB signalling pathway, and has been arbitrated by respective caspase-recruitment domains (CARDs. The so-called CARD-CARD interaction still remained contradictory due to inconsistent results. Henceforth, to understand the mode and the nature of the interaction, structural bioinformatics approaches were employed. MD simulation of modelled 1:1 heterodimeric complexes revealed that the type-Ia interface of NOD1CARD and the type-Ib interface of RIP2CARD might be the suitable interfaces for the said interaction. Moreover, we perceived three dynamically stable heterotrimeric complexes with an NOD1:RIP2 ratio of 1:2 (two numbers and 2:1. Out of which, in the first trimeric complex, a type-I NOD1-RIP2 heterodimer was found interacting with an RIP2CARD using their type-IIa and IIIa interfaces. However, in the second and third heterotrimer, we observed type-I homodimers of NOD1 and RIP2 CARDs were interacting individually with RIP2CARD and NOD1CARD (in type-II and type-III interface, respectively. Overall, this study provides structural and dynamic insights into the NOD1-RIP2 oligomer formation, which will be crucial in understanding the molecular basis of NOD1-mediated CARD-CARD interaction in higher and lower eukaryotes.

Versatile robotic interface to evaluate, enable and train locomotion and balance after neuromotor disorders.

Science.gov (United States)

Dominici, Nadia; Keller, Urs; Vallery, Heike; Friedli, Lucia; van den Brand, Rubia; Starkey, Michelle L; Musienko, Pavel; Riener, Robert; Courtine, Grégoire

2012-07-01

Central nervous system (CNS) disorders distinctly impair locomotor pattern generation and balance, but technical limitations prevent independent assessment and rehabilitation of these subfunctions. Here we introduce a versatile robotic interface to evaluate, enable and train pattern generation and balance independently during natural walking behaviors in rats. In evaluation mode, the robotic interface affords detailed assessments of pattern generation and dynamic equilibrium after spinal cord injury (SCI) and stroke. In enabling mode,the robot acts as a propulsive or postural neuroprosthesis that instantly promotes unexpected locomotor capacities including overground walking after complete SCI, stair climbing following partial SCI and precise paw placement shortly after stroke. In training mode, robot-enabled rehabilitation, epidural electrical stimulation and monoamine agonists reestablish weight-supported locomotion, coordinated steering and balance in rats with a paralyzing SCI. This new robotic technology and associated concepts have broad implications for both assessing and restoring motor functions after CNS disorders, both in animals and in humans.

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.

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.

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

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.

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

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.

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...

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 ...

Extended-Term Dynamic Simulations with High Penetrations of Photovoltaic 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); Donnelly, Matt [Montana Tech., Butte, MT (United States); Sanchez-Gasca, Juan [GE Energy, Schenectady, NY (United States)

2016-01-01

The uncontrolled intermittent availability of renewable energy sources makes integration of such devices into today's grid a challenge. Thus, it is imperative that dynamic simulation tools used to analyze power system performance are able to support systems with high amounts of photovoltaic (PV) generation. Additionally, simulation durations expanding beyond minutes into hours must be supported. This report aims to identify the path forward for dynamic simulation tools to accom- modate 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 po- tential problems. We present a study of fixed time step, explicit numerical integration schemes that may be more suitable for these goals, based on identified requirements for simulating high PV penetration systems. We also present the alternative of variable time step integration. To help determine the characteristics of systems with high PV generation, we performed small signal sta- bility studies and time domain simulations of two representative systems. Along with feedback from stakeholders and vendors, we identify the current gaps in power system modeling including fast and slow dynamics and propose a new simulation framework to improve our ability to model and simulate longer-term dynamics.

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. 

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.

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.

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.

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)

Dynamic fracture and hot-spot modeling in energetic composites

Science.gov (United States)

Grilli, Nicolò; Duarte, Camilo A.; Koslowski, Marisol

2018-02-01

Defects such as cracks, pores, and particle-matrix interface debonding affect the sensitivity of energetic materials by reducing the time-to-ignition and the threshold pressure to initiate an explosion. Frictional sliding of preexisting cracks is considered to be one of the most important causes of localized heating. Therefore, understanding the dynamic fracture of crystalline energetic materials is of extreme importance to assess the reliability and safety of polymer-bonded explosives. Phase field damage model simulations, based on the regularization of the crack surface as a diffuse delta function, are used to describe crack propagation in cyclotetramethylene-tetranitramine crystals embedded in a Sylgard matrix. A thermal transport model that includes heat generation by friction at crack interfaces is coupled to the solution of crack propagation. 2D and 3D dynamic compression simulations are performed with different boundary velocities and initial distributions of cracks and interface defects to understand their effect on crack propagation and heat generation. It is found that, at an impact velocity of 400 m/s, localized damage at the particle-binder interface is of key importance and that the sample reaches temperatures high enough to create a hot-spot that will lead to ignition. At an impact velocity of 10 m/s, preexisting cracks advanced inside the particle, but the increase of temperature will not cause ignition.

Concepts of analytical user interface evaluation method for continuous work in NPP main control room

International Nuclear Information System (INIS)

Lee, S. J.; Heo, G. Y.; Jang, S. H.

2003-01-01

This paper describes a conceptual study of analytical evaluation method for computer-based user interface in the main control room of advanced nuclear power plant. User interfaces can classify them into two groups as static interface and dynamic interface. Existing evaluation and design methods of user interface have been mainly performed for the static user interface. But, it is useful for the dynamic user interface to control the complex system, and proper evaluation method for this is seldom. Therefore an evaluation method for dynamic user interface is proper for continuous works by standards of the load of cognition and the similarity of an interface

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...

Improved adaptive input voltage control of a solar array interfacing current mode controlled boost power stage

International Nuclear Information System (INIS)

Sitbon, Moshe; Schacham, Shmuel; Suntio, Teuvo; Kuperman, Alon

2015-01-01

Highlights: • Photovoltaic generator dynamic resistance online estimation method is proposed. • Control method allowing to achieve nominal performance at all time is presented. • The method is suitable for any type of photovoltaic system. - Abstract: Nonlinear characteristics of photovoltaic generators were recently shown to significantly influence the dynamics of interfacing power stages. Moreover, since the dynamic resistance of photovoltaic generators is both operating point and environmental variables dependent, the combined dynamics exhibits these dependencies as well, burdening control challenge. Typically, linear time invariant input voltage loop controllers (e.g. Proportional-Integrative-Derivative) are utilized in photovoltaic applications, designed according to nominal operating conditions. Nevertheless, since actual dynamics is seldom nominal, closed loop performance of such systems varies as well. In this paper, adaptive control method is proposed, allowing to estimate photovoltaic generator resistance online and utilize it to modify the controller parameters such that closed loop performance remains nominal throughout the whole operation range. Unlike previously proposed method, utilizing double-grid-frequency component for estimation purposes and suffering from various drawbacks such as operation point dependence and applicability to single-phase grid connected systems only, the proposed method is based on harmonic current injection and is independent on operating point and system topology

Comparative methods to assess harmonic response of nonlinear piezoelectric energy harvesters interfaced with AC and DC circuits

Science.gov (United States)

Lan, Chunbo; Tang, Lihua; Harne, Ryan L.

2018-05-01

Nonlinear piezoelectric energy harvester (PEH) has been widely investigated during the past few years. Among the majority of these researches, a pure resistive load is used to evaluate power output. To power conventional electronics in practical application, the alternating current (AC) generated by nonlinear PEH needs to be transformed into a direct current (DC) and rectifying circuits are required to interface the device and electronic load. This paper aims at exploring the critical influences of AC and DC interface circuits on nonlinear PEH. As a representative nonlinear PEH, we fabricate and evaluate a monostable PEH in terms of generated power and useful operating bandwidth when it is connected to AC and DC interface circuits. Firstly, the harmonic balance analysis and equivalent circuit representation method are utilized to tackle the modeling of nonlinear energy harvesters connected to AC and DC interface circuits. The performances of the monostable PEH connected to these interface circuits are then analyzed and compared, focusing on the influences of the varying load, excitation and electromechanical coupling strength on the nonlinear dynamics, bandwidth and harvested power. Subsequently, the behaviors of the monostable PEH with AC and DC interface circuits are verified by experiment. Results indicate that both AC and DC interface circuits have a peculiar influence on the power peak shifting and operational bandwidth of the monostable PEH, which is quite different from that on the linear PEH.

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.

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.

Design and Construction of Strain Gauge Interface Pressure ...

African Journals Online (AJOL)

Design and Construction of Strain Gauge Interface Pressure Transducer for Measurement of Static and Dynamic Interface Pressure Applied by Pressure Garments and its Relationship to Deep Vein Thrombosis.

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

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...

Theory of bulk and interface constant phase elements in electrode- electrolyte systems

International Nuclear Information System (INIS)

Liu, S.H.

1991-01-01

This paper summarizes the progress gained in the last few years in our understanding of bulk and interface constant-phase-angle (CPA) behavior in electrode-electrolyte systems. It is now fairly well established that the interface constant-phase element originates from the fractal nature of the interface. The complex geometry gives rise to a fractal distribution of parallel current paths, and the competition between these paths results in the fractional power law behavior of the impedance across the interface. On the other hand, the early hope of relating the CPA exponent to the fractal dimension of the interface has been shown to be unattainable. Our understanding of the bulk CPA behavior, which is most prevalent in solid electrolytes, is only tentative. It is illustrated using a simple model that, under nonlinear dynamical laws that govern the flow of ions in the electrolyte, a current in the solid can generate a fractal distribution of vacancies which tend to impede the flow. The current is forced to negotiate a complex path through the solid, and the resulting fluctuation in path length and flow rate could be a source of the CPA behavior. 32 refs., 18 figs

Kinetics of protein unfolding at interfaces

International Nuclear Information System (INIS)

Yano, Yohko F

2012-01-01

The conformation of protein molecules is determined by a balance of various forces, including van der Waals attraction, electrostatic interaction, hydrogen bonding, and conformational entropy. When protein molecules encounter an interface, they are often adsorbed on the interface. The conformation of an adsorbed protein molecule strongly depends on the interaction between the protein and the interface. Recent time-resolved investigations have revealed that protein conformation changes during the adsorption process due to the protein-protein interaction increasing with increasing interface coverage. External conditions also affect the protein conformation. This review considers recent dynamic observations of protein adsorption at various interfaces and their implications for the kinetics of protein unfolding at interfaces. (topical review)

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.

Models of charge pair generation in organic solar cells.

Science.gov (United States)

Few, Sheridan; Frost, Jarvist M; Nelson, Jenny

2015-01-28

Efficient charge pair generation is observed in many organic photovoltaic (OPV) heterojunctions, despite nominal electron-hole binding energies which greatly exceed the average thermal energy. Empirically, the efficiency of this process appears to be related to the choice of donor and acceptor materials, the resulting sequence of excited state energy levels and the structure of the interface. In order to establish a suitable physical model for the process, a range of different theoretical studies have addressed the nature and energies of the interfacial states, the energetic profile close to the heterojunction and the dynamics of excited state transitions. In this paper, we review recent developments underpinning the theory of charge pair generation and phenomena, focussing on electronic structure calculations, electrostatic models and approaches to excited state dynamics. We discuss the remaining challenges in achieving a predictive approach to charge generation efficiency.

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.

Nucleation of dislocations from [0 0 1] bicrystal interfaces in aluminum

International Nuclear Information System (INIS)

Spearot, Douglas E.; Jacob, Karl I.; McDowell, David L.

2005-01-01

It is well established from molecular dynamics simulations that grain boundaries in nanocrystalline samples serve as sources of dislocations. In this work, we use molecular dynamics simulations to study the mechanisms associated with dislocation nucleation from bicrystal [0 0 1] interfaces in aluminum. Three interface misorientations are studied, including the Σ5 (3 1 0) boundary, which has a high density of coincident atomic sites. Molecular dynamics simulations show that full dislocation loops are nucleated from each interface during uniaxial tension. After the second partial dislocation is emitted, a ledge remains within the interface at the intersection of the slip plane and the bicrystal boundary. A disclination dipole model is proposed for the structure of the distorted interface accounting for local lattice rotations and the ledge at the nucleation site

Simulating shock-bubble interactions at water-gelatin interfaces

Science.gov (United States)

Adami, Stefan; Kaiser, Jakob; Bermejo-Moreno, Ivan; Adams, Nikolaus

2016-11-01

Biomedical problems are often driven by fluid dynamics, as in vivo organisms are usually composed of or filled with fluids that (strongly) affected their physics. Additionally, fluid dynamical effects can be used to enhance certain phenomena or destroy organisms. As examples, we highlight the benign potential of shockwave-driven kidney-stone lithotripsy or sonoporation (acoustic cavitation of microbubbles) to improve drug delivery into cells. During the CTR SummerProgram 2016 we have performed axisymmetric three-phase simulations of a shock hitting a gas bubble in water near a gelatin interface mimicking the fundamental process during sonoporation. We used our multi-resolution finite volume method with sharp interface representation (level-set), WENO-5 shock capturing and interface scale-separation and compared the results with a diffuse-interface method. Qualitatively our simulation results agree well with the reference. Due to the interface treatment the pressure profiles are sharper in our simulations and bubble collapse dynamics are predicted at shorter time-scales. Validation with free-field collapse (Rayleigh collapse) shows very good agreement. The project leading to this application has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No 667483).

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

Development of a general coupling interface for the fuel performance code TRANSURANUS – Tested with the reactor dynamics code DYN3D

International Nuclear Information System (INIS)

Holt, L.; Rohde, U.; Seidl, M.; Schubert, A.; Van Uffelen, P.; Macián-Juan, R.

2015-01-01

Highlights: • A general coupling interface was developed for couplings of the TRANSURANUS code. • With this new tool simplified fuel behavior models in codes can be replaced. • Applicable e.g. for several reactor types and from normal operation up to DBA. • The general coupling interface was applied to the reactor dynamics code DYN3D. • The new coupled code system DYN3D–TRANSURANUS was successfully tested for RIA. - Abstract: A general interface is presented for coupling the TRANSURANUS fuel performance code with thermal hydraulics system, sub-channel thermal hydraulics, computational fluid dynamics (CFD) or reactor dynamics codes. As first application the reactor dynamics code DYN3D was coupled at assembly level in order to describe the fuel behavior in more detail. In the coupling, DYN3D provides process time, time-dependent rod power and thermal hydraulics conditions to TRANSURANUS, which in case of the two-way coupling approach transfers parameters like fuel temperature and cladding temperature back to DYN3D. Results of the coupled code system are presented for the reactivity transient scenario, initiated by control rod ejection. More precisely, the two-way coupling approach systematically calculates higher maximum values for the node fuel enthalpy. These differences can be explained thanks to the greater detail in fuel behavior modeling. The numerical performance for DYN3D–TRANSURANUS was proved to be fast and stable. The coupled code system can therefore improve the assessment of safety criteria, at a reasonable computational cost

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.

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.

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.

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.

Gromita: a fully integrated graphical user interface to gromacs 4.

Science.gov (United States)

Sellis, Diamantis; Vlachakis, Dimitrios; Vlassi, Metaxia

2009-09-07

Gromita is a fully integrated and efficient graphical user interface (GUI) to the recently updated molecular dynamics suite Gromacs, version 4. Gromita is a cross-platform, perl/tcl-tk based, interactive front end designed to break the command line barrier and introduce a new user-friendly environment to run molecular dynamics simulations through Gromacs. Our GUI features a novel workflow interface that guides the user through each logical step of the molecular dynamics setup process, making it accessible to both advanced and novice users. This tool provides a seamless interface to the Gromacs package, while providing enhanced functionality by speeding up and simplifying the task of setting up molecular dynamics simulations of biological systems. Gromita can be freely downloaded from http://bio.demokritos.gr/gromita/.

Polarization Energies at Organic–Organic Interfaces: Impact on the Charge Separation Barrier at Donor–Acceptor Interfaces in Organic Solar Cells

KAUST Repository

Ryno, Sean

2016-05-31

We probe the energetic landscape at a model pentacene/fullerene-C60 interface to investigate the interactions between positive and negative charges, which are critical to the processes of charge separation and recombination in organic solar cells. Using a polarizable force field, we find that polarization energy, i.e. the stabilization a charge feels due to its environment, is larger at the interface than in the bulk for both a positive and a negative charge. The combination of the charge being more stabilized at the interface and the Coulomb attraction between the charges, results in a barrier to charge separation at the pentacene-C60 interface that can be in excess of 0.7 eV for static configurations of the donor and acceptor locations. However, the impact of molecular motions, i.e., the dynamics, at the interface at room temperature results in a distribution of polarization energies and in charge separation barriers that can be significantly reduced. The dynamic nature of the interface is thus critical, with the polarization energy distributions indicating that sites along the interface shift in time between favorable and unfavorable configurations for charge separation.

Water at silica/liquid water interfaces investigated by DFT-MD simulations

Science.gov (United States)

Gaigeot, Marie-Pierre

This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

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

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....

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....

Photochemistry at Interfaces

Energy Technology Data Exchange (ETDEWEB)

Eisenthal, Kenneth B [Columbia Univ., New York, NY (United States)

2015-02-24

We have advanced our capabilities to investigate ultrafast excited state dynamics at a liquid interface using a pump to excite molecules to higher electronic states and then probe the subsequent time evolution of the interfacial molecules with femtosecond time delayed vibrational SFG.

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

Nanoparticle Assemblies at Fluid Interfaces

Energy Technology Data Exchange (ETDEWEB)

Russell, Thomas P. [Univ. of Massachusetts, Amherst, MA (United States). Dept. of Polymer Science and Engineering

2015-03-10

A systematic study of the structure and dynamics of nanoparticles (NP) and NP-surfactants was performed. The ligands attached to both the NPs and NP-surfactants dictate the manner in which the nanoscopic materials assemble at fluid interfaces. Studies have shown that a single layer of the nanoscpic materials form at the interface to reduce the interactions between the two immiscible fluids. The shape of the NP is, also, important, where for spherical particles, a disordered, liquid-like monolayer forms, and, for nanorods, ordered domains at the interface is found and, if the monolayers are compressed, the orientation of the nanorods with respect to the interface can change. By associating end-functionalized polymers to the NPs assembled at the interface, NP-surfactants are formed that increase the energetic gain in segregating each NP at the interface which allows the NP-surfactants to jam at the interface when compressed. This has opened the possibility of structuring the two liquids by freezing in shape changes of the liquids.

imDEV: a graphical user interface to R multivariate analysis tools in Microsoft Excel.

Science.gov (United States)

Grapov, Dmitry; Newman, John W

2012-09-01

Interactive modules for Data Exploration and Visualization (imDEV) is a Microsoft Excel spreadsheet embedded application providing an integrated environment for the analysis of omics data through a user-friendly interface. Individual modules enables interactive and dynamic analyses of large data by interfacing R's multivariate statistics and highly customizable visualizations with the spreadsheet environment, aiding robust inferences and generating information-rich data visualizations. This tool provides access to multiple comparisons with false discovery correction, hierarchical clustering, principal and independent component analyses, partial least squares regression and discriminant analysis, through an intuitive interface for creating high-quality two- and a three-dimensional visualizations including scatter plot matrices, distribution plots, dendrograms, heat maps, biplots, trellis biplots and correlation networks. Freely available for download at http://sourceforge.net/projects/imdev/. Implemented in R and VBA and supported by Microsoft Excel (2003, 2007 and 2010).

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

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.

Water and sediment temperature dynamics in shallow tidal environments: The role of the heat flux at the sediment-water interface

Science.gov (United States)

Pivato, M.; Carniello, L.; Gardner, J.; Silvestri, S.; Marani, M.

2018-03-01

In the present study, we investigate the energy flux at the sediment-water interface and the relevance of the heat exchanged between water and sediment for the water temperature dynamics in shallow coastal environments. Water and sediment temperature data collected in the Venice lagoon show that, in shallow, temperate lagoons, temperature is uniform within the water column, and enabled us to estimate the net heat flux at the sediment-water interface. We modeled this flux as the sum of a conductive component and of the solar radiation reaching the bottom, finding the latter being negligible. We developed a "point" model to describe the temperature dynamics of the sediment-water continuum driven by vertical energy transfer. We applied the model considering conditions characterized by negligible advection, obtaining satisfactory results. We found that the heat exchange between water and sediment is crucial for describing sediment temperature but plays a minor role on the water temperature.

Chemical structure and dynamics. Annual report 1995

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.; McDowell, R.S.

1996-05-01

The Chemical Structure and Dynamics program is a major component of Pacific Northwest National Laboratory`s Environmental Molecular Sciences Laboratory (EMSL), providing a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for the characterization of waste tanks and pollutant distributions, and for detection and monitoring of trace atmospheric species.

Real-time dynamic analysis for complete loop of direct steam generation solar trough collector

International Nuclear Information System (INIS)

Guo, Su; Liu, Deyou; Chu, Yinghao; Chen, Xingying; Shen, Bingbing; Xu, Chang; Zhou, Ling; Wang, Pei

2016-01-01

Highlights: • A nonlinear distribution parameter dynamic model has been developed. • Real-time local heat transfer coefficient and friction coefficient are adopted. • The dynamic behavior of the solar trough collector loop are simulated. • High-frequency chattering of outlet fluid flow are analyzed and modeled. • Irradiance disturbance at subcooled water region generates larger influence. - Abstract: Direct steam generation is a potential approach to further reduce the levelized electricity cost of solar trough. Dynamic modeling of the collector loop is essential for operation and control of direct steam generation solar trough. However, the dynamic behavior of fluid based on direct steam generation is complex because of the two-phase flow in the pipeline. In this work, a nonlinear distribution parameter model has been developed to model the dynamic behaviors of direct steam generation parabolic trough collector loops under either full or partial solar irradiance disturbance. Compared with available dynamic model, the proposed model possesses two advantages: (1) real-time local values of heat transfer coefficient and friction resistance coefficient, and (2) considering of the complete loop of collectors, including subcooled water region, two-phase flow region and superheated steam region. The proposed model has shown superior performance, particularly in case of sensitivity study of fluid parameters when the pipe is partially shaded. The proposed model has been validated using experimental data from Solar Thermal Energy Laboratory of University of New South Wales, with an outlet fluid temperature relative error of only 1.91%. The validation results show that: (1) The proposed model successfully outperforms two reference models in predicting the behavior of direct steam generation solar trough. (2) The model theoretically predicts that, during solar irradiance disturbance, the discontinuities of fluid physical property parameters and the moving back and

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

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

Bubble bursting at an interface

Science.gov (United States)

Kulkarni, Varun; Sajjad, Kumayl; Anand, Sushant; Fezzaa, Kamel

2017-11-01

Bubble bursting is crucial to understanding the life span of bubbles at an interface and more importantly the nature of interaction between the bulk liquid and the outside environment from the point of view of chemical and biological material transport. The dynamics of the bubble as it rises from inside the liquid bulk to its disappearance on the interface after bursting is an intriguing process, many aspects of which are still being explored. In our study, we make detailed high speed imaging measurements to examine carefully the hole initiation and growth in bursting bubbles that unearth some interesting features of the process. Previous analyses available in literature are revisited based on our novel experimental visualizations. Using a combination of experiments and theory we investigate the role of various forces during the rupturing process. This work aims to further our current knowledge of bubble dynamics at an interface with an aim of predicting better the bubble evolution from its growth to its eventual integration with the liquid bulk.

Incorporation of a Wind Generator Model into a Dynamic Power Flow Analysis

Directory of Open Access Journals (Sweden)

Angeles-Camacho C.

2011-07-01

Full Text Available Wind energy is nowadays one of the most cost-effective and practical options for electric generation from renewable resources. However, increased penetration of wind generation causes the power networks to be more depend on, and vulnerable to, the varying wind speed. Modeling is a tool which can provide valuable information about the interaction between wind farms and the power network to which they are connected. This paper develops a realistic characterization of a wind generator. The wind generator model is incorporated into an algorithm to investigate its contribution to the stability of the power network in the time domain. The tool obtained is termed dynamic power flow. The wind generator model takes on account the wind speed and the reactive power consumption by induction generators. Dynamic power flow analysis is carried-out using real wind data at 10-minute time intervals collected for one meteorological station. The generation injected at one point into the network provides active power locally and is found to reduce global power losses. However, the power supplied is time-varying and causes fluctuations in voltage magnitude and power fl ows in transmission lines.

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

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

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

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.

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)

Exciton and Hole-Transfer Dynamics in Polymer: Fullerene Blends

Directory of Open Access Journals (Sweden)

van Loosdrecht P. H. M.

2013-03-01

Full Text Available Ultrafast hole transfer dynamics from fullerene derivative to polymer in bulk heterojunction blends are studied with visible-pump - IR-probe spectroscopy. The hole transfer process is found to occur in 50/300 fs next to the interface, while a longer 15-ps time is attributed to exciton diffusion towards interface in PC71BM domains. High polaron generation efficiency in P3HT blends indicates excellent intercalation between the polymer and the fullerene even at highest PC71BM concentration thereby yielding a valuable information on the blend morphology.

ON THE DYNAMIC VERTICAL WHEEL-RAIL FORCES AT LOW FREQUENCIES

Directory of Open Access Journals (Sweden)

Mădălina DUMITRIU

2012-05-01

Full Text Available To homologate the railay vehicles, from the pespective of dynamic behavior, the dynamic forces generated at the wheel/rail interface should be limited, in order to comply with the criterion regarding the rolling track fatigue. The meeting of this requirement implies the vehicle adjustment in its construction. This paper examines the influence of certain vehicle parameters upon the magnitude of the dynamic vertical loads derived during travelling on a track with random irregularities. It will be shown how the minimizing condition of the dynamic vertical loads can result into the best primary suspension damping

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.

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}.

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

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

The electricity generation adequacy problem: Assessing dynamic effects of capacity remuneration mechanisms

International Nuclear Information System (INIS)

Hary, Nicolas; Rious, Vincent; Saguan, Marcelo

2016-01-01

Following liberalization reforms, the ability of power markets to provide satisfactory incentives for capacity investments has become a major concern. In particular, current energy markets can exhibit a phenomenon of investment cycles, which generate phases of under and over-capacity, and hence additional costs and risks for generation adequacy. To cope with these issues, new mechanisms, called capacity remuneration mechanisms (CRM), have been (or will be) implemented. This paper assesses the dynamic effects of two CRMs, the capacity market and the strategic reserve mechanism, and studies to what extent they can reduce the investment cycles. Generation costs and shortage costs of both mechanisms are also compared to conclude on their effectivity and economic efficiency. A simulation model, based on system dynamics, is developed to study the functioning of both CRMs and the related investment decisions. The results highlight the benefits of deploying CRMs to solve the adequacy issue: shortages are strongly reduced compared to an energy-only market. Besides, the capacity market appears to be more beneficial, since it experiences fewer shortages and generation costs are lower. These comparisons can be used by policy makers (in particular in Europe, where these two CRMs are mainly debated) to determine which CRM to adopt. - Highlights: •A study of the dynamic effects of CRMs on generation investments is provided. •Capacity market and strategic reserve mechanism are compared. •Both CRMs reduce the cyclical tendencies prone to appear in energy-only market. •The capacity market experiences fewer shortages and generation costs are lower.

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.

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)

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

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

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.

Nonlinear optics at interfaces

International Nuclear Information System (INIS)

Chen, C.K.

1980-12-01

Two aspects of surface nonlinear optics are explored in this thesis. The first part is a theoretical and experimental study of nonlinear intraction of surface plasmons and bulk photons at metal-dielectric interfaces. The second part is a demonstration and study of surface enhanced second harmonic generation at rough metal surfaces. A general formulation for nonlinear interaction of surface plasmons at metal-dielectric interfaces is presented and applied to both second and third order nonlinear processes. Experimental results for coherent second and third harmonic generation by surface plasmons and surface coherent antiStokes Raman spectroscopy (CARS) are shown to be in good agreement with the theory

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.

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

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.).

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).

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.

Time-resolved X-ray photoelectron spectroscopy techniques for the study of interfacial charge dynamics

Energy Technology Data Exchange (ETDEWEB)

Neppl, Stefan, E-mail: sneppl@lbl.gov; Gessner, Oliver

2015-04-15

Highlights: • Ultrafast interfacial charge transfer is probed with atomic site specificity. • Femtosecond X-ray photoelectron spectroscopy using a free electron laser. • Efficient and flexible picosecond X-ray photoelectron pump–probe scheme using synchrotron radiation. - Abstract: X-ray photoelectron spectroscopy (XPS) is one of the most powerful techniques to quantitatively analyze the chemical composition and electronic structure of surfaces and interfaces in a non-destructive fashion. Extending this technique into the time domain has the exciting potential to shed new light on electronic and chemical dynamics at surfaces by revealing transient charge configurations with element- and site-specificity. Here, we describe prospects and challenges that are associated with the implementation of picosecond and femtosecond time-resolved X-ray photoelectron spectroscopy at third-generation synchrotrons and X-ray free-electron lasers, respectively. In particular, we discuss a series of laser-pump/X-ray-probe photoemission experiments performed on semiconductor surfaces, molecule-semiconductor interfaces, and films of semiconductor nanoparticles that demonstrate the high sensitivity of time-resolved XPS to light-induced charge carrier generation, diffusion and recombination within the space charge layers of these materials. Employing the showcase example of photo-induced electronic dynamics in a dye-sensitized semiconductor system, we highlight the unique possibility to probe heterogeneous charge transfer dynamics from both sides of an interface, i.e., from the perspective of the molecular electron donor and the semiconductor acceptor, simultaneously. Such capabilities will be crucial to improve our microscopic understanding of interfacial charge redistribution and associated chemical dynamics, which are at the heart of emerging energy conversion, solar fuel generation, and energy storage technologies.

The physics of pattern formation at liquid interfaces

International Nuclear Information System (INIS)

Maher, J.V.

1991-06-01

This report discusses the following physics of liquid interfaces: pattern formation; perturbing Saffman-Taylor flow with a small gap-gradient; scaling of radial patterns in a viscoelastic solution; dynamic surface tension at an interface between miscible liquids; and random systems

Dynamic Network Drivers of Seizure Generation, Propagation and Termination in Human Neocortical Epilepsy

Science.gov (United States)

Khambhati, Ankit N.; Davis, Kathryn A.; Oommen, Brian S.; Chen, Stephanie H.; Lucas, Timothy H.; Litt, Brian; Bassett, Danielle S.

2015-01-01

The epileptic network is characterized by pathologic, seizure-generating ‘foci’ embedded in a web of structural and functional connections. Clinically, seizure foci are considered optimal targets for surgery. However, poor surgical outcome suggests a complex relationship between foci and the surrounding network that drives seizure dynamics. We developed a novel technique to objectively track seizure states from dynamic functional networks constructed from intracranial recordings. Each dynamical state captures unique patterns of network connections that indicate synchronized and desynchronized hubs of neural populations. Our approach suggests that seizures are generated when synchronous relationships near foci work in tandem with rapidly changing desynchronous relationships from the surrounding epileptic network. As seizures progress, topographical and geometrical changes in network connectivity strengthen and tighten synchronous connectivity near foci—a mechanism that may aid seizure termination. Collectively, our observations implicate distributed cortical structures in seizure generation, propagation and termination, and may have practical significance in determining which circuits to modulate with implantable devices. PMID:26680762

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

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.

Chemical structure and dynamics: Annual report 1996

International Nuclear Information System (INIS)

Colson, S.D.; McDowell, R.S.

1997-03-01

The Chemical Structure and Dynamics (CS ampersand D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species

Chemical structure and dynamics: Annual report 1996

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.; McDowell, R.S.

1997-03-01

The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species.

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

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

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.

Propagation dynamics and X-pulse formation in phase-mismatched second-harmonic generation

International Nuclear Information System (INIS)

Valiulis, G.; Jukna, V.; Jedrkiewicz, O.; Clerici, M.; Rubino, E.; DiTrapani, P.

2011-01-01

This paper concerns the theoretical, numerical, and experimental study of the second-harmonic-generation (SHG) process under conditions of phase and group-velocity mismatch and aims to demonstrate the dimensionality transition of the SHG process caused by the change of the fundamental wave diameter. We show that SHG from a narrow fundamental beam leads to the spontaneous self-phase-matching process with, in addition, the appearance of angular dispersion for the off-axis frequency components generated. The angular dispersion sustains the formation of the short X pulse in the second harmonic (SH) and is recognized as three-dimensional (3D) dynamics. On the contrary, the large-diameter fundamental beam reduces the number of the degrees of freedom, does not allow the generation of the angular dispersion, and maintains the so-called one-dimensional (1D) SHG dynamics, where the self-phase-matching appears just for axial components and is accompanied by the shrinking of the SH temporal bandwidth, and sustains a long SH pulse formation. The transition from long SH pulse generation typical of the 1D dynamics to the short 3D X pulse is illustrated numerically and experimentally by changing the conditions from the self-defocusing to the self-focusing regime by simply tuning the phase mismatch. The numerical and experimental verification of the analytical results are also presented.

Droplet formation in microfluidic T-junction generators operating in the transitional regime. III. Dynamic surfactant effects.

Science.gov (United States)

Glawdel, Tomasz; Ren, Carolyn L

2012-08-01

This study extends our previous work on droplet generation in microfluidic T-junction generators to include dynamic interfacial tension effects created by the presence of surfactants. In Paper I [T. Glawdel, C. Elbuken, and C. L. Ren, Phys. Rev. E 85, 016322 (2012)], we presented experimental findings regarding the formation process in the squeezing-to-transition regime, and in Paper II [T. Glawdel, C. Elbuken, and C. L. Ren, Phys. Rev. E 85, 016323 (2012)] we developed a theoretical model that describes the performance of T-junction generators without surfactants. Here we study dynamic interfacial tension effects for two surfactants, one with a small molecular weight that adsorbs quickly, and the other with a large molecular weight that adsorbs slowly. Using the force balance developed in Paper II we extract the dynamic interfacial tension from high speed videos obtained during experiments. We then develop a theoretical model to predict the dynamic interfacial tension in microfluidic T-junction generators as a function of the surfactant properties, flow conditions, and generator design. This model is then incorporated into the overall model for generator performance to effectively predict the size of droplets produced when surfactants are present.

Effect of indoor-generated airborne particles on radon progeny dynamics

Energy Technology Data Exchange (ETDEWEB)

Trassierra, C. Vargas [Department of Civil and Mechanical Engineering, University of Cassino and Southern Lazio, Cassino, FR (Italy); Stabile, L., E-mail: l.stabile@unicas.it [Department of Civil and Mechanical Engineering, University of Cassino and Southern Lazio, Cassino, FR (Italy); Cardellini, F.; Morawska, L. [National Institute of Ionizing Radiation Metrology (INMRI-ENEA), Rome (Italy); Buonanno, G. [Department of Civil and Mechanical Engineering, University of Cassino and Southern Lazio, Cassino, FR (Italy); International Laboratory for Air Quality and Health, Queensland University of Technology, Brisbane (Australia)

2016-08-15

Highlights: • Investigation of the interaction between particles and radon progeny dynamics. • Measurements of particles emitted by different indoor sources. • Tests performed in a controlled radon chamber. • Particle size strongly influences the radon progeny dynamics. • Particle surface area concentration is the key parameter of the radon-particle interaction. - Abstract: In order to investigate the interaction between radon progeny and particles, an experimental campaign was carried out in a radon chamber at the Italian National Institute of Ionizing Radiation Metrology, quantifying the amount of attached and unattached radon daughters present in air, as well as the equilibrium factor in the presence of particles generated through indoor sources. A fixed radon concentration was maintained, while particles were generated using incense sticks, mosquito coils and gas combustion. Aerosols were characterized in terms of particle concentrations and size distributions. Simultaneously, radon concentration and attached/unattached potential alpha energy concentration in the air were continuously monitored by two different devices, based on alpha spectroscopy techniques. The presence of particles was found to affect the attached fraction of radon decay products, in such a way that the particles acted as a sink for radionuclides. In terms of sources which emit large particles (e.g. incense, mosquito coils), which greatly increase particle surface area concentrations, the Equilibrium Factor was found to double with respect to the background level before particle generation sessions. On the contrary, the radon decay product dynamics were not influenced by gas combustion processes, mainly due to the small surface area of the particles emitted.

Dynamic modeling and simulation of EBR-II steam generator system

International Nuclear Information System (INIS)

Berkan, R.C.; Upadhyaya, B.R.

1989-01-01

This paper presents a low order dynamic model of the Experimental breeder Reactor-II (EBR-II) steam generator system. The model development includes the application of energy, mass and momentum balance equations in state-space form. The model also includes a three-element controller for the drum water level control problem. The simulation results for low-level perturbations exhibit the inherently stable characteristics of the steam generator. The predictions of test transients also verify the consistency of this low order model

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.

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.

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.

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.

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.

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

Dynamic Frequency Control in Power Networks

OpenAIRE

Zhao, Changhong; Mallada Garcia, Enrique; Low, Steven H.

2016-01-01

Node controllers in power distribution networks in accordance with embodiments of the invention enable dynamic frequency control. One embodiment includes a node controller comprising a network interface a processor; and a memory containing a frequency control application; and a plurality of node operating parameters describing the operating parameters of a node, where the node is selected from a group consisting of at least one generator node in a power distribution network wherein the proces...

Image communication scheme based on dynamic visual cryptography and computer generated holography

Science.gov (United States)

Palevicius, Paulius; Ragulskis, Minvydas

2015-01-01

Computer generated holograms are often exploited to implement optical encryption schemes. This paper proposes the integration of dynamic visual cryptography (an optical technique based on the interplay of visual cryptography and time-averaging geometric moiré) with Gerchberg-Saxton algorithm. A stochastic moiré grating is used to embed the secret into a single cover image. The secret can be visually decoded by a naked eye if only the amplitude of harmonic oscillations corresponds to an accurately preselected value. The proposed visual image encryption scheme is based on computer generated holography, optical time-averaging moiré and principles of dynamic visual cryptography. Dynamic visual cryptography is used both for the initial encryption of the secret image and for the final decryption. Phase data of the encrypted image are computed by using Gerchberg-Saxton algorithm. The optical image is decrypted using the computationally reconstructed field of amplitudes.

Effect of heat transfer tube leak on dynamic characteristic of steam generator

International Nuclear Information System (INIS)

Sun Baozhi; Shi Jianxin; Li Na; Zheng Lusong; Liu Shanghua; Lei Yu

2015-01-01

Taking the steam generator of Daya Bay Nuclear Power Station as the research object, one-dimensional dynamic model of the steam generator based on drift flux theory and leak model of heat transfer tube were established. Steady simulation of steam generator under different conditions was carried out. Based on verifying the drift flux model and leak model of heat transfer tube, the effect of leak location and flow rate under different conditions on steam generator's key parameters was studied. The results show that the drift flux model and leak model can reflect the law of key parameter change accurately such as vapor mass fraction and steam pressure under different leak cases. The variation of the parameters is most apparent when the leak is at the entrance of boiling section and vapor mass fraction varies from 0.261 to 0.163 when leakage accounts for 5% of coolant flow rate. The successful prediction of the effect of heat transfer tube leak on dynamic characteristics of the steam generator based on drift flux theory supplies some references for monitoring and taking precautionary measures to prevent heat transfer tube leak accident. (authors)

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.

Experimental Modeling of Dynamic Shallow Dip-Slip Faulting

Science.gov (United States)

Uenishi, K.

2010-12-01

In our earlier study (AGU 2005, SSJ 2005, JPGU 2006), using a finite difference technique, we have conducted some numerical simulations related to the source dynamics of shallow dip-slip earthquakes, and suggested the possibility of the existence of corner waves, i.e., shear waves that carry concentrated kinematic energy and generate extremely strong particle motions on the hanging wall of a nonvertical fault. In the numerical models, a dip-slip fault is located in a two-dimensional, monolithic linear elastic half space, and the fault plane dips either vertically or 45 degrees. We have investigated the seismic wave field radiated by crack-like rupture of this straight fault. If the fault rupture, initiated at depth, arrests just below or reaches the free surface, four Rayleigh-type pulses are generated: two propagating along the free surface into the opposite directions to the far field, the other two moving back along the ruptured fault surface (interface) downwards into depth. These downward interface pulses may largely control the stopping phase of the dynamic rupture, and in the case the fault plane is inclined, on the hanging wall the interface pulse and the outward-moving Rayleigh surface pulse interact with each other and the corner wave is induced. On the footwall, the ground motion is dominated simply by the weaker Rayleigh pulse propagating along the free surface because of much smaller interaction between this Rayleigh and the interface pulse. The generation of the downward interface pulses and corner wave may play a crucial role in understanding the effects of the geometrical asymmetry on the strong motion induced by shallow dip-slip faulting, but it has not been well recognized so far, partly because those waves are not expected for a fault that is located and ruptures only at depth. However, the seismological recordings of the 1999 Chi-Chi, Taiwan, the 2004 Niigata-ken Chuetsu, Japan, earthquakes as well as a more recent one in Iwate-Miyagi Inland

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

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.)

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.

Interface recombination influence on carrier transport

International Nuclear Information System (INIS)

Konin, A

2013-01-01

A theory of interface recombination in the semiconductor–semiconductor junction is developed. The interface recombination rate dependence on the nonequilibrium carrier densities is derived on the basis of a model in which the interface recombination occurs through the mechanism of trapping. The general relation between the interface recombination parameters at small carrier density deviation from the equilibrium ones is obtained. The validity of this relation is proved considering the generation of the Hall electric field in the extrinsic semiconductor sample. The anomalous Hall electromotive force in a weak magnetic field was investigated and interpreted by means of a new interface recombination model. The experimental data corroborate the developed theory. (paper)

Interactive Editing and Cataloging Interfaces for Modern Digital Library Systems

CERN Document Server

Raae, L C; Helstrup, H

2009-01-01

The next-generation High Energy Physics information system, INSPIRE, is being built by combining the content from the successful SPIRES database of bibliographic information with the CDS Invenio software being developed at CERN, an open-source platform for large digital library systems. The project is a collaboration between four major particle physics laboratories in Europe and the U.S. New tools are being developed to enable the global cooperation between catalogers at these labs. The BibEdit module will provide a central interface for the editing, enrichment, correction and verification of a record on its way into the system, by processing and presenting data from several supporting modules to the cataloger. The objective is to minimize the time and actions needed by the cataloger to process the record. To create a fast and powerful web application we make use of modern AJAX technology to create a dynamic and responsive user interface, where server communication happens in the background without delaying t...

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.

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…

Engineering magnetism at functional oxides interfaces: manganites and beyond.

Science.gov (United States)

Yi, Di; Lu, Nianpeng; Chen, Xuegang; Shen, Shengchun; Yu, Pu

2017-11-08

The family of transition metal oxides (TMOs) is a large class of magnetic materials that has been intensively studied due to the rich physics involved as well as the promising potential applications in next generation electronic devices. In TMOs, the spin, charge, orbital and lattice are strongly coupled, and significant advances have been achieved to engineer the magnetism by different routes that manipulate these degrees of freedom. The family of manganites is a model system of strongly correlated magnetic TMOs. In this review, using manganites thin films and the heterostructures in conjunction with other TMOs as model systems, we review the recent progress of engineering magnetism in TMOs. We first discuss the role of the lattice that includes the epitaxial strain and the interface structural coupling. Then we look into the role of charge, focusing on the interface charge modulation. Having demonstrated the static effects, we continue to review the research on dynamical control of magnetism by electric field. Next, we review recent advances in heterostructures comprised of high T c cuprate superconductors and manganites. Following that, we discuss the emergent magnetic phenomena at interfaces between 3d TMOs and 5d TMOs with strong spin-orbit coupling. Finally, we provide our outlook for prospective future directions.

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| .

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.

Chemical Structure and Dynamics annual report 1997

International Nuclear Information System (INIS)

Colson, S.D.; McDowell, R.S.

1998-03-01

The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE's environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous

Chemical Structure and Dynamics annual report 1997

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.; McDowell, R.S.

1998-03-01

The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE`s environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous.

Optimal control landscape for the generation of unitary transformations with constrained dynamics

International Nuclear Information System (INIS)

Hsieh, Michael; Wu, Rebing; Rabitz, Herschel; Lidar, Daniel

2010-01-01

The reliable and precise generation of quantum unitary transformations is essential for the realization of a number of fundamental objectives, such as quantum control and quantum information processing. Prior work has explored the optimal control problem of generating such unitary transformations as a surface-optimization problem over the quantum control landscape, defined as a metric for realizing a desired unitary transformation as a function of the control variables. It was found that under the assumption of nondissipative and controllable dynamics, the landscape topology is trap free, which implies that any reasonable optimization heuristic should be able to identify globally optimal solutions. The present work is a control landscape analysis, which incorporates specific constraints in the Hamiltonian that correspond to certain dynamical symmetries in the underlying physical system. It is found that the presence of such symmetries does not destroy the trap-free topology. These findings expand the class of quantum dynamical systems on which control problems are intrinsically amenable to a solution by optimal control.

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.

Experiences in Interagency and International Interfaces for Mission Support

Science.gov (United States)

Dell, G. T.; Mitchell, W. J.; Thompson, T. W.; Cappellari, J. O., Jr.; Flores-Amaya, F.

1996-01-01

The Flight Dynamics Division (FDD) of the National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GFSC) provides extensive support and products for Space Shuttle missions, expendable launch vehicle launches, and routine on-orbit operations for a variety of spacecraft. A major challenge in providing support for these missions is defining and generating the products required for mission support and developing the method by which these products are exchanged between supporting agencies. As interagency and international cooperation has increased in the space community, the FDD customer base has grown and with it the number and variety of external interfaces and product definitions. Currently, the FDD has working interfaces with the NASA Space and Ground Networks, the Johnson Space Center, the White Sands Complex, the Jet propulsion Laboratory (including the Deep Space Network), the United States Air Force, the Centre National d'Etudes Spatiales, the German Spaceflight Operations Center, the European Space Agency, and the National Space Development Agency of Japan. With the increasing spectrum of possible data product definitions and delivery methods, the FDD is using its extensive interagency experience to improve its support of established customers and to provide leadership in adapting/developing new interfaces. This paper describes the evolution of the interfaces between the FDD and its customers, discusses many of the joint activities ith these customers, and summarizes key lessons learned that can be applied to current and future support.

The HEASARC graphical user interface

Science.gov (United States)

White, N.; Barrett, P.; Jacobs, P.; Oneel, B.

1992-01-01

An OSF/Motif-based graphical user interface has been developed to facilitate the use of the database and data analysis software packages available from the High Energy Astrophysics Science Archive Research Center (HEASARC). It can also be used as an interface to other, similar, routines. A small number of tables are constructed to specify the possible commands and command parameters for a given set of analysis routines. These tables can be modified by a designer to affect the appearance of the interface screens. They can also be dynamically changed in response to parameter adjustments made while the underlying program is running. Additionally, a communication protocol has been designed so that the interface can operate locally or across a network. It is intended that this software be able to run on a variety of workstations and X terminals.

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.

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.

Interface waves propagating along tensile fractures in dolomite

International Nuclear Information System (INIS)

Roy, S.; Pyrak-Nolte, L.J.

1995-01-01

Elastic interface waves have been observed in induced tensile fractures in dolomite rock cores. Multiscaling wavelet analysis distinguishes the interface wave from bulk shear waves, quantifies the interface wave spectral content, and determines the arrival time of peak energy. The dominant seismic energy is concentrated in the slow interface wave, with little or no detectable energy in the fast wave. As stress across the fracture increases, the slow interface wave velocity increases, and the frequency of the spectral peak shifts to higher frequencies. The shear dynamic specific stiffness of the fracture was calculated from the peak energy arrival time as a function of stress. 13 refs., 5 figs., 1 tab

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...

An Architectural Experience for Interface Design

Science.gov (United States)

Gong, Susan P.

2016-01-01

The problem of human-computer interface design was brought to the foreground with the emergence of the personal computer, the increasing complexity of electronic systems, and the need to accommodate the human operator in these systems. With each new technological generation discovering the interface design problems of its own technologies, initial…

A Process and Environment Aware Sierra/SolidMechanics Cohesive Zone Modeling Capability for Polymer/Solid Interfaces

Energy Technology Data Exchange (ETDEWEB)

Reedy, E. D. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Chambers, Robert S. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Hughes, Lindsey Gloe [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Kropka, Jamie Michael [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Stavig, Mark E. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Stevens, Mark J. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

2015-09-01

The performance and reliability of many mechanical and electrical components depend on the integrity of po lymer - to - solid interfaces . Such interfaces are found in adhesively bonded joints, encapsulated or underfilled electronic modules, protective coatings, and laminates. The work described herein was aimed at improving Sandia's finite element - based capability to predict interfacial crack growth by 1) using a high fidelity nonlinear viscoelastic material model for the adhesive in fracture simulations, and 2) developing and implementing a novel cohesive zone fracture model that generates a mode - mixity dependent toughness as a natural consequence of its formulation (i.e., generates the observed increase in interfacial toughness wi th increasing crack - tip interfacial shear). Furthermore, molecular dynamics simulations were used to study fundamental material/interfa cial physics so as to develop a fuller understanding of the connection between molecular structure and failure . Also reported are test results that quantify how joint strength and interfacial toughness vary with temperature.

Model-to-model interface for multiscale materials modeling

Energy Technology Data Exchange (ETDEWEB)

Antonelli, Perry Edward [Iowa State Univ., Ames, IA (United States)

2017-12-17

A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface will also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.

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.

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.

Fragment-based docking: development of the CHARMMing Web user interface as a platform for computer-aided drug design.

Science.gov (United States)

Pevzner, Yuri; Frugier, Emilie; Schalk, Vinushka; Caflisch, Amedeo; Woodcock, H Lee

2014-09-22

Web-based user interfaces to scientific applications are important tools that allow researchers to utilize a broad range of software packages with just an Internet connection and a browser. One such interface, CHARMMing (CHARMM interface and graphics), facilitates access to the powerful and widely used molecular software package CHARMM. CHARMMing incorporates tasks such as molecular structure analysis, dynamics, multiscale modeling, and other techniques commonly used by computational life scientists. We have extended CHARMMing's capabilities to include a fragment-based docking protocol that allows users to perform molecular docking and virtual screening calculations either directly via the CHARMMing Web server or on computing resources using the self-contained job scripts generated via the Web interface. The docking protocol was evaluated by performing a series of "re-dockings" with direct comparison to top commercial docking software. Results of this evaluation showed that CHARMMing's docking implementation is comparable to many widely used software packages and validates the use of the new CHARMM generalized force field for docking and virtual screening.

Scaling behavior and morphological properties of the interfaces obtained by the multilayer deposition process

Energy Technology Data Exchange (ETDEWEB)

Achik, I. [Laboratoire de Physique de la Matière Condensée, Université Hassan II-Mohammedia, Faculté des sciences Ben M' sik, Casablanca (Morocco); Boughaleb, Y., E-mail: yboughaleb@yahoo.fr [Laboratoire de Physique de la Matière Condensée, Université Hassan II-Mohammedia, Faculté des sciences Ben M' sik, Casablanca (Morocco); Université Chouaib Doukkali, Faculté des sciences, El Jadida (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hader, A. [Laboratoire de Physique de la Matière Condensée, Université Hassan II-Mohammedia, Faculté des sciences Ben M' sik, Casablanca (Morocco); CRMEF Settat (Morocco); Sbiaai, K. [Université Chouaib Doukkali, Faculté des sciences, El Jadida (Morocco); Hajjaji, A. [Université Chouaib Doukkali, Ecole nationale des sciences appliquées, El Jadida (Morocco)

2013-10-31

The aim of the present work was to study numerically the scaling behavior and the morphological properties of the interfaces generated by the multilayer deposition process. We have noticed that, in the case where the ratio of the surface diffusion coefficient to the deposition rate reaches high values D/F > > 1, the interface consists of mound structures. By using the dynamic scaling, we have shown that the height–height correlation function scales with time t and length l as G(l,t) ∼ l{sup α}f(t/l{sup α/β}) with β = 0.25 ± 0.05 and α = 0.51 ± 0.02. These exponent values are equal to the ones predicted by the Edwards–Wilkinson approach. Besides, our results are in agreement with the growth system of Cu/Cu(100) at 300 K which has been characterized in more detail by a combined scanning tunneling microscopy and spot profile analysis — low energy electronic diffusion study. Moreover, by considering two different methods, we have examined the fractal aspect of the obtained interfaces. - Highlights: • The adlayer interfaces present mound morphologies. • The adlayer interfaces scale with the Family–Vicsek law. • The critical exponents (α, β) are in agreement with those of Edwards–Wilkinson approach.

Scaling behavior and morphological properties of the interfaces obtained by the multilayer deposition process

International Nuclear Information System (INIS)

Achik, I.; Boughaleb, Y.; Hader, A.; Sbiaai, K.; Hajjaji, A.

2013-01-01

The aim of the present work was to study numerically the scaling behavior and the morphological properties of the interfaces generated by the multilayer deposition process. We have noticed that, in the case where the ratio of the surface diffusion coefficient to the deposition rate reaches high values D/F > > 1, the interface consists of mound structures. By using the dynamic scaling, we have shown that the height–height correlation function scales with time t and length l as G(l,t) ∼ l α f(t/l α/β ) with β = 0.25 ± 0.05 and α = 0.51 ± 0.02. These exponent values are equal to the ones predicted by the Edwards–Wilkinson approach. Besides, our results are in agreement with the growth system of Cu/Cu(100) at 300 K which has been characterized in more detail by a combined scanning tunneling microscopy and spot profile analysis — low energy electronic diffusion study. Moreover, by considering two different methods, we have examined the fractal aspect of the obtained interfaces. - Highlights: • The adlayer interfaces present mound morphologies. • The adlayer interfaces scale with the Family–Vicsek law. • The critical exponents (α, β) are in agreement with those of Edwards–Wilkinson approach

Development of research reactor simulator and its application to dynamic test-bed

International Nuclear Information System (INIS)

Kwon, Kee-Choon; Baang, Dane; Park, Jae-Chang; Lee, Seung-Wook; Bae, Sung Won

2014-01-01

We developed a real-time simulator for 'High-flux Advanced Neutron Application ReactOr (HANARO), and the Jordan Research and Training Reactor (JRTR). The main purpose of this simulator is operator training, but we modified this simulator into a dynamic test-bed (DTB) to test the functions and dynamic control performance of reactor regulating system (RRS) in HANARO or JRTR before installation. The simulator hardware consists of a host computer, 6 operator stations, a network switch, and a large display panel. The software includes a mathematical model that implements plant dynamics in real-time, an instructor station module that manages user instructions, and a human machine interface module. The developed research reactor simulators are installed in the Korea Atomic Energy Research Institute nuclear training center for reactor operator training. To use the simulator as a dynamic test-bed, the reactor regulating system modeling software of the simulator was replaced by actual RRS cabinet, and was interfaced using a hard-wired and network-based interface. RRS cabinet generates control signals for reactor power control based on the various feedback signals from DTB, and the DTB runs plant dynamics based on the RRS control signals. Thus the Hardware-In-the-Loop Simulation between RRS and the emulated plant (DTB) has been implemented and tested in this configuration. The test result shows that the developed DTB and actual RRS cabinet works together simultaneously resulting in quite good dynamic control performances. (author)

Voltage harmonic elimination with RLC based interface smoothing filter

International Nuclear Information System (INIS)

Chandrasekaran, K; Ramachandaramurthy, V K

2015-01-01

A method is proposed for designing a Dynamic Voltage Restorer (DVR) with RLC interface smoothing filter. The RLC filter connected between the IGBT based Voltage Source Inverter (VSI) is attempted to eliminate voltage harmonics in the busbar voltage and switching harmonics from VSI by producing a PWM controlled harmonic voltage. In this method, the DVR or series active filter produces PWM voltage that cancels the existing harmonic voltage due to any harmonic voltage source. The proposed method is valid for any distorted busbar voltage. The operating VSI handles no active power but only harmonic power. The DVR is able to suppress the lower order switching harmonics generated by the IGBT based VSI. Good dynamic and transient results obtained. The Total Harmonic Distortion (THD) is minimized to zero at the sensitive load end. Digital simulations are carried out using PSCAD/EMTDC to validate the performance of RLC filter. Simulated results are presented. (paper)

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.

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

User interface issues in supporting human-computer integrated scheduling

Science.gov (United States)

Cooper, Lynne P.; Biefeld, Eric W.

1991-01-01

The topics are presented in view graph form and include the following: characteristics of Operations Mission Planner (OMP) schedule domain; OMP architecture; definition of a schedule; user interface dimensions; functional distribution; types of users; interpreting user interaction; dynamic overlays; reactive scheduling; and transitioning the interface.

Interface-induced phenomena in magnetism

NARCIS (Netherlands)

Hellman, Frances; Hoffmann, A.; Tserkovnyak, Yaroslav; Beach, Geoffrey S.D.; Fullerton, Eric E.; Leighton, Chris; Macdonald, Allan H.; Ralph, Daniel C.; Arena, Dario A.; Dürr, Hermann A.; Fischer, Peter; Grollier, Julie; Heremans, Joseph P.; Jungwirth, Tomas; Kimel, Alexey V.; Koopmans, B.; Krivorotov, Ilya N.; May, Steven J.; Petford-Long, Amanda K.; Rondinelli, James M.; Samarth, Nitin; Schuller, Ivan K.; Slavin, Andrei N.; Stiles, Mark D.; Tchernyshyov, Oleg; Thiaville, André; Zink, Barry L.

2017-01-01

This article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on

Manager l'interface. Approche par la complexité du processus collaboratif de conception, d'intégration et de réalisation : modèle transactionnel de l'acteur d'interface et dynamique des espaces d'échanges

CERN Document Server

Nicquevert, Bertrand

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 dialogical, 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...

Thermal transport across solid-solid interfaces enhanced by pre-interface isotope-phonon scattering

Science.gov (United States)

Lee, Eungkyu; Luo, Tengfei

2018-01-01

Thermal transport across solid interfaces can play critical roles in the thermal management of electronics. In this letter, we use non-equilibrium molecular dynamics simulations to investigate the isotope effect on the thermal transport across SiC/GaN interfaces. It is found that engineered isotopes (e.g., 10% 15N or 71Ga) in the GaN layer can increase the interfacial thermal conductance compared to the isotopically pure case by as much as 23%. Different isotope doping features, such as the isotope concentration, skin depth of the isotope region, and its distance from the interface, are investigated, and all of them lead to increases in thermal conductance. Studies of spectral temperatures of phonon modes indicate that interfacial thermal transport due to low-frequency phonons (transport. This work may provide insights into interfacial thermal transport and useful guidance to practical material design.

Stability assessment of a multi-port power electronic interface for hybrid micro-grid applications

Science.gov (United States)

Shamsi, Pourya

Migration to an industrial society increases the demand for electrical energy. Meanwhile, social causes for preserving the environment and reducing pollutions seek cleaner forms of energy sources. Therefore, there has been a growth in distributed generation from renewable sources in the past decade. Existing regulations and power system coordination does not allow for massive integration of distributed generation throughout the grid. Moreover, the current infrastructures are not designed for interfacing distributed and deregulated generation. In order to remedy this problem, a hybrid micro-grid based on nano-grids is introduced. This system consists of a reliable micro-grid structure that provides a smooth transition from the current distribution networks to smart micro-grid systems. Multi-port power electronic interfaces are introduced to manage the local generation, storage, and consumption. Afterwards, a model for this micro-grid is derived. Using this model, the stability of the system under a variety of source and load induced disturbances is studied. Moreover, pole-zero study of the micro-grid is performed under various loading conditions. An experimental setup of this micro-grid is developed, and the validity of the model in emulating the dynamic behavior of the system is verified. This study provides a theory for a novel hybrid micro-grid as well as models for stability assessment of the proposed micro-grid.

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.

An interface tracking model for droplet electrocoalescence.

Energy Technology Data Exchange (ETDEWEB)

Erickson, Lindsay Crowl

2013-09-01

This report describes an Early Career Laboratory Directed Research and Development (LDRD) project to develop an interface tracking model for droplet electrocoalescence. Many fluid-based technologies rely on electrical fields to control the motion of droplets, e.g. microfluidic devices for high-speed droplet sorting, solution separation for chemical detectors, and purification of biodiesel fuel. Precise control over droplets is crucial to these applications. However, electric fields can induce complex and unpredictable fluid dynamics. Recent experiments (Ristenpart et al. 2009) have demonstrated that oppositely charged droplets bounce rather than coalesce in the presence of strong electric fields. A transient aqueous bridge forms between approaching drops prior to pinch-off. This observation applies to many types of fluids, but neither theory nor experiments have been able to offer a satisfactory explanation. Analytic hydrodynamic approximations for interfaces become invalid near coalescence, and therefore detailed numerical simulations are necessary. This is a computationally challenging problem that involves tracking a moving interface and solving complex multi-physics and multi-scale dynamics, which are beyond the capabilities of most state-of-the-art simulations. An interface-tracking model for electro-coalescence can provide a new perspective to a variety of applications in which interfacial physics are coupled with electrodynamics, including electro-osmosis, fabrication of microelectronics, fuel atomization, oil dehydration, nuclear waste reprocessing and solution separation for chemical detectors. We present a conformal decomposition finite element (CDFEM) interface-tracking method for the electrohydrodynamics of two-phase flow to demonstrate electro-coalescence. CDFEM is a sharp interface method that decomposes elements along fluid-fluid boundaries and uses a level set function to represent the interface.

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.

Neural dynamics in reconfigurable silicon.

Science.gov (United States)

Basu, A; Ramakrishnan, S; Petre, C; Koziol, S; Brink, S; Hasler, P E

2010-10-01

A neuromorphic analog chip is presented that is capable of implementing massively parallel neural computations while retaining the programmability of digital systems. We show measurements from neurons with Hopf bifurcations and integrate and fire neurons, excitatory and inhibitory synapses, passive dendrite cables, coupled spiking neurons, and central pattern generators implemented on the chip. This chip provides a platform for not only simulating detailed neuron dynamics but also uses the same to interface with actual cells in applications such as a dynamic clamp. There are 28 computational analog blocks (CAB), each consisting of ion channels with tunable parameters, synapses, winner-take-all elements, current sources, transconductance amplifiers, and capacitors. There are four other CABs which have programmable bias generators. The programmability is achieved using floating gate transistors with on-chip programming control. The switch matrix for interconnecting the components in CABs also consists of floating-gate transistors. Emphasis is placed on replicating the detailed dynamics of computational neural models. Massive computational area efficiency is obtained by using the reconfigurable interconnect as synaptic weights, resulting in more than 50 000 possible 9-b accurate synapses in 9 mm(2).

Coherent dynamics of plasma mirrors

Energy Technology Data Exchange (ETDEWEB)

Thaury, C; George, H; Quere, F; Monot, P; Martin, Ph [CEA, DSM, IRAMIS, Serv Photons Atomes and Mol, F-91191 Gif Sur Yvette, (France); Loch, R [Univ Twente, Laser Phys and Nonlinear Opt Grp, Fac Sci and Technol, MESA Inst Nanotechnol, NL-7500 AE Enschede, (Netherlands); Geindre, J P [Ecole Polytech, Lab Pour Utilisat Lasers Intenses, CNRS, F-91128 Palaiseau, (France)

2008-07-01

Coherent ultrashort X-ray pulses provide new ways to probe matter and its ultrafast dynamics. One of the promising paths to generate these pulses consists of using a nonlinear interaction with a system to strongly and periodically distort the waveform of intense laser fields, and thus produce high-order harmonics. Such distortions have so far been induced by using the nonlinear polarizability of atoms, leading to the production of atto-second light bursts, short enough to study the dynamics of electrons in matter. Shorter and more intense atto-second pulses, together with higher harmonic orders, are expected by reflecting ultra intense laser pulses on a plasma mirror - a dense (approximate to 10{sup 23} electrons cm{sup -3}) plasma with a steep interface. However, short-wavelength-light sources produced by such plasmas are known to generally be incoherent. In contrast, we demonstrate that like in usual low-intensity reflection, the coherence of the light wave is preserved during harmonic generation on plasma mirrors. We then exploit this coherence for interferometric measurements and thus carry out a first study of the laser-driven coherent dynamics of the plasma electrons. (authors)

Dynamical mechanism of symmetry breaking and particle mass generation in gauge field theories

International Nuclear Information System (INIS)

Miranskij, V.A.; Fomin, P.I.

1985-01-01

The dynamics of the spotaneous symmetry breaking and the particle mass generation in gauge theories with no fundamental scalar fields is considered. The emphasis is on the consideration of the symmetry breaking mechanism connected with the dynamics of the supercritical Coulomb-like forces caused by the gauge boson exchange between fermions. This mechanism is applied to different gauge theories, in particular, to the description of the spontaneous chira symmetry breaking in quantum chromodynamics. The mass relations for pseudoscalar meson nonet are obtained and it is shown that this mechanism resuls in the dynamical realisation of the hypothesis of the partial conservation of the axial-vector currents. The qualitative description of scalar mesons is given. The nature of the ultraviolet divergencies in quantum electrodynamics (QED) is investigated from the viewpoint of the dynamics of the fermion mass generation. The mechanism of the appearance of the additional (in comparison with perturbation theory) ultraviolet divergencies in QED with large bare coupling constant is indicated. The physical phenomenon underlying this mechanism is identified as the field theory analogue of the quantum mechanical ''fall into the centre'' (collapse) phenomenon. The similr phenomenon is shown to take place in some two-dimensional quantum field models. The dynamics of the bifermion condensates formation in tumblin gauge theories is briefly discussed

Nonlinear Scattering from Partially Closed Cracks and Imperfect Interfaces

International Nuclear Information System (INIS)

Pecorari, Claudio

2004-05-01

This project has investigated the potential offered by nonlinear scattering phenomena to detect stress-corrosion, surface-breaking cracks, and regions of extended interfaces which are often invisible to conventional inspection methods because of their partial closure and/or the high background noise generated by the surrounding microstructure. The investigation has looked into the basic physics of the interaction between ultrasonic waves and rough surfaces in contact, since the latter offers a prototypical example of a mechanical system which is characterized by a dynamics similar to that of a partially closed crack. To this end, three fundamental mechanisms which may be activated by an inspecting ultrasonic wave have been considered. The first mechanism is described by the Hertz force law which governs the interaction between asperities in contact that are subjected to a normal load. The second mechanism considers the dynamics of two spherical asperities subjected to an oscillating tangential load. To this end, the model developed by Mindlin and Deresiewizc has been used. The third mechanism accounts for the effect of forces of adhesion, and can be described by a model developed by Greenwood and Johnson. The validity of this model is rather general and covers the extreme cases of very soft and very rigid contacts. This model aims at describing the effect of fluid layers with thickness of atomic size, which may be present within a crack. Statistical models accounting for the topography of the two rough surfaces in contact have been developed, and the macroscopic stiffness of the interface recovered. These results have been used to formulate effective boundary conditions to be enforced at the interface, and the reflection and transmission problem has been solved in a variety of situations of experimental significance. The main conclusion of this part of the project is that the second harmonic component is the dominant feature of the nonlinear response of an

Dynamic modelling of Industrial Heavy Water Plant

International Nuclear Information System (INIS)

Teruel, F.E.

1997-01-01

The dynamic behavior of the isotopic enrichment unites of the Industrial Heavy Water Plant, located in Arroyito, Neuquen, Argentina, was modeled and simulated in the present work. Dynamic models of the chemical and isotopic interchange processes existent in the plant, were developed. This served as a base to obtain representative models of the different unit and control systems. The developed models were represented in a modular code for each unit. Each simulator consists of approximately one hundred non-linear-first-order differential equations and some other algebraic equation, which are time resolved by the code. The different simulators allow to change a big number of boundary conditions and the control systems set point for each simulation, so that the program become very versatile. The output of the code allows to see the evolution through time of the variables of interest. An interface which facilitates the use of the first enrichment stage simulator was developed. This interface allows an easy access to generate wished events during the simulation and includes the possibility to plot evolution of the variables involved. The obtained results agree with the expected tendencies. The calculated nominal steady state matches by the manufacturer. The different steady states obtained, agree with previous works. The times and tendencies involved in the transients generated by the program, are in good agreement with the experience obtained at the plant. Based in the obtained results, it is concluded that the characteristic times of the plant are determined by the masses involved in the process. Different characteristics in the system dynamic behavior were generated with the different simulators, and were validated by plant personnel. This work allowed to understand the different process involved in the heavy water manufacture, and to develop a very useful tool for the personnel of the plant. (author). 14 refs., figs., tabs. plant. (author). 14 refs., figs., tabs

Dynamic analysis of combined photovoltaic source and synchronous generator connected to power grid

Science.gov (United States)

Mahabal, Divya

In the world of expanding economy and technology, the energy demand is likely to increase even with the global efforts of saving and increasing energy efficiency. Higher oil prices, effects of greenhouse gases, and concerns over other environmental impacts gave way to Distributed Generation (DG). With adequate awareness and support, DG's can meet these rising energy demands at lower prices compared to conventional methods. Extensive research is taking place in different areas like fuel cells, photovoltaic cells, wind turbines, and gas turbines. DG's when connected to a grid increase the overall efficiency of the power grid. It is believed that three-fifth of the world's electricity would account for renewable energy by middle of 21st century. This thesis presents the dynamic analysis of a grid connected photovoltaic (PV) system and synchronous generator. A grid is considered as an infinite bus. The photovol-taic system and synchronous generator act as small scale distributed energy resources. The output of the photovoltaic system depends on the light intensity, temperature, and irradiance levels of sun. The maximum power point tracking and DC/AC converter are also modeled for the photovoltaic system. The PV system is connected to the grid through DC/AC system. Different combinations of PV and synchronous generator are modeled with the grid to study the dynamics of the proposed system. The dynamics of the test system is analyzed by subjecting the system to several disturbances under various conditions. All modules are individually modeled and con-nected using MATLAB/Simulink software package. Results from the study show that, as the penetration of renewable energy sources like PV increases into the power system, the dynamics of the system becomes faster. When considering cases such as load switching, PV cannot deliver more power as the performance of PV depends on environmental conditions. Synchronous generator in power system can produce the required amount of

Control system oriented human interface

International Nuclear Information System (INIS)

Barale, P.; Jacobson, V.; Kilgore, R.; Rondeau, D.

1976-11-01

The on-line control system interface for magnet beam steering and focusing in the Bevalac is described. An Aydin model 5205B display generator was chosen. This display generator will allow the computer to completely rewrite a monitor screen in less than 50 ms and is also capable of controlling a color monitor

Charge-carrier dynamics in polycrystalline thin-film CuIn{sub 1−x}Ga{sub x}Se{sub 2} photovoltaic devices after pulsed laser excitation: Interface and space-charge region analysis

Energy Technology Data Exchange (ETDEWEB)

Kuciauskas, Darius; Li, Jian V.; Kanevce, Ana; Guthrey, Harvey; Contreras, Miguel; Pankow, Joel; Dippo, Pat; Ramanathan, Kannan [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401-3305 (United States)

2015-05-14

We used time-resolved photoluminescence (TRPL) spectroscopy to analyze time-domain and spectral-domain charge-carrier dynamics in CuIn{sub 1−x}Ga{sub x}Se{sub 2} (CIGS) photovoltaic (PV) devices. This new approach allowed detailed characterization for the CIGS/CdS buffer interface and for the space-charge region. We find that dynamics at the interface is dominated by diffusion, where the diffusion rate is several times greater than the thermionic emission or interface recombination rate. In the space-charge region, the electric field of the pn junction has the largest effect on the carrier dynamics. Based on the minority-carrier (electron) drift-rate dependence on the electric field strength, we estimated drift mobility in compensated CuIn{sub 1−x}Ga{sub x}Se{sub 2} (with x ≈ 0.3) as 22 ± 2 cm{sup 2}(Vs){sup −1}. Analysis developed in this study could be applied to evaluate interface and junction properties of PV and other electronic devices. For CIGS PV devices, TRPL spectroscopy could contribute to understanding effects due to absorber compositional grading, which is one of the focus areas in developing record-efficiency CIGS solar cells.

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.

Biomimetic approaches with smart interfaces for bone regeneration.