Interfacing a General Purpose Fluid Network Flow Program with the SINDA/G Thermal Analysis Program

NASA Technical Reports Server (NTRS)

Schallhorn, Paul; Popok, Daniel

1999-01-01

A general purpose, one dimensional fluid flow code is currently being interfaced with the thermal analysis program Systems Improved Numerical Differencing Analyzer/Gaski (SINDA/G). The flow code, Generalized Fluid System Simulation Program (GFSSP), is capable of analyzing steady state and transient flow in a complex network. The flow code is capable of modeling several physical phenomena including compressibility effects, phase changes, body forces (such as gravity and centrifugal) and mixture thermodynamics for multiple species. The addition of GFSSP to SINDA/G provides a significant improvement in convective heat transfer modeling for SINDA/G. The interface development is conducted in multiple phases. This paper describes the first phase of the interface which allows for steady and quasi-steady (unsteady solid, steady fluid) conjugate heat transfer modeling.

Charge transfer kinetics at the solid-solid interface in porous electrodes

NASA Astrophysics Data System (ADS)

Bai, Peng; Bazant, Martin Z.

2014-04-01

Interfacial charge transfer is widely assumed to obey the Butler-Volmer kinetics. For certain liquid-solid interfaces, the Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report a simple method to extract the charge transfer rates in carbon-coated LiFePO4 porous electrodes from chronoamperometry experiments, obtaining curved Tafel plots that contradict the Butler-Volmer equation but fit the Marcus-Hush-Chidsey prediction over a range of temperatures. The fitted reorganization energy matches the Born solvation energy for electron transfer from carbon to the iron redox site. The kinetics are thus limited by electron transfer at the solid-solid (carbon-LixFePO4) interface rather than by ion transfer at the liquid-solid interface, as previously assumed. The proposed experimental method generalizes Chidsey’s method for phase-transforming particles and porous electrodes, and the results show the need to incorporate Marcus kinetics in modelling batteries and other electrochemical systems.

Experimental and Numerical Study of the Evaporation of Water at Low Pressures.

PubMed

Kazemi, Mohammad Amin; Nobes, David S; Elliott, Janet A W

2017-05-09

Although evaporation is considered to be a surface phenomenon, the rate of molecular transport across a liquid-vapor boundary is strongly dependent on the coupled fluid dynamics and heat transfer in the bulk fluids. Recent experimental thermocouple measurements of the temperature field near the interface of evaporating water into its vapor have begun to show the role of heat transfer in evaporation. However, the role of fluid dynamics has not been explored sufficiently. Here, we have developed a mathematical model to describe the coupling of the heat, mass, and momentum transfer in the fluids with the transport phenomena at the interface. The model was used to understand the experimentally obtained velocity field in the liquid and temperature profiles in the liquid and vapor, in evaporation from a concave meniscus for various vacuum pressures. By using the model, we have shown that an opposing buoyancy flow suppressed the thermocapillary flow in the liquid during evaporation at low pressures in our experiments. As such, in the absence of thermocapillary convection, the evaporation is controlled by heat transfer to the interface, and the predicted behavior of the system is independent of choosing between the existing theoretical expressions for evaporation flux. Furthermore, we investigated the temperature discontinuity at the interface and confirmed that the discontinuity strongly depends on the heat flux from the vapor side, which depends on the geometrical shape of the interface.

Redox chemistry at liquid/liquid interfaces

NASA Technical Reports Server (NTRS)

Volkov, A. G.; Deamer, D. W.

1997-01-01

The interface between two immiscible liquids with immobilized photosynthetic pigments can serve as the simplest model of a biological membrane convenient for the investigation of photoprocesses accompanied by spatial separation of charges. As it follows from thermodynamics, if the resolvation energies of substrates and products are very different, the interface between two immiscible liquids may act as a catalyst. Theoretical aspects of charge transfer reactions at oil/water interfaces are discussed. Conditions under which the free energy of activation of the interfacial reaction of electron transfer decreases are established. The activation energy of electron transfer depends on the charges of the reactants and dielectric permittivity of the non-aqueous phase. This can be useful when choosing a pair of immiscible solvents to decrease the activation energy of the reaction in question or to inhibit an undesired process. Experimental interfacial catalytic systems are discussed. Amphiphilic molecules such as chlorophyll or porphyrins were studied as catalysts of electron transfer reactions at the oil/water interface.

Numerical Modeling of Fluid Flow, Heat Transfer and Arc-Melt Interaction in Tungsten Inert Gas Welding

NASA Astrophysics Data System (ADS)

Li, Linmin; Li, Baokuan; Liu, Lichao; Motoyama, Yuichi

2017-04-01

The present work develops a multi-region dynamic coupling model for fluid flow, heat transfer and arc-melt interaction in tungsten inert gas (TIG) welding using the dynamic mesh technique. The arc-weld pool unified model is developed on basis of magnetohydrodynamic (MHD) equations and the interface is tracked using the dynamic mesh method. The numerical model for arc is firstly validated by comparing the calculated temperature profiles and essential results with the former experimental data. For weld pool convection solution, the drag, Marangoni, buoyancy and electromagnetic forces are separately validated, and then taken into account. Moreover, the model considering interface deformation is adopted in a stationary TIG welding process with SUS304 stainless steel and the effect of interface deformation is investigated. The depression of weld pool center and the lifting of pool periphery are both predicted. The results show that the weld pool shape calculated with considering the interface deformation is more accurate.

Micro-mechanical damage of trabecular bone-cement interface under selected loading conditions: a finite element study.

PubMed

Zhang, Qing-Hang; Tozzi, Gianluca; Tong, Jie

2014-01-01

In this study, two micro finite element models of trabecular bone-cement interface developed from high resolution computed tomography (CT) images were loaded under compression and validated using the in situ experimental data. The models were then used under tension and shear to examine the load transfer between the bone and cement and the micro damage development at the bone-cement interface. In addition, one models was further modified to investigate the effect of cement penetration on the bone-cement interfacial behaviour. The simulated results show that the load transfer at the bone-cement interface occurred mainly in the bone cement partially interdigitated region, while the fully interdigitated region seemed to contribute little to the mechanical response. Consequently, cement penetration beyond a certain value would seem to be ineffective in improving the mechanical strength of trabecular bone-cement interface. Under tension and shear loading conditions, more cement failures were found in denser bones, while the cement damage is generally low under compression.

A simple model for the prediction of the discrete stiffness states of a homogeneous electrostatically tunable multi-layer beam

NASA Astrophysics Data System (ADS)

Bergamini, A.; Christen, R.; Motavalli, M.

2007-04-01

The adaptive modification of the mechanical properties of structures has been described as a key to a number of new or enhanced technologies, ranging from prosthetics to aerospace applications. Previous work reported the electrostatic tuning of the bending stiffness of simple sandwich structures by modifying the shear stress transfer parameters at the interface between faces and the compliant core of the sandwich. For this purpose, the choice of a sandwich structure presented considerable experimental advantages, such as the ability to obtain a large increase in stiffness by activating just two interfaces between the faces and the core of the beam. The hypothesis the development of structures with tunable bending stiffness is based on, is that by applying a normal stress at the interface between two layers of a multi-layer structure it is possible to transfer shear stresses from one layer to the other by means of adhesion or friction forces. The normal stresses needed to generate adhesion or friction can be generated by an electrostatic field across a dielectric layer interposed between the layers of a structure. The shear stress in the cross section of the structure (e.g. a beam) subjected to bending forces is transferred in full, if sufficiently large normal stresses and an adequate friction coefficient at the interface are given. Considering beams with a homogeneous cross-section, in which all layers are made of the same material and have the same width, eliminates the need to consider parameters such as the shear modulus of the material and the shear stiffness of the core, thus making the modelling work easier and the results more readily understood. The goal of the present work is to describe a numerical model of a homogeneous multi-layer beam. The model is validated against analytical solutions for the extreme cases of interaction at the interface (no friction and a high level of friction allowing for full shear stress transfer). The obtained model is used to better understand the processes taking place at the interfaces between layers, demonstrate the existence of discrete stiffness states and to find guidance for the selection of suitable dielectric layers for the generation of the electrostatic normal stresses needed for the shear stress transfer at the interface.

Investigating molecule-semiconductor interfaces with nonlinear spectroscopies

NASA Astrophysics Data System (ADS)

Giokas, Paul George

Knowledge of electronic structures and transport mechanisms at molecule-semiconductor interfaces is motivated by their ubiquity in photoelectrochemical cells. In this dissertation, optical spectroscopies are used uncover the influence of electronic coupling, coherent vibrational motion, and molecular geometry, and other factors on dynamics initiated by light absorption at such interfaces. These are explored for a family of ruthenium bipyridyl chromophores bound to titanium dioxide. Transient absorption measurements show molecular singlet state electron injection in 100 fs or less. Resonance Raman intensity analysis suggests the electronic excitations possess very little charge transfer character. The connections drawn in this work between molecular structure and photophysical behavior contribute to the general understanding of photoelectrochemical cells. Knowledge of binding geometry in nanocrystalline films is challenged by heterogeneity of semiconductor surfaces. Polarized resonance Raman spectroscopy is used to characterize the ruthenium chromophore family on single crystal titanium dioxide . Chromophores display a broad distribution of molecular geometries at the interface, with increased variation in binding angle due to the presence of a methylene bridge, as well as additional phosphonate anchors. This result implies multiple binding configurations for chromophores which incorporate multiple phosphonate ligands, and indicates the need for careful consideration when developing surface-assembled chromophore-catalyst cells. Electron transfer transitions occurring on the 100 fs time scale challenge conventional second-order approximations made when modeling these reactions. A fourth-order perturbative model which includes the relationship between coincident electron transfer and nuclear relaxation processes is presented. Insights provided by the model are illustrated for a two-level donor molecule. The presented fourth-order rate formula constitutes a rigorous and intuitive framework for understanding sub-picosecond photoinduced electron transfer dynamics. Charge transfer systems fit by this model include catechol-sensitized titanium dioxide nanoparticles and a closely-related molecular complex. These systems exhibit vibrational coherence coincident with back-electron transfer in the first picosecond after excitation, which suggests that intramolecular nuclear motion strongly influences the electronic transfer process and plays an important role in the dynamics of interfacial systems following light absorption.

Model Implementation of Boron Removal Using CaCl2-CaO-SiO2 Slag System for Solar-Grade Silicon

NASA Astrophysics Data System (ADS)

Chen, Hui; Wang, Ye; Zheng, Wenjia; Li, Qincan; Yuan, Xizhi; Morita, Kazuki

2017-12-01

A new CaCl2-CaO-SiO2 slag system was recently proposed to remove boron from metallurgy-grade silicon by oxidized chlorination and evaporation. To further investigate the boron transformation process at a high temperature, a model implementation to present the transfer of boron from molten silicon to the gas phase via slag is introduced. Heat transfer, fluid flow, the chemical reactions at the interface and surface, the mass transfer and diffusion of boron in the molten silicon and slag, and the evaporation of BOCl and CaCl2 were coupled in this model. After the confirmation of the thermal field, other critical parameters, including the boron partition ratios ( L B) for this slag from 1723 K to 1823 K (1450 °C to 1550 °C), the thicknesses of the velocity boundary layer at the surface and interface, the mass transfer coefficients of the boundary layer at the surface and interface, and partial pressure of BOCl in the gas phase were analyzed to determine the rate-limiting step. To verify this model implementation, boron removal experiments were carried out at various temperatures and with various initial mass ratios of slag to silicon ( μ). The evaporation rate of CaCl2 was also measured by thermogravimetry analysis (TGA).

Spatial distribution of transferred charges across the heterointerface between perovskite transition metal oxides LaNiO{sub 3} and LaMnO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kitamura, Miho; Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization; Horiba, Koji

2016-03-14

To investigate the interfacial charge-transfer phenomena between perovskite transition metal oxides LaNiO{sub 3} (LNO) and LaMnO{sub 3} (LMO), we have performed in situ x-ray absorption spectroscopy (XAS) measurements on LNO/LMO multilayers. The Ni-L{sub 2,3} and Mn-L{sub 2,3} XAS spectra clearly show the occurrence of electron transfer from Mn to Ni ions in the interface region. Detailed analysis of the thickness dependence of these XAS spectra has revealed that the spatial distribution of the transferred charges across the interface is significantly different between the two constituent layers. The observed spatial distribution is presumably described by the charge spreading model that treatsmore » the transfer integral between neighboring transition metal ions and the Coulomb interaction, rather than the Thomas–Fermi screening model.« less

A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

NASA Astrophysics Data System (ADS)

Dalgicdir, Cahit; Sensoy, Ozge; Peter, Christine; Sayar, Mehmet

2013-12-01

One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties.

Modeling of Rapid Solidification with Undercooling Effect During Droplet Flattening on a Substrate in Coating Formation

NASA Astrophysics Data System (ADS)

Shukla, Rajesh Kumar; Patel, Virendra; Kumar, Arvind

2018-02-01

The coating deposit on the substrate in thermal spray coating process develops by solidification of individual molten particle which impacts, flattens and solidifies on the surface of the substrate. Droplet flattening and solidification typically involves rapid cooling. In this paper, a model for non-equilibrium rapid solidification of a molten droplet spreading onto a substrate is presented. Transient flow during droplet impact and its subsequent spreading is considered using the volume of fluid surface tracking method which was fully coupled with the rapid solidification model. The rapid solidification model includes undercooling, nucleation, interface tracking, non-equilibrium solidification kinetics and combined heat transfer and fluid flow as required to treat a non-stagnant splat formed from droplet flattening. The model is validated with the literature results on stagnant splats. Subsequently, using the model the characteristics of the rapidly solidifying interface for non-stagnant splat, such as interface velocity and interface temperature, are described and the effect of undercooling and interfacial heat transfer coefficient are highlighted. In contrast to the stagnant splat, the non-stagnant splat considered in this study displays interesting features in the rapidly solidifying interface. These are attributed to droplet thinning and droplet recoiling that occur during the droplet spreading process.

Head flying characteristics in heat assisted magnetic recording considering various nanoscale heat transfer models

NASA Astrophysics Data System (ADS)

Hu, Yueqiang; Wu, Haoyu; Meng, Yonggang; Wang, Yu; Bogy, David

2018-01-01

The thermal issues in heat-assisted magnetic recording (HAMR) technology have drawn much attention in the recent literature. In this paper, the head flying characteristics and thermal performance of a HAMR system during the touch-down process considering different nanoscale heat transfer models across the head-disk interface are numerically studied. An optical-thermal-mechanical coupled model is first described. The coupling efficiency of the near field transducer is found to be dependent on the head disk clearance. The shortcomings of a constant disk-temperature model are investigated, which reveals the importance of considering the disk temperature as a variable. A study of the head flying on the disk is carried out using an air conduction model and additional near-field heat transfer models. It is shown that when the head disk interface is filled with a solid material caused by the laser-induced accumulation, the heat transfer coefficient can become unexpectedly large and the head's temperature can rise beyond desirable levels. Finally, the additional head protrusion due to the laser heating is investigated.

Lattice Boltzmann formulation for conjugate heat transfer in heterogeneous media.

PubMed

Karani, Hamid; Huber, Christian

2015-02-01

In this paper, we propose an approach for studying conjugate heat transfer using the lattice Boltzmann method (LBM). The approach is based on reformulating the lattice Boltzmann equation for solving the conservative form of the energy equation. This leads to the appearance of a source term, which introduces the jump conditions at the interface between two phases or components with different thermal properties. The proposed source term formulation conserves conductive and advective heat flux simultaneously, which makes it suitable for modeling conjugate heat transfer in general multiphase or multicomponent systems. The simple implementation of the source term approach avoids any correction of distribution functions neighboring the interface and provides an algorithm that is independent from the topology of the interface. Moreover, our approach is independent of the choice of lattice discretization and can be easily applied to different advection-diffusion LBM solvers. The model is tested against several benchmark problems including steady-state convection-diffusion within two fluid layers with parallel and normal interfaces with respect to the flow direction, unsteady conduction in a three-layer stratified domain, and steady conduction in a two-layer annulus. The LBM results are in excellent agreement with analytical solution. Error analysis shows that our model is first-order accurate in space, but an extension to a second-order scheme is straightforward. We apply our LBM model to heat transfer in a two-component heterogeneous medium with a random microstructure. This example highlights that the method we propose is independent of the topology of interfaces between the different phases and, as such, is ideally suited for complex natural heterogeneous media. We further validate the present LBM formulation with a study of natural convection in a porous enclosure. The results confirm the reliability of the model in simulating complex coupled fluid and thermal dynamics in complex geometries.

Interfacial Micromechanics in Fibrous Composites: Design, Evaluation, and Models

PubMed Central

Lei, Zhenkun; Li, Xuan; Qin, Fuyong; Qiu, Wei

2014-01-01

Recent advances of interfacial micromechanics in fiber reinforced composites using micro-Raman spectroscopy are given. The faced mechanical problems for interface design in fibrous composites are elaborated from three optimization ways: material, interface, and computation. Some reasons are depicted that the interfacial evaluation methods are difficult to guarantee the integrity, repeatability, and consistency. Micro-Raman study on the fiber interface failure behavior and the main interface mechanical problems in fibrous composites are summarized, including interfacial stress transfer, strength criterion of interface debonding and failure, fiber bridging, frictional slip, slip transition, and friction reloading. The theoretical models of above interface mechanical problems are given. PMID:24977189

One-dimensional pressure transfer models for acoustic-electric transmission channels

NASA Astrophysics Data System (ADS)

Wilt, K. R.; Lawry, T. J.; Scarton, H. A.; Saulnier, G. J.

2015-09-01

A method for modeling piezoelectric-based ultrasonic acoustic-electric power and data transmission channels is presented. These channels employ piezoelectric disk transducers to convey signals across a series of physical layers using ultrasonic waves. This model decomposes the mechanical pathway of the signal into individual ultrasonic propagation layers which are generally independent of the layer's adjacent domains. Each layer is represented by a two-by-two traveling pressure wave transfer matrix which relates the forward and reverse pressure waves on one side of the layer to the pressure waves on the opposite face, where each face is assumed to be in contact with a domain of arbitrary reference acoustic impedance. A rigorous implementation of ultrasonic beam spreading is introduced and implemented within applicable domains. Compatible pressure-wave models for piezoelectric transducers are given, which relate the electric voltage and current interface of the transducer to the pressure waves on one mechanical interface while also allowing for passive acoustic loading of the secondary mechanical interface. It is also shown that the piezoelectric model's electrical interface is compatible with transmission line parameters (ABCD-parameters), allowing for connection of electronic components and networks. The model is shown to be capable of reproducing the behavior of realistic physical channels.

High-level user interfaces for transfer function design with semantics.

PubMed

Salama, Christof Rezk; Keller, Maik; Kohlmann, Peter

2006-01-01

Many sophisticated techniques for the visualization of volumetric data such as medical data have been published. While existing techniques are mature from a technical point of view, managing the complexity of visual parameters is still difficult for non-expert users. To this end, this paper presents new ideas to facilitate the specification of optical properties for direct volume rendering. We introduce an additional level of abstraction for parametric models of transfer functions. The proposed framework allows visualization experts to design high-level transfer function models which can intuitively be used by non-expert users. The results are user interfaces which provide semantic information for specialized visualization problems. The proposed method is based on principal component analysis as well as on concepts borrowed from computer animation.

Compaction-Based Deformable Terrain Model as an Interface for Real-Time Vehicle Dynamics Simulations

DTIC Science & Technology

2013-04-16

to vehicular loads, and the resulting visco-elastic-plastic stress/strain on the affected soil volume. Pedo transfer functions allow for the...resulting visco-elastic-plastic stress/strain on the affected soil volume. Pedo transfer functions allow for the calculation of the soil mechanics model

Charge transfer at organic-inorganic interfaces—Indoline layers on semiconductor substrates

NASA Astrophysics Data System (ADS)

Meyenburg, I.; Falgenhauer, J.; Rosemann, N. W.; Chatterjee, S.; Schlettwein, D.; Heimbrodt, W.

2016-12-01

We studied the electron transfer from excitons in adsorbed indoline dye layers across the organic-inorganic interface. The hybrids consist of indoline derivatives on the one hand and different inorganic substrates (TiO2, ZnO, SiO2(0001), fused silica) on the other. We reveal the electron transfer times from excitons in dye layers to the organic-inorganic interface by analyzing the photoluminescence transients of the dye layers after femtosecond excitation and applying kinetic model calculations. A correlation between the transfer times and four parameters have been found: (i) the number of anchoring groups, (ii) the distance between the dye and the organic-inorganic interface, which was varied by the alkyl-chain lengths between the carboxylate anchoring group and the dye, (iii) the thickness of the adsorbed dye layer, and (iv) the level alignment between the excited dye ( π* -level) and the conduction band minimum of the inorganic semiconductor.

Role of coherence and delocalization in photo-induced electron transfer at organic interfaces

NASA Astrophysics Data System (ADS)

Abramavicius, V.; Pranculis, V.; Melianas, A.; Inganäs, O.; Gulbinas, V.; Abramavicius, D.

2016-09-01

Photo-induced charge transfer at molecular heterojunctions has gained particular interest due to the development of organic solar cells (OSC) based on blends of electron donating and accepting materials. While charge transfer between donor and acceptor molecules can be described by Marcus theory, additional carrier delocalization and coherent propagation might play the dominant role. Here, we describe ultrafast charge separation at the interface of a conjugated polymer and an aggregate of the fullerene derivative PCBM using the stochastic Schrödinger equation (SSE) and reveal the complex time evolution of electron transfer, mediated by electronic coherence and delocalization. By fitting the model to ultrafast charge separation experiments, we estimate the extent of electron delocalization and establish the transition from coherent electron propagation to incoherent hopping. Our results indicate that even a relatively weak coupling between PCBM molecules is sufficient to facilitate electron delocalization and efficient charge separation at organic interfaces.

Development of a model for on-line control of crystal growth by the AHP method

NASA Astrophysics Data System (ADS)

Gonik, M. A.; Lomokhova, A. V.; Gonik, M. M.; Kuliev, A. T.; Smirnov, A. D.

2007-05-01

The possibility to apply a simplified 2D model for heat transfer calculations in crystal growth by the axial heat close to phase interface (AHP) method is discussed in this paper. A comparison with global heat transfer calculations with the CGSim software was performed to confirm the accuracy of this model. The simplified model was shown to provide adequate results for the shape of the melt-crystal interface and temperature field in an opaque (Ge) and a transparent crystal (CsI:Tl). The model proposed is used for identification of the growth setup as a control object, for synthesis of a digital controller (PID controller at the present stage) and, finally, in on-line simulations of crystal growth control.

About the Role of the Bottleneck/Cork Interface on Oxygen Transfer.

PubMed

Lagorce-Tachon, Aurélie; Karbowiak, Thomas; Paulin, Christian; Simon, Jean-Marc; Gougeon, Régis D; Bellat, Jean-Pierre

2016-09-07

The transfer of oxygen through a corked bottleneck was investigated using a manometric technique. First, the effect of cork compression on oxygen transfer was evaluated without considering the glass/cork interface. No significant effect of cork compression (at 23% strain, corresponding to the compression level of cork in a bottleneck for still wines) was noticeable on the effective diffusion coefficient of oxygen. The mean value of the effective diffusion coefficient is equal to 10(-8) m(2) s(-1), with a statistical distribution ranging from 10(-10) to 10(-7) m(2) s(-1), which is of the same order of magnitude as for the non-compressed cork. Then, oxygen transfer through cork compressed in a glass bottleneck was determined to assess the effect of the glass/cork interface. In the particular case of a gradient-imposed diffusion of oxygen through our model corked bottleneck system (dry cork without surface treatment; 200 and ∼0 hPa of oxygen on both sides of the sample), the mean effective diffusion coefficient is of 5 × 10(-7) m(2) s(-1), thus revealing the possible importance of the role of the glass/stopper interface in the oxygen transfer.

Modeling mass transfer and reaction of dilute solutes in a ternary phase system by the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Fu, Yu-Hang; Bai, Lin; Luo, Kai-Hong; Jin, Yong; Cheng, Yi

2017-04-01

In this work, we propose a general approach for modeling mass transfer and reaction of dilute solute(s) in incompressible three-phase flows by introducing a collision operator in lattice Boltzmann (LB) method. An LB equation was used to simulate the solute dynamics among three different fluids, in which the newly expanded collision operator was used to depict the interface behavior of dilute solute(s). The multiscale analysis showed that the presented model can recover the macroscopic transport equations derived from the Maxwell-Stefan equation for dilute solutes in three-phase systems. Compared with the analytical equation of state of solute and dynamic behavior, these results are proven to constitute a generalized framework to simulate solute distributions in three-phase flows, including compound soluble in one phase, compound adsorbed on single-interface, compound in two phases, and solute soluble in three phases. Moreover, numerical simulations of benchmark cases, such as phase decomposition, multilayered planar interfaces, and liquid lens, were performed to test the stability and efficiency of the model. Finally, the multiphase mass transfer and reaction in Janus droplet transport in a straight microchannel were well reproduced.

Role of direct electron-phonon coupling across metal-semiconductor interfaces in thermal transport via molecular dynamics.

PubMed

Lin, Keng-Hua; Strachan, Alejandro

2015-07-21

Motivated by significant interest in metal-semiconductor and metal-insulator interfaces and superlattices for energy conversion applications, we developed a molecular dynamics-based model that captures the thermal transport role of conduction electrons in metals and heat transport across these types of interface. Key features of our model, denoted eleDID (electronic version of dynamics with implicit degrees of freedom), are the natural description of interfaces and free surfaces and the ability to control the spatial extent of electron-phonon (e-ph) coupling. Non-local e-ph coupling enables the energy of conduction electrons to be transferred directly to the semiconductor/insulator phonons (as opposed to having to first couple to the phonons in the metal). We characterize the effect of the spatial e-ph coupling range on interface resistance by simulating heat transport through a metal-semiconductor interface to mimic the conditions of ultrafast laser heating experiments. Direct energy transfer from the conduction electrons to the semiconductor phonons not only decreases interfacial resistance but also increases the ballistic transport behavior in the semiconductor layer. These results provide new insight for experiments designed to characterize e-ph coupling and thermal transport at the metal-semiconductor/insulator interfaces.

Network Interface Specification for the T1 Microprocessor

DTIC Science & Technology

1994-05-01

features data transfer directly to/from processor registers, hardware dispatch directly to Active Message handlers (along with limited context...Implementation Choices 9 3.1 Overview .................................... 9 3.2 Context ..................................... 10 3.3 Data Transfer...details of the data transfer functional units, interconnect structure, and network operation. Application Layer Communication Model Communication

The role of charge transfer in the energy level alignment at the pentacene/C60 interface.

PubMed

Beltrán, J; Flores, F; Ortega, J

2014-03-07

Understanding the mechanism of energy level alignment at organic-organic interfaces is a crucial line of research to optimize applications in organic electronics. We address this problem for the C60-pentacene interface by performing local-orbital Density Functional Theory (DFT) calculations, including the effect of the charging energies on the energy gap of both organic materials. The results are analyzed within the induced density of interface states (IDIS) model. We find that the induced interface potential is in the range of 0.06-0.10 eV, in good agreement with the experimental evidence, and that such potential is mainly induced by the small, but non-negligible, charge transfer between the two compounds and the multipolar contribution associated with pentacene. We also suggest that an appropriate external intercompound potential could create an insulator-metal transition at the interface.

Parallel Fin ORU Thermal Interface for space applications. [Orbital Replaceable Unit

NASA Technical Reports Server (NTRS)

Stobb, C. A.; Limardo, Jose G.

1992-01-01

The Parallel Fin Thermal Interface has been developed as an Orbital Replaceable Unit (ORU) interface. The interface transfers heat from an ORU baseplate to a Heat Acquisition Plate (HAP) through pairs of fins sandwiched between insert plates that press against the fins with uniform pressure. The insert plates are spread apart for ORU baseplate separation and replacement. Two prototype interfaces with different fin dimensions were built (Model 140 and 380). Interfacing surface samples were found to have roughnesses of 56 to 89 nm. Conductance values of 267 to 420 W/sq m C were obtained for the 140 model in vacuum with interface pressures of 131 to 262 kPa (19 to 38 psi). Vacuum conductances ranging from 176 to 267 W/sq m F were obtained for the 380 model at interface pressures of 97 to 152 kPa (14 and 22 psi). Correlations from several sources were found to agree with test data within 20 percent using thermal math models of the interfaces.

Extensive domain motion and electron transfer in the human electron transferring flavoprotein.medium chain Acyl-CoA dehydrogenase complex.

PubMed

Toogood, Helen S; van Thiel, Adam; Basran, Jaswir; Sutcliffe, Mike J; Scrutton, Nigel S; Leys, David

2004-07-30

The crystal structure of the human electron transferring flavoprotein (ETF).medium chain acyl-CoA dehydrogenase (MCAD) complex reveals a dual mode of protein-protein interaction, imparting both specificity and promiscuity in the interaction of ETF with a range of structurally distinct primary dehydrogenases. ETF partitions the functions of partner binding and electron transfer between (i) the recognition loop, which acts as a static anchor at the ETF.MCAD interface, and (ii) the highly mobile redox active FAD domain. Together, these enable the FAD domain of ETF to sample a range of conformations, some compatible with fast interprotein electron transfer. Disorders in amino acid or fatty acid catabolism can be attributed to mutations at the protein-protein interface. Crucially, complex formation triggers mobility of the FAD domain, an induced disorder that contrasts with general models of protein-protein interaction by induced fit mechanisms. The subsequent interfacial motion in the MCAD.ETF complex is the basis for the interaction of ETF with structurally diverse protein partners. Solution studies using ETF and MCAD with mutations at the protein-protein interface support this dynamic model and indicate ionic interactions between MCAD Glu(212) and ETF Arg alpha(249) are likely to transiently stabilize productive conformations of the FAD domain leading to enhanced electron transfer rates between both partners.

Counter-extrapolation method for conjugate interfaces in computational heat and mass transfer.

PubMed

Le, Guigao; Oulaid, Othmane; Zhang, Junfeng

2015-03-01

In this paper a conjugate interface method is developed by performing extrapolations along the normal direction. Compared to other existing conjugate models, our method has several technical advantages, including the simple and straightforward algorithm, accurate representation of the interface geometry, applicability to any interface-lattice relative orientation, and availability of the normal gradient. The model is validated by simulating the steady and unsteady convection-diffusion system with a flat interface and the steady diffusion system with a circular interface, and good agreement is observed when comparing the lattice Boltzmann results with respective analytical solutions. A more general system with unsteady convection-diffusion process and a curved interface, i.e., the cooling process of a hot cylinder in a cold flow, is also simulated as an example to illustrate the practical usefulness of our model, and the effects of the cylinder heat capacity and thermal diffusivity on the cooling process are examined. Results show that the cylinder with a larger heat capacity can release more heat energy into the fluid and the cylinder temperature cools down slower, while the enhanced heat conduction inside the cylinder can facilitate the cooling process of the system. Although these findings appear obvious from physical principles, the confirming results demonstrates the application potential of our method in more complex systems. In addition, the basic idea and algorithm of the counter-extrapolation procedure presented here can be readily extended to other lattice Boltzmann models and even other computational technologies for heat and mass transfer systems.

Surfactant effects on heat transfer at gas/liquid interfaces

NASA Astrophysics Data System (ADS)

Lopez, J. M.; Hirsa, A. H.

2000-01-01

A formulation of a canonical model to elucidate the interplay and competition between three primary sources of heat and mass transfer in non-isothermal systems with gas/liquid interfaces is presented. The nonlinear interaction between (i) buoyancy driven flow in the bulk, (ii) thermal Marangoni flow at the gas/liquid interface, and (iii) surfactant Marangoni flow at the interface is considered. A numerical model of the Navier-Stokes and energy equations is being developed for a simple, axisymmetric flow geometry. The boundary conditions for the Navier-Stokes equations are functions of the intrinsic viscoelastic properties of the interface, specifically the surface tension and the surface viscosities. A flow geometry which is amenable to both experiments and computations for elucidating the separate effects of the three mechanisms consists of an annular region bounded by a stationary inner and an outer cylinder and floor, and a free surface. The flow is driven by the temperature difference between the inner and outer cylinder which are set independently, and the floor is insulated. The predictions of the model for earth-g can be compared to laboratory measurements of the velocity field, and the surface temperature distribution. The predictions of the model for arbitrary gravity may be subsequently tested in the microgravity environment. .

Heat transfer process during the crystallization of benzil grown by the Bridgman-Stockbarger method

NASA Astrophysics Data System (ADS)

Barvinschi, F.; Stanculescu, A.; Stanculescu, F.

2011-02-01

The temperature distribution and solid-liquid interface shape during benzil growth have been studied both experimentally and numerically. The heat transfer equation with appropriate boundary conditions has been solved by modelling a vertical Bridgman-Stockbarger growth configuration. Two models have been developed, namely a global numerical model and a pseudo-transient approximation in an ideal configuration.

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

NASA Technical Reports Server (NTRS)

Wilson, Michael A.; Pohorille, Andrew

1991-01-01

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

Kinetics-based phase change approach for VOF method applied to boiling flow

NASA Astrophysics Data System (ADS)

Cifani, Paolo; Geurts, Bernard; Kuerten, Hans

2014-11-01

Direct numerical simulations of boiling flows are performed to better understand the interaction of boiling phenomena with turbulence. The multiphase flow is simulated by solving a single set of equations for the whole flow field according to the one-fluid formulation, using a VOF interface capturing method. Interface terms, related to surface tension, interphase mass transfer and latent heat, are added at the phase boundary. The mass transfer rate across the interface is derived from kinetic theory and subsequently coupled with the continuum representation of the flow field. The numerical model was implemented in OpenFOAM and validated against 3 cases: evaporation of a spherical uniformly heated droplet, growth of a spherical bubble in a superheated liquid and two dimensional film boiling. The computational model will be used to investigate the change in turbulence intensity in a fully developed channel flow due to interaction with boiling heat and mass transfer. In particular, we will focus on the influence of the vapor bubble volume fraction on enhancing heat and mass transfer. Furthermore, we will investigate kinetic energy spectra in order to identify the dynamics associated with the wakes of vapor bubbles. Department of Applied Mathematics, 7500 AE Enschede, NL.

Active Control of Interface Shape During the Crystal Growth of Lead Bromide

NASA Technical Reports Server (NTRS)

Duval, W. M. B.; Batur, C.; Singh, N. B.

2003-01-01

A thermal model for predicting and designing the furnace temperature profile was developed and used for the crystal growth of lead bromide. The model gives the ampoule temperature as a function of the furnace temperature, thermal conductivity, heat transfer coefficients, and ampoule dimensions as variable parameters. Crystal interface curvature was derived from the model and it was compared with the predicted curvature for a particular furnace temperature and growth parameters. Large crystals of lead bromide were grown and it was observed that interface shape was in agreement with the shape predicted by this model.

Transfer of control system interface solutions from other domains to the thermal power industry.

PubMed

Bligård, L-O; Andersson, J; Osvalder, A-L

2012-01-01

In a thermal power plant the operators' roles are to control and monitor the process to achieve efficient and safe production. To achieve this, the human-machine interfaces have a central part. The interfaces need to be updated and upgraded together with the technical functionality to maintain optimal operation. One way of achieving relevant updates is to study other domains and see how they have solved similar issues in their design solutions. The purpose of this paper is to present how interface design solution ideas can be transferred from domains with operator control to thermal power plants. In the study 15 domains were compared using a model for categorisation of human-machine systems. The result from the domain comparison showed that nuclear power, refinery and ship engine control were most similar to thermal power control. From the findings a basic interface structure and three specific display solutions were proposed for thermal power control: process parameter overview, plant overview, and feed water view. The systematic comparison of the properties of a human-machine system allowed interface designers to find suitable objects, structures and navigation logics in a range of domains that could be transferred to the thermal power domain.

Fluid and mass transfer at subduction interfaces-The field metamorphic record

NASA Astrophysics Data System (ADS)

Bebout, Gray E.; Penniston-Dorland, Sarah C.

2016-01-01

The interface between subducting oceanic slabs and the hanging wall is a structurally and lithologically complex region. Chemically disparate lithologies (sedimentary, mafic and ultramafic rocks) and mechanical mixtures thereof show heterogeneous deformation. These lithologies are tectonically juxtaposed at mm to km scales, particularly in more intensely sheared regions (mélange zones, which act as fluid channelways). This juxtaposition, commonly in the presence of a mobile fluid phase, offers up huge potential for mass transfer and related metasomatic alteration. Fluids in this setting appear capable of transporting mass over scales of kms, along flow paths with widely varying geometries and P-T trajectories. Current models of arc magmatism require km-scale migration of fluids from the interface into mantle wedge magma source regions and implicit in these models is the transport of any fluids generated in the subducting slab along and ultimately through the subduction interface. Field and geochemical studies of high- and ultrahigh-pressure metamorphic rocks elucidate the sources and compositions of fluids in subduction interfaces and the interplay between deformation and fluid and mass transfer in this region. Recent geophysical studies of the subduction interface - its thickness, mineralogy, density, and H2O content - indicate that its rheology greatly influences the ways in which the subducting plate is coupled with the hanging wall. Field investigation of the magnitude and styles of fluid-rock interaction in metamorphic rocks representing "seismogenic zone" depths (and greater) yields insight regarding the roles of fluids and elevated fluid pore pressure in the weakening of plate interface rocks and the deformation leading to seismic events. From a geochemical perspective, the plate interface contributes to shaping the "slab signature" observed in studies of the composition of arc volcanic rocks. Understanding the production of fluids with hybridized chemical/isotopic compositions could improve models aimed at identifying the relative contributions of end-member rock reservoirs through analyses of arc volcanic rocks. Production of rocks rich in hydrous minerals, along the subduction interface, could stabilize H2O to great depths in subduction zones and influence deep-Earth H2O cycling. Enhancement of decarbonation reactions and dissolution by fluid infiltration facilitated by deformation at the interface could influence the C flux from subducting slabs entering the sub-arc mantle wedge and various forearc reservoirs. In this paper, we consider records of fluid and mass transfer at localities representing various depths and structural expressions of evolving paleo-interfaces, ranging widely in structural character, the rock types involved (ultramafic, mafic, sedimentary), and the rheology of these rocks. We stress commonalities in styles of fluid and mass transfer as related to deformation style and the associated geometries of fluid mobility at subduction interfaces. Variations in thermal structure among individual margins will lead to significant differences in not only the rheology of subducting rocks, and thus seismicity, but also the profiles of devolatilization and melting, through the forearc and subarc, and the element/mineral solubilities in any aqueous fluids or silicate melts that are produced. One key factor in considering fluid and mass transfer in the subduction interface, influencing C cycling and other chemical additions to arcs, is the uncertain degree to which sub-crustal ultramafic rocks in downgoing slabs are hydrated and release H2O-rich fluids.

Modeling time-coincident ultrafast electron transfer and solvation processes at molecule-semiconductor interfaces

NASA Astrophysics Data System (ADS)

Li, Lesheng; Giokas, Paul G.; Kanai, Yosuke; Moran, Andrew M.

2014-06-01

Kinetic models based on Fermi's Golden Rule are commonly employed to understand photoinduced electron transfer dynamics at molecule-semiconductor interfaces. Implicit in such second-order perturbative descriptions is the assumption that nuclear relaxation of the photoexcited electron donor is fast compared to electron injection into the semiconductor. This approximation breaks down in systems where electron transfer transitions occur on 100-fs time scale. Here, we present a fourth-order perturbative model that captures the interplay between time-coincident electron transfer and nuclear relaxation processes initiated by light absorption. The model consists of a fairly small number of parameters, which can be derived from standard spectroscopic measurements (e.g., linear absorbance, fluorescence) and/or first-principles electronic structure calculations. Insights provided by the model are illustrated for a two-level donor molecule coupled to both (i) a single acceptor level and (ii) a density of states (DOS) calculated for TiO2 using a first-principles electronic structure theory. These numerical calculations show that second-order kinetic theories fail to capture basic physical effects when the DOS exhibits narrow maxima near the energy of the molecular excited state. Overall, we conclude that the present fourth-order rate formula constitutes a rigorous and intuitive framework for understanding photoinduced electron transfer dynamics that occur on the 100-fs time scale.

Creating Two-Dimensional Electron Gas in Nonpolar/Nonpolar Oxide Interface via Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3 Heterostructure.

PubMed

Nazir, Safdar; Cheng, Jianli; Yang, Kesong

2016-01-13

We studied strain-induced polarization and resulting conductivity in the nonpolar/nonpolar CaZrO3/SrTiO3 (CZO/STO) heterostructure (HS) system by means of first-principles electronic structure calculations. By modeling four types of CZO/STO HS-based slab systems, i.e., TiO2/CaO and SrO/ZrO2 interface models with CaO and ZrO2 surface terminations in each model separately, we found that the lattice-mismatch-induced compressive strain leads to a strong polarization in the CZO film and that as the CZO film thickness increases there exists an insulator-to-metal transition. The polarization direction and critical thickness of the CZO film for forming interfacial metallic states depend on the surface termination of CZO film in both types of interface models. In the TiO2/CaO and SrO/ZrO2 interface models with CaO surface termination, the strong polarization drives the charge transfer from the CZO film to the first few TiO2 layers in the STO substrate, leading to the formation of two-dimensional electron gas (2DEG) at the interface. In the HS models with ZrO2 surface termination, two polarization domains with opposite directions are in the CZO film, which results in the charge transfer from the middle CZO layer to the interface and surface, respectively, leading to the coexistence of the 2DEG on the interface and the two-dimensional hole gas (2DHG) at the middle CZO layer. These findings open a new avenue to achieve 2DEG (2DHG) in perovskite-based HS systems via polarization discontinuity.

Pseudo-transient heat transfer in vertical Bridgman crystal growth of semi-transparent materials

NASA Astrophysics Data System (ADS)

Barvinschi, F.; Nicoara, I.; Santailler, J. L.; Duffar, T.

1998-11-01

The temperature distribution and the solid-liquid interface shape during semi-transparent crystal growth have been studied by modelling a vertical Bridgman technique, using a pseudo-transient approximation in an ideal configuration. The heat transfer equation and the boundary conditions have been solved by the finite-element method. It has been pointed out that the optical absorption coefficients of the liquid and solid phases have a major effect on the thermal field, especially on the shape and location of the crystallization interface.

Transfer Kinetics at the Aqueous/Non-Aqueous Phase Liquid Interface. A Statistical Mechanic Approach

NASA Astrophysics Data System (ADS)

Doss, S. K.; Ezzedine, S.; Ezzedine, S.; Ziagos, J. P.; Hoffman, F.; Gelinas, R. J.

2001-05-01

Many modeling efforts in the literature use a first-order, linear-driving-force model to represent the chemical dissolution process at the non-aqueous/aqueous phase liquid (NAPL/APL) interface. In other words, NAPL to APL phase flux is assumed to be equal to the difference between the solubility limit and the "bulk aqueous solution" concentrations times a mass transfer coefficient. Under such assumptions, a few questions are raised: where, in relation to a region of pure NAPL, does the "bulk aqueous solution" regime begin and how does it behave? The answers are assumed to be associated with an arbitrary, predetermined boundary layer, which separates the NAPL from the surrounding solution. The mass transfer rate is considered to be, primarily, limited by diffusion of the component through the boundary layer. In fact, compositional models of interphase mass transfer usually assume that a local equilibrium is reached between phases. Representing mass flux as a rate-limiting process is equivalent to assuming diffusion through a stationary boundary layer with an instantaneous local equilibrium and linear concentration profile. Some environmental researchers have enjoyed success explaining their data using chemical engineering-based correlations. Correlations are strongly dependent on the experimental conditions employed. A universally applicable theory for NAPL dissolution in natural systems does not exist. These correlations are usually expressed in terms of the modified Sherwood number as a function of Reynolds, Peclet, and Schmidt numbers. The Sherwood number may be interpreted as the ratio between the grain size and the thickness of the Nernst stagnant film. In the present study, we show that transfer kinetics at the NAPL/APL interface under equilibrium conditions disagree with approaches based on the Nernst stagnant film concept. It is unclear whether local equilibrium assumptions used in current models are suitable for all situations.A statistical mechanic framework has been chosen to study the transfer kinetic processes at the microscale level. The rationale for our approach is based on both the activation energy of transfer of an ion and its velocity across the NAPL/APL interface. There are four major energies controlling the interfacial NAPL dissolution kinetics: (de)solvation energy, interfacial tension energy, electrostatic energy, and thermal fluctuation energy. Transfer of an ion across the NAPL/APL interface is accelerated by the viscous forces which can be described using the averaged Langevin master equation. The resulting energies and viscous forces were combined using the Boltzmann probability distribution. Asymptotic time limits of the resulting kinetics lead to instantaneous local equilibrium conditions that contradict the Nernst equilibrium equation. The NAPL/APL interface is not an ideal one: it does not conserve energy and heat. In our case the interface is treated as a thin film or slush zone that alters the thermodynamic variables. Such added zone, between the two phases, is itself a phase, and, therefore, the equilibrium does not occur between two phases but rather three. All these findings led us to develop a new non-linearly coupled flow and transport system of equations which is able to account for specific chemical dissolution processes and precludes the need for empirical mass-transfer parameters. Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

Modeling Nitrogen Fate and Transport at the Sediment-Water Interface

EPA Science Inventory

Diffusive mass transfer at media interfaces exerts control on the fate and transport of pollutants originating from agricultural and urban landscapes and affects the con-ditions of water bodies. Diffusion is essentially a physical process affecting the distribution and fate of va...

Charge Transfer and Catalysis at the Metal Support Interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, Lawrence Robert

Kinetic, electronic, and spectroscopic characterization of model Pt–support systems are used to demonstrate the relationship between charge transfer and catalytic activity and selectivity. The results show that charge flow controls the activity and selectivity of supported metal catalysts. This dissertation builds on extensive existing knowledge of metal–support interactions in heterogeneous catalysis. The results show the prominent role of charge transfer at catalytic interfaces to determine catalytic activity and selectivity. Further, this research demonstrates the possibility of selectively driving catalytic chemistry by controlling charge flow and presents solid-state devices and doped supports as novel methods for obtaining electronic control over catalyticmore » reaction kinetics.« less

Scrap melting model for steel converter founded on interfacial solid/liquid phenomena

NASA Astrophysics Data System (ADS)

Kruskopf, Ari; Holappa, Lauri

2017-12-01

The primary goal in steel converter operation is the removal of carbon from the hot metal. This is achieved by blowing oxygen into the melt. The oxidation of carbon produces a lot of heat. To avoid too high temperatures in the melt cold scrap (recycled steel) is charged into the converter. The melting rate is affected by heat and carbon mass transfer. A process model for steel converter is in development. This model is divided into several modules, which are fluid dynamics, heat- and mass-transfer, scrap melting and chemical reactions. This article focuses on the development of the scrap melting module. A numerical model for calculating temperature and carbon concentration in the melt is presented. The melt model is connected with the solid scrap model via solid/liquid interface. The interface model can take into account solidification of iron melt, melting of solidified layer, a situation without such phase changes, and scrap melting. The aim is to predict the melting rate of the scrap including the properties of the hot metal. The model is tested by calculating the melting rates for different scrap thicknesses. All of the stages in the interface model were taking place in the test calculations.

Modelling of directional solidification of BSO

NASA Astrophysics Data System (ADS)

Lin, Chenting; Motakef, Shahryar

1993-03-01

A thermo-fluid model for vertical Bridgman growth of bismuth silicon oxide (BSO) as model material for semi-transparent, low thermal conductivity oxides is developed. Internal radiative heat transfer, together with convective and conductive heat transfer are considered in this model. Due to the strong internal thermal radiation within the grown crystal, the growth interface is highly convex into the melt, instead of being concave as is the case for opaque materials with the thermal conductivity of the melt larger than that of the solid. Reduction of the growth interface non-planarity through variations in the growth configuration is investigated. A furnace temperature profile consisting of a steep gradient on the melt side and shallow gradient on the solid side of the charge is found to be the most effective approach.

Heat-transfer resistance at solid-liquid interfaces: a tool for the detection of single-nucleotide polymorphisms in DNA.

PubMed

van Grinsven, Bart; Vanden Bon, Natalie; Strauven, Hannelore; Grieten, Lars; Murib, Mohammed; Monroy, Kathia L Jiménez; Janssens, Stoffel D; Haenen, Ken; Schöning, Michael J; Vermeeren, Veronique; Ameloot, Marcel; Michiels, Luc; Thoelen, Ronald; De Ceuninck, Ward; Wagner, Patrick

2012-03-27

In this article, we report on the heat-transfer resistance at interfaces as a novel, denaturation-based method to detect single-nucleotide polymorphisms in DNA. We observed that a molecular brush of double-stranded DNA grafted onto synthetic diamond surfaces does not notably affect the heat-transfer resistance at the solid-to-liquid interface. In contrast to this, molecular brushes of single-stranded DNA cause, surprisingly, a substantially higher heat-transfer resistance and behave like a thermally insulating layer. This effect can be utilized to identify ds-DNA melting temperatures via the switching from low- to high heat-transfer resistance. The melting temperatures identified with this method for different DNA duplexes (29 base pairs without and with built-in mutations) correlate nicely with data calculated by modeling. The method is fast, label-free (without the need for fluorescent or radioactive markers), allows for repetitive measurements, and can also be extended toward array formats. Reference measurements by confocal fluorescence microscopy and impedance spectroscopy confirm that the switching of heat-transfer resistance upon denaturation is indeed related to the thermal on-chip denaturation of DNA. © 2012 American Chemical Society

Characteristic power spectrum of diffusive interface dynamics in the two-dimensional Ising model

NASA Astrophysics Data System (ADS)

Masumoto, Yusuke; Takesue, Shinji

2018-05-01

We investigate properties of the diffusive motion of an interface in the two-dimensional Ising model in equilibrium or nonequilibrium situations. We focused on the relation between the power spectrum of a time sequence of spins and diffusive motion of an interface which was already clarified in one-dimensional systems with a nonequilibrium phase transition like the asymmetric simple exclusion process. It is clarified that the interface motion is a diffusion process with a drift force toward the higher-temperature side when the system is in contact with heat reservoirs at different temperatures and heat transfers through the system. Effects of the width of the interface are also discussed.

Utilizing Energy Transfer in Binary and Ternary Bulk Heterojunction Organic Solar Cells.

PubMed

Feron, Krishna; Cave, James M; Thameel, Mahir N; O'Sullivan, Connor; Kroon, Renee; Andersson, Mats R; Zhou, Xiaojing; Fell, Christopher J; Belcher, Warwick J; Walker, Alison B; Dastoor, Paul C

2016-08-17

Energy transfer has been identified as an important process in ternary organic solar cells. Here, we develop kinetic Monte Carlo (KMC) models to assess the impact of energy transfer in ternary and binary bulk heterojunction systems. We used fluorescence and absorption spectroscopy to determine the energy disorder and Förster radii for poly(3-hexylthiophene-2,5-diyl), [6,6]-phenyl-C61-butyric acid methyl ester, 4-bis[4-(N,N-diisobutylamino)-2,6-dihydroxyphenyl]squaraine (DIBSq), and poly(2,5-thiophene-alt-4,9-bis(2-hexyldecyl)-4,9-dihydrodithieno[3,2-c:3',2'-h][1,5]naphthyridine-5,10-dione). Heterogeneous energy transfer is found to be crucial in the exciton dissociation process of both binary and ternary organic semiconductor systems. Circumstances favoring energy transfer across interfaces allow relaxation of the electronic energy level requirements, meaning that a cascade structure is not required for efficient ternary organic solar cells. We explain how energy transfer can be exploited to eliminate additional energy losses in ternary bulk heterojunction solar cells, thus increasing their open-circuit voltage without loss in short-circuit current. In particular, we show that it is important that the DIBSq is located at the electron donor-acceptor interface; otherwise charge carriers will be trapped in the DIBSq domain or excitons in the DIBSq domains will not be able to dissociate efficiently at an interface. KMC modeling shows that only small amounts of DIBSq (<5% by weight) are needed to achieve substantial performance improvements due to long-range energy transfer.

Modeling pH-zone refining countercurrent chromatography: a dynamic approach.

PubMed

Kotland, Alexis; Chollet, Sébastien; Autret, Jean-Marie; Diard, Catherine; Marchal, Luc; Renault, Jean-Hugues

2015-04-24

A model based on mass transfer resistances and acid-base equilibriums at the liquid-liquid interface was developed for the pH-zone refining mode when it is used in countercurrent chromatography (CCC). The binary separation of catharanthine and vindoline, two alkaloids used as starting material for the semi-synthesis of chemotherapy drugs, was chosen for the model validation. Toluene/CH3CN/water (4/1/5, v/v/v) was selected as biphasic solvent system. First, hydrodynamics and mass transfer were studied by using chemical tracers. Trypan blue only present in the aqueous phase allowed the determination of the parameters τextra and Pe for hydrodynamic characterization whereas acetone, which partitioned between the two phases, allowed the determination of the transfer parameter k0a. It was shown that mass transfer was improved by increasing both flow rate and rotational speed, which is consistent with the observed mobile phase dispersion. Then, the different transfer parameters of the model (i.e. the local transfer coefficient for the different species involved in the process) were determined by fitting experimental concentration profiles. The model accurately predicted both equilibrium and dynamics factors (i.e. local mass transfer coefficients and acid-base equilibrium constant) variation with the CCC operating conditions (cell number, flow rate, rotational speed and thus stationary phase retention). The initial hypotheses (the acid-base reactions occurs instantaneously at the interface and the process is mainly governed by mass transfer) are thus validated. Finally, the model was used as a tool for catharanthine and vindoline separation prediction in the whole experimental domain that corresponded to a flow rate between 20 and 60 mL/min and rotational speeds from 900 and 2100 rotation per minutes. Copyright © 2015 Elsevier B.V. All rights reserved.

Thermodynamic modeling of the no-vent fill methodology for transferring cryogens in low gravity

NASA Technical Reports Server (NTRS)

Chato, David J.

1988-01-01

The filling of tanks with cryogens in the low-gravity environment of space poses many technical challenges. Chief among these is the inability to vent only vapor from the tank as the filling proceeds. As a potential solution to this problem, the NASA Lewis Research Center is researching a technique known as No-Vent Fill. This technology potentially has broad application. The focus is the fueling of space based Orbital Transfer Vehicles. The fundamental thermodynamics of the No-Vent Fill process to develop an analytical model of No-Vent Fill is described. The model is then used to conduct a parametric investigation of the key parameters: initial tank wall temperature, liquid-vapor interface heat transfer rate, liquid inflow rate, and inflowing liquid temperatures. Liquid inflowing temperature and the liquid-vapor interface heat transfer rate seem to be the most significant since they influence the entire fill process. The initial tank wall temperature must be sufficiently low to prevent a rapid pressure rise during the initial liquid flashing stage, but then becomes less significant.

Modeling of adsorption dynamics at air-liquid interfaces using statistical rate theory (SRT).

PubMed

Biswas, M E; Chatzis, I; Ioannidis, M A; Chen, P

2005-06-01

A large number of natural and technological processes involve mass transfer at interfaces. Interfacial properties, e.g., adsorption, play a key role in such applications as wetting, foaming, coating, and stabilizing of liquid films. The mechanistic understanding of surface adsorption often assumes molecular diffusion in the bulk liquid and subsequent adsorption at the interface. Diffusion is well described by Fick's law, while adsorption kinetics is less understood and is commonly described using Langmuir-type empirical equations. In this study, a general theoretical model for adsorption kinetics/dynamics at the air-liquid interface is developed; in particular, a new kinetic equation based on the statistical rate theory (SRT) is derived. Similar to many reported kinetic equations, the new kinetic equation also involves a number of parameters, but all these parameters are theoretically obtainable. In the present model, the adsorption dynamics is governed by three dimensionless numbers: psi (ratio of adsorption thickness to diffusion length), lambda (ratio of square of the adsorption thickness to the ratio of adsorption to desorption rate constant), and Nk (ratio of the adsorption rate constant to the product of diffusion coefficient and bulk concentration). Numerical simulations for surface adsorption using the proposed model are carried out and verified. The difference in surface adsorption between the general and the diffusion controlled model is estimated and presented graphically as contours of deviation. Three different regions of adsorption dynamics are identified: diffusion controlled (deviation less than 10%), mixed diffusion and transfer controlled (deviation in the range of 10-90%), and transfer controlled (deviation more than 90%). These three different modes predominantly depend on the value of Nk. The corresponding ranges of Nk for the studied values of psi (10(-2)

Experimental determination of heat transfer coefficients in roll bite and air cooling for computer simulations of 1100 MPa carbon steel rolling

NASA Astrophysics Data System (ADS)

Leinonen, Olli; Ilmola, Joonas; Seppälä, Oskari; Pohjonen, Aarne; Paavola, Jussi; Koskenniska, Sami; Larkiola, Jari

2018-05-01

In modeling of hot rolling pass schedules the heat transfer phenomena have to be known. Radiation to ambient, between rolls and a steel slab as well as heat transfer in contacts must be considered to achieve accurate temperature distribution and thereby accurate material behavior in simulations. Additional heat is generated by friction between the slab and the work roll and by plastic deformation. These phenomena must be taken into account when the effective heat transfer coefficient is determined from experimental data. In this paper we determine the effective heat transfer coefficient at the contact interface and emissivity factor of slab surface for 1100MPa strength carbon steel for hot rolling simulations. Experimental pilot rolling test were carried out and slab temperatures gathered right below the interface and at the mid thickness of the slab. Emissivity factor tests were carried out in the same manner but without rolling. Experimental data is utilized to derive contact heat transfer coefficient at the interface and emissivity factor of slab surface. Pilot rolling test is reproduced in FE-analysis to further refine the heat transfer coefficient and emissivity factor. Material mechanical properties at rolling temperatures were determined by Gleeble™ thermo-mechanical simulator and IDS thermodynamic-kinetic-empirical software.

Theoretical study of a consumable anode in a gas metal welding arc

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, P.; Simpson, S.W.

1996-12-31

A better understanding of the behavior of the metal transfer process in a welding arc is important for further improvement of quality control for gas-metal-arc welding (GMAW). The problems related to the metal transfer are generally complicated because (a) the metal transfer process is strongly coupled with the arc plasma, which is not stable, for example, the length of the arc plasma varies during the formation and detachment of a metal droplet, and (b) the formation of the electrode droplet itself is influenced by energy transfer, the anode-plasma interface, and also the location of the liquid-solid interface inside the anode.more » This paper presents primary results of an investigation of the consumable anode in a gas metal welding arc. The study includes theoretical predictions of the properties related to metal transfer including moving anode temperature profile, welding arc length and arc current as a function of time for various wire feed rates, as well as numerical treatment of droplet formation. The anode temperature profile and the melting rate are analyzed by a metal transfer model which couples a two-dimensional arc model to a one-dimensional anode thermal model. The droplet formation is predicted by a quasi-one-dimensional dynamic model of a pendant drop which accounts for the electromagnet pinch effect, the surface tension, gravitation and the momentum transfer due to wire motion. Comparison between experimental observation and theoretical predictions will also be discussed.« less

Dynamics of melt crystal interface and thermal stresses in rotational Bridgman crystal growth process

NASA Astrophysics Data System (ADS)

Ma, Ronghui; Zhang, Hui; Larson, David J.; Mandal, Krishna C.

2004-05-01

The growth process of potassium bromide (KBr) single crystals in a vertical Bridgman furnace has been studied numerically using an integrated model that combines formulation of global heat transfer and thermal elastic stresses. The global heat transfer sub-model accounts for conduction, convection and interface movement in the multiphase system. Using the elastic stress sub-model, thermal stresses in the growing crystal caused by the non-uniform temperature distribution is predicted. Special attention is directed to the interaction between the crystal and the ampoule. The global temperature distribution in the furnace, the flow pattern in the melt and the interface shapes are presented. We also investigate the effects of the natural convection and rotational forced convection on the shape of the growth fronts. Furthermore, the state of the thermal stresses in the crystal is studied to understand the plastic deformation mechanisms during the cooling process. The influence of the wall contact on thermal stresses is also addressed.

Preliminary Analysis of a Fully Solid State Magnetocaloric Refrigeration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdelaziz, Omar

Magnetocaloric refrigeration is an alternative refrigeration technology with significant potential energy savings compared to conventional vapor compression refrigeration technology. Most of the reported active magnetic regenerator (AMR) systems that operate based on the magnetocaloric effect use heat transfer fluid to exchange heat, which results in complicated mechanical subsystems and components such as rotating valves and hydraulic pumps. In this paper, we propose an alternative mechanism for heat transfer between the AMR and the heat source/sink. High-conductivity moving rods/sheets (e.g. copper, brass, iron, graphite, aluminum or composite structures from these) are utilized instead of heat transfer fluid significantly enhancing the heatmore » transfer rate hence cooling/heating capacity. A one-dimensional model is developed to study the solid state AMR. In this model, the heat exchange between the solid-solid interfaces is modeled via a contact conductance, which depends on the interface apparent pressure, material hardness, thermal conductivity, surface roughness, surface slope between the interfaces, and material filled in the gap between the interfaces. Due to the tremendous impact of the heat exchange on the AMR cycle performance, a sensitivity analysis is conducted employing a response surface method, in which the apparent pressure, effective surface roughness and grease thermal conductivity are the uncertainty factors. COP and refrigeration capacity are presented as the response in the sensitivity analysis to reveal the important factors influencing the fully solid state AMR and optimize the solid state AMR efficiency. The performances of fully solid state AMR and traditional AMR are also compared and discussed in present work. The results of this study will provide general guidelines for designing high performance solid state AMR systems.« less

Temperature Effect on Micelle Formation: Molecular Thermodynamic Model Revisited.

PubMed

Khoshnood, Atefeh; Lukanov, Boris; Firoozabadi, Abbas

2016-03-08

Temperature affects the aggregation of macromolecules such as surfactants, polymers, and proteins in aqueous solutions. The effect on the critical micelle concentration (CMC) is often nonmonotonic. In this work, the effect of temperature on the micellization of ionic and nonionic surfactants in aqueous solutions is studied using a molecular thermodynamic model. Previous studies based on this technique have predicted monotonic behavior for ionic surfactants. Our investigation shows that the choice of tail transfer energy to describe the hydrophobic effect between the surfactant tails and the polar solvent molecules plays a key role in the predicted CMC. We modify the tail transfer energy by taking into account the effect of the surfactant head on the neighboring methylene group. The modification improves the description of the CMC and the predicted micellar size for aqueous solutions of sodium n-alkyl sulfate, dodecyl trimethylammonium bromide (DTAB), and n-alkyl polyoxyethylene. The new tail transfer energy describes the nonmonotonic behavior of CMC versus temperature. In the DTAB-water system, we redefine the head size by including the methylene group, next to the nitrogen, in the head. The change in the head size along with our modified tail transfer energy improves the CMC and aggregation size prediction significantly. Tail transfer is a dominant energy contribution in micellar and microemulsion systems. It also promotes the adsorption of surfactants at fluid-fluid interfaces and affects the formation of adsorbed layer at fluid-solid interfaces. Our proposed modifications have direct applications in the thermodynamic modeling of the effect of temperature on molecular aggregation, both in the bulk and at the interfaces.

Thermodynamic modeling of the no-vent fill methodology for transferring cryogens in low gravity

NASA Technical Reports Server (NTRS)

Chato, David J.

1988-01-01

The filling of tanks with cryogens in the low-gravity environment of space poses many technical challenges. Chief among these is the inability to vent only vapor from the tank as the filling proceeds. As a potential solution to this problem, the NASA Lewis Research Center is researching a technique known as No-Vent Fill. This technology potentially has broad application. The focus is the fueling of space based Orbital Transfer Vehicles. The fundamental thermodynamics of the No-Vent Fill is described. The model is then used to conduct a parametric investigation of the key parameters: initial tank wall temperature, liquid-vapor interface heat transfer rate, liquid inflow rate, and inflowing liquid temperatures. Liquid inflowing temperature and the liquid-vapor interface heat transfer rate seem to be the most significant since they influence the entire fill process. The initial tank wall temperature must be sufficiently low to prevent a rapid pressure rise during the initial liquid flashing state, but then becomes less significant.

Coupling of a structural analysis and flow simulation for short-fiber-reinforced polymers: property prediction and transfer of results

NASA Astrophysics Data System (ADS)

Kröner, C.; Altenbach, H.; Naumenko, K.

2009-05-01

The aim of this paper is to discuss the basic theories of interfaces able to transfer the results of an injection molding analyis of fiber-reinforced polymers, performed by using the commercial computer code Moldflow, to the structural analysis program ABAQUS. The elastic constants of the materials, such as Young's modulus, shear modulus, and Poisson's ratio, which depend on both the fiber content and the degree of fiber orientation, were calculated not by the usual method of "orientation averaging," but with the help of linear functions fitted to experimental data. The calculation and transfer of all needed data, such as material properties, geometry, directions of anisotropy, and so on, is performed by an interface developed. The interface is suit able for midplane elements in Moldflow. It calculates and transfers to ABAQUS all data necessary for the use of shell elements. In addition, a method is described how a nonlinear orthotropic behavior can be modeled starting from the generalized Hooke's law. It is also shown how such a model can be implemented in ABAQUS by means of a material subroutine. The results obtained according to this subroutine are compared with those based on an orthotropic, linear, elastic simulation.

Mechanisms of charge transfer and redistribution in LaAlO3/SrTiO3 revealed by high-energy optical conductivity.

PubMed

Asmara, T C; Annadi, A; Santoso, I; Gogoi, P K; Kotlov, A; Omer, H M; Motapothula, M; Breese, M B H; Rübhausen, M; Venkatesan, T; Ariando; Rusydi, A

2014-04-14

In condensed matter physics the quasi two-dimensional electron gas at the interface of two different insulators, polar LaAlO3 on nonpolar SrTiO3 (LaAlO3/SrTiO3) is a spectacular and surprising observation. This phenomenon is LaAlO3 film thickness dependent and may be explained by the polarization catastrophe model, in which a charge transfer of 0.5e(-) from the LaAlO3 film into the LaAlO3/SrTiO3 interface is expected. Here we show that in conducting samples (≥ 4 unit cells of LaAlO3) there is indeed a ~0.5e(-) transfer from LaAlO3 into the LaAlO3/SrTiO3 interface by studying the optical conductivity in a broad energy range (0.5-35 eV). Surprisingly, in insulating samples (≤ 3 unit cells of LaAlO3) a redistribution of charges within the polar LaAlO3 sublayers (from AlO2 to LaO) as large as ~0.5e(-) is observed, with no charge transfer into the interface. Hence, our results reveal the different mechanisms for the polarization catastrophe compensation in insulating and conducting LaAlO3/SrTiO3 interfaces.

Diffusion approximation of the radiative-conductive heat transfer model with Fresnel matching conditions

NASA Astrophysics Data System (ADS)

Chebotarev, Alexander Yu.; Grenkin, Gleb V.; Kovtanyuk, Andrey E.; Botkin, Nikolai D.; Hoffmann, Karl-Heinz

2018-04-01

The paper is concerned with a problem of diffraction type. The study starts with equations of complex (radiative and conductive) heat transfer in a multicomponent domain with Fresnel matching conditions at the interfaces. Applying the diffusion, P1, approximation yields a pair of coupled nonlinear PDEs describing the radiation intensity and temperature for each component of the domain. Matching conditions for these PDEs, imposed at the interfaces between the domain components, are derived. The unique solvability of the obtained problem is proven, and numerical experiments are conducted.

Theoretical study of heat transfer with moving phase-change interface in thawing of frozen food

NASA Astrophysics Data System (ADS)

Leung, M.; Ching, W. H.; Leung, D. Y. C.; Lam, G. C. K.

2005-02-01

A theoretical solution was obtained for a transient phase-change heat transfer problem in thawing of frozen food. In the physical model, a sphere originally at a uniform temperature below the phase-change temperature is suddenly immersed in a fluid at a temperature above the phase-change temperature. As the body temperature increases, the phase-change interface will be first formed on the surface. Subsequently, the interface will absorb the latent heat and move towards the centre until the whole body undergoes complete phase change. In the mathematical formulation, the nonhomogeneous problem arises from the moving phase-change interface. The solution in terms of the time-dependent temperature field was obtained by use of Green's function. A one-step Newton-Raphson method was specially designed to solve for the position of the moving interface to satisfy the interface condition. The theoretical results were compared with numerical results generated by a finite difference model and experimental measurements collected from a cold water thawing process. As a good agreement was found, the theoretical solution developed in this study was verified numerically and experimentally. Besides thawing of frozen food, there are many other practical applications of the theoretical solution, such as food freezing, soil freezing/thawing, metal casting and bath quenching heat treatment, among others.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

NASA Astrophysics Data System (ADS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

An advanced model of heat and mass transfer in the protective clothing - verification

NASA Astrophysics Data System (ADS)

Łapka, P.; Furmański, P.

2016-09-01

The paper presents an advanced mathematical and numerical models of heat and mass transfer in the multi-layers protective clothing and in elements of the experimental stand subjected to either high surroundings temperature or high radiative heat flux emitted by hot objects. The model included conductive-radiative heat transfer in the hygroscopic porous fabrics and air gaps as well as conductive heat transfer in components of the stand. Additionally, water vapour diffusion in the pores and air spaces as well as phase transition of the bound water in the fabric fibres (sorption and desorption) were accounted for. The thermal radiation was treated in the rigorous way e.g.: semi-transparent absorbing, emitting and scattering fabrics were assumed a non-grey and all optical phenomena at internal or external walls were modelled. The air was assumed transparent. Complex energy and mass balance as well as optical conditions at internal or external interfaces were formulated in order to find exact values of temperatures, vapour densities and radiation intensities at these interfaces. The obtained highly non-linear coupled system of discrete equation was solve by the in-house iterative algorithm which was based on the Finite Volume Method. The model was then successfully partially verified against the results obtained from commercial software for simplified cases.

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

DOE PAGES

Wang, Han; Bang, Junhyeok; Sun, Yiyang; ...

2016-05-10

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Han; Bang, Junhyeok; Sun, Yiyang

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less

Regenerative peripheral nerve interface viability and signal transduction with an implanted electrode.

PubMed

Kung, Theodore A; Langhals, Nicholas B; Martin, David C; Johnson, Philip J; Cederna, Paul S; Urbanchek, Melanie G

2014-06-01

The regenerative peripheral nerve interface is an internal interface for signal transduction with external electronics of prosthetic limbs; it consists of an electrode and a unit of free muscle that is neurotized by a transected residual peripheral nerve. Adding a conductive polymer coating on electrodes improves electrode conductivity. This study examines regenerative peripheral nerve interface tissue viability and signal fidelity in the presence of an implanted electrode coated or uncoated with a conductive polymer. In a rat model, the extensor digitorum longus muscle was moved as a nonvascularized free tissue transfer and neurotized by the divided peroneal nerve. Either a stainless steel pad electrode (n = 8) or a pad electrode coated with poly(3,4-ethylenedioxythiophene) conductive polymer (PEDOT) (n = 8) was implanted on the muscle transfer and secured with an encircling acellular extracellular matrix. The contralateral muscle served as the control. The free muscle transfers were successfully revascularized and over time reinnervated as evidenced by serial insertional needle electromyography. Compound muscle action potentials were successfully transduced through the regenerative peripheral nerve interface. The conductive polymer coating on the implanted electrode resulted in increased recorded signal amplitude that was observed throughout the course of the study. Histologic examination confirmed axonal sprouting, elongation, and synaptogenesis within regenerative peripheral nerve interface regardless of electrode type. The regenerative peripheral nerve interface remains viable over seven months in the presence of an implanted electrode. Electrodes with and without conductive polymer reliably transduced signals from the regenerative peripheral nerve interface. Electrodes with a conductive polymer coating resulted in recording more of the regenerative peripheral nerve interface signal.

Creating and optimizing interfaces for electric-field and photon-induced charge transfer.

PubMed

Park, Byoungnam; Whitham, Kevin; Cho, Jiung; Reichmanis, Elsa

2012-11-27

We create and optimize a structurally well-defined electron donor-acceptor planar heterojunction interface in which electric-field and/or photon-induced charge transfer occurs. Electric-field-induced charge transfer in the dark and exciton dissociation at a pentacene/PCBM interface were probed by in situ thickness-dependent threshold voltage shift measurements in field-effect transistor devices during the formation of the interface. Electric-field-induced charge transfer at the interface in the dark is correlated with development of the pentacene accumulation layer close to PCBM, that is, including interface area, and dielectric relaxation time in PCBM. Further, we demonstrate an in situ test structure that allows probing of both exciton diffusion length and charge transport properties, crucial for optimizing optoelectronic devices. Competition between the optical absorption length and the exciton diffusion length in pentacene governs exciton dissociation at the interface. Charge transfer mechanisms in the dark and under illumination are detailed.

Comparison of different bioheat transfer models for assessment of burns injuries

NASA Astrophysics Data System (ADS)

Łapka, Piotr; Furmański, Piotr; Wiśniewski, Tomasz S.

2016-12-01

Two bioheat transfer models i.e.: the classical Pennes model and a more realistic two-equation model which accounted for blood vessel structure in the skin as well as heat transfer in the tissue and arteria blood were coupled with heat and mass transfer model in the protective multilayer garment. The clothing model included conductive-radiative heat transfer with water vapor diffusion in pores and air gaps as well as sorption and desorption of water in fibers. Thermal radiation was modeled rigorously e.g.: both the tissue and fabrics were assumed non-gray, absorbing, emitting and anisotropically scattering. Additionally different refractive indices of fabrics, air and tissue and resulting optical phenomena at separating interfaces were accounted for. Both bioheat models were applied for predicting skin temperature distributions and possibility of burns for different exposition times and radiative heat fluxes incident on external surface of the protective garment. Performed analyses revealed that heat transfer in the skin subjected to high heat flux is independent of the blood vessel structure.

Self-Pressurization and Spray Cooling Simulations of the Multipurpose Hydrogen Test Bed (MHTB) Ground-Based Experiment

NASA Technical Reports Server (NTRS)

Kartuzova, O.; Kassemi, M.; Agui, J.; Moder, J.

2014-01-01

This paper presents a CFD (computational fluid dynamics) model for simulating the self-pressurization of a large scale liquid hydrogen storage tank. In this model, the kinetics-based Schrage equation is used to account for the evaporative and condensing interfacial mass flows. Laminar and turbulent approaches to modeling natural convection in the tank and heat and mass transfer at the interface are compared. The flow, temperature, and interfacial mass fluxes predicted by these two approaches during tank self-pressurization are compared against each other. The ullage pressure and vapor temperature evolutions are also compared against experimental data obtained from the MHTB (Multipuprpose Hydrogen Test Bed) self-pressurization experiment. A CFD model for cooling cryogenic storage tanks by spraying cold liquid in the ullage is also presented. The Euler- Lagrange approach is utilized for tracking the spray droplets and for modeling interaction between the droplets and the continuous phase (ullage). The spray model is coupled with the VOF (volume of fluid) model by performing particle tracking in the ullage, removing particles from the ullage when they reach the interface, and then adding their contributions to the liquid. Droplet ullage heat and mass transfer are modeled. The flow, temperature, and interfacial mass flux predicted by the model are presented. The ullage pressure is compared with experimental data obtained from the MHTB spray bar mixing experiment. The results of the models with only droplet/ullage heat transfer and with heat and mass transfer between the droplets and ullage are compared.

Denitrogenation model for vacuum tank degasser

NASA Astrophysics Data System (ADS)

Gobinath, R.; Vetrivel Murugan, R.

2018-02-01

Nitrogen in steel is both beneficial and detrimental depending on grade of steel and its application. To get desired low nitrogen during vacuum degassing process, VD parameters namely vacuum level, argon flow rate and holding time has to optimized depending upon initial nitrogen level. In this work a mathematical model to simulate nitrogen removal in tank degasser is developed and how various VD parameters affects nitrogen removal is studied. Ladle water model studies with bottom purging have shown two distinct flow regions, namely the plume region and the outside plume region. The two regions are treated as two separate reactors exchanging mass between them and complete mixing is assumed in both the reactors. In the plume region, transfer of nitrogen to single bubble is simulated. At the gas-liquid metal interface (bubble interface) thermodynamic equilibrium is assumed and the transfer of nitrogen from bulk liquid metal in the plume region to the gas-metal interface is obtained using mass transport principles. The model predicts variation of Nitrogen content in both the reactors with time. The model is validated with industrial process and the predicted results were found to have fair agreement with the measured results.

Simplified numerical approach for estimation of effective segregation coefficient at the melt/crystal interface

NASA Astrophysics Data System (ADS)

Prostomolotov, A. I.; Verezub, N. A.; Voloshin, A. E.

2014-09-01

A thermo-gravitational convection and impurity transfer in the melt were investigated using a simplified numerical model for Bridgman GaSb(Te) crystal growth in microgravity conditions. Simplifications were as follows: flat melt/crystal interface, fixed melt sizes and only lateral ampoule heating. Calculations were carried out by Ansys®Fluent® code employing a two-dimensional Navier-Stokes-Boussinesq and heat and mass transfer equations in a coordinate system moving with the melt/crystal interface. The parametric dependence of the effective segregation coefficient Keff at the melt/crystal interface was studied for various ampoule sizes and for microgravity conditions. For the uprising one-vortex flow, the resulting dependences were presented as Keff vs. Vmax-the maximum velocity value. These dependences were compared with the formulas by Burton-Prim-Slichter's, Ostrogorsky-Muller's, as well as with the semi-analytical solutions.

Cellular interface morphologies in directional solidification. III - The effects of heat transfer and solid diffusivity

NASA Technical Reports Server (NTRS)

Ungar, Lyle H.; Bennett, Mark J.; Brown, Robert A.

1985-01-01

The shape and stability of two-dimensional finite-amplitude cellular interfaces arising during directional solidification are compared for several solidification models that account differently for latent heat released at the interface, unequal thermal conductivities of melt and solid, and solute diffusivity in the solid. Finite-element analysis and computer-implemented perturbation methods are used to analyze the families of steadily growing cellular forms that evolve from the planar state. In all models a secondary bifurcation between different families of finite-amplitude cells exists that halves the spatial wavelength of the stable interface. The quantitative location of this transition is very dependent on the details of the model. Large amounts of solute diffusion in the solid retard the growth of large-amplitude cells.

Evidence of short-range electron transfer of a redox enzyme on graphene oxide electrodes.

PubMed

Martins, Marccus V A; Pereira, Andressa R; Luz, Roberto A S; Iost, Rodrigo M; Crespilho, Frank N

2014-09-07

Direct electron transfer (DET) between redox enzymes and electrode surfaces is of growing interest and an important strategy in the development of biofuel cells and biosensors. Among the nanomaterials utilized at electrode/enzyme interfaces to enhance the electronic communication, graphene oxide (GO) has been identified as a highly promising candidate. It is postulated that GO layers decrease the distance between the flavin cofactor (FAD/FADH2) of the glucose oxidase enzyme (GOx) and the electrode surface, though experimental evidence concerning the distance dependence of the rate constant for heterogeneous electron-transfer (k(het)) has not yet been observed. In this work, we report the experimentally observed DET of the GOx enzyme adsorbed on flexible carbon fiber (FCF) electrodes modified with GO (FCF-GO), where the k(het) between GO and electroactive GOx has been measured at a structurally well-defined interface. The curves obtained from the Marcus theory were used to obtain k(het), by using the model proposed by Chidsey. In agreement with experimental data, this model proved to be useful to systematically probe the dependence of electron transfer rates on distance, in order to provide an empirical basis to understand the origin of interfacial DET between GO and GOx. We also demonstrate that the presence of GO at the enzyme/electrode interface diminishes the activation energy by decreasing the distance between the electrode surface and FAD/FADH2.

Quantification of the Mass Transfer at Fluid Interfaces in Microfluidic Channels

NASA Astrophysics Data System (ADS)

Wismeth, Carina; Manhart, Michael; Niessner, Reinhard; Baumann, Thomas

2017-04-01

Mass transfer rates at interfaces in a complex porous media are relevant in many environmental applications and control the functions of natural filter systems in subsurface environments. The mass transfer at fluid interfaces is associated with interface convection caused by local inhomogeneities in interface tension and hydrodynamic instabilities at the interface. If there is a surface tension gradient along the surface a shear stress jump is generated that results in fluid motion along the surface that is called Marangoni effect. These spontaneous convection currents can lead to an increased mass transfer of the transition component at the phase boundary and to an increased mixing of the phases. Therefore compensatory currents at the interface can have a significant influence on the subsurface transport of contaminants in the groundwater area, especially in the vadose zone. Using microfluidic channels and advanced experimental techniques it is possible to measure the fluid flow and mass transfer rates directly and to quantify the effect of the Marangoni convection on the mass transfer at interfaces between a non-aqueous liquid and water with high temporal and spatial resolution. The use of fluorescent particles as well as the recording and analysis of their trajectories is intended to visualize interfacial processes and to quantify the mass transfer at fluid phase boundaries. Concentration gradients at the interface are analysed by spectroscopic methods and allow an assessment of the enrichment and depletion at the phase boundaries. Extensive test series provide the experimental basis for quantifying and analysing the impact of the Marangoni effect on the mass transfer rates at interfaces in porous media in subsurface aquatic environments. Within this research project we concentrate on the effect of Marangoni convection on the mass transfer near an 1-octanol-water interface, which serves as a well defined proxy for non-aqueous phase liquids in porous media. Experiments and a numerical simulation are closely coupled to provide a generic data set with high reproducibility and used to obtain highly resolved three-dimensional data of mass transfer in two- and three-phase systems to foster the understanding of subsurface transport, especially in the vadose zone.

Finite-element simulations of the influence of pore wall adsorption on cyclic voltammetry of ion transfer across a liquid-liquid interface formed at a micropore.

PubMed

Ellis, Jonathan S; Strutwolf, Jörg; Arrigan, Damien W M

2012-02-21

Adsorption onto the walls of micropores was explored by computational simulations involving cyclic voltammetry of ion transfer across an interface between aqueous and organic phases located at the micropore. Micro-interfaces between two immiscible electrolyte solutions (micro-ITIES) have been of particular research interest in recent years and show promise for biosensor and biomedical applications. The simulation model combines diffusion to and within the micropore, Butler-Volmer kinetics for ion transfer at the liquid-liquid interface, and Langmuir-style adsorption on the pore wall. Effects due to pore radius, adsorption and desorption rates, surface adsorption site density, and scan rates were examined. It was found that the magnitude of the reverse peak current decreased due to adsorption of the transferring ion on the pore wall; this decrease was more marked as the scan rate was increased. There was also a shift in the half-wave potential to lower values following adsorption, consistent with a wall adsorption process which provides a further driving force to transfer ions across the ITIES. Of particular interest was the disappearance of the reverse peak from the cyclic voltammogram at higher scan rates, compared to the increase in the reverse peak size in the absence of wall adsorption. This occurred for scan rates of 50 mV s(-1) and above and may be useful in biosensor applications using micropore-based ITIES.

Nano-inspired fluidic interactivity for boiling heat transfer: impact and criteria

PubMed Central

Kim, Beom Seok; Choi, Geehong; Shin, Sangwoo; Gemming, Thomas; Cho, Hyung Hee

2016-01-01

The enhancement of boiling heat transfer, the most powerful energy-transferring technology, will lead to milestones in the development of high-efficiency, next-generation energy systems. Perceiving nano-inspired interface functionalities from their rough morphologies, we demonstrate interface-induced liquid refreshing is essential to improve heat transfer by intrinsically avoiding Leidenfrost phenomenon. High liquid accessibility of hemi-wicking and catalytic nucleation, triggered by the morphological and hydrodynamic peculiarities of nano-inspired interfaces, contribute to the critical heat flux (CHF) and the heat transfer coefficient (HTC). Our experiments show CHF is a function of universal hydrodynamic characteristics involving interfacial liquid accessibility and HTC is improved with a higher probability of smaller nuclei with less superheat. Considering the interface-induced and bulk liquid accessibility at boiling, we discuss functionalizing the interactivity between an interface and a counteracting fluid seeking to create a novel interface, a so-called smart interface, for a breakthrough in boiling and its pragmatic application in energy systems. PMID:27708341

Rational construction of multiple interfaces in ternary heterostructure for efficient spatial separation and transfer of photogenerated carriers in the application of photocatalytic hydrogen evolution

NASA Astrophysics Data System (ADS)

Shi, Jian-Wen; Ma, Dandan; Zou, Yajun; Fan, Zhaoyang; Shi, Jinwen; Cheng, Linhao; Ji, Xin; Niu, Chunming

2018-03-01

The design of efficient and stable photocatalyst plays a critical role in the photocatalytic hydrogen evolution from water splitting. Herein, we develop a novel ZnS/CdS/ZnO ternary heterostructure by the in-situ sulfuration of CdS/ZnO, which includes four contact interfaces: CdS-ZnS interface, ZnS-ZnO interface, CdS-ZnO interface and ZnS-CdS-ZnO ternary interface, forming three charge carrier-transfer modes (type-I, type-II and direct Z-scheme) through five carrier-transfer pathways. As a result, the separation and transfer of photoexcited electron-hole pairs are promoted significantly, resulting in a high hydrogen evolution rate of 44.70 mmol h-1 g-1, which is 2, 3.7 and 8 times higher than those of binary heterostructures, CdS/ZnO, CdS/ZnS and ZnS/ZnO, respectively, and 26.5, 280 and 298 times higher than those of single CdS, ZnO and ZnS, respectively. As a counterpart ternary heterostructure, CdS/ZnS/ZnO contains only two interfaces: CdS-ZnS interface and ZnS-ZnO interface, which form two charge carrier-transfer modes (type-I and type-II) through two carrier-transfer pathways, leading to its much lower hydrogen evolution rate (27.25 mmol h-1 g-1) than ZnS/CdS/ZnO ternary heterostructure. This work is relevant for understanding the charge-transfer pathways between multi-interfaces in multicomponent heterojunctions.

An interface for simulating radiative transfer in and around volcanic plumes with the Monte Carlo radiative transfer model McArtim

USGS Publications Warehouse

Kern, Christoph

2016-03-23

This report describes two software tools that, when used as front ends for the three-dimensional backward Monte Carlo atmospheric-radiative-transfer model (RTM) McArtim, facilitate the generation of lookup tables of volcanic-plume optical-transmittance characteristics in the ultraviolet/visible-spectral region. In particular, the differential optical depth and derivatives thereof (that is, weighting functions), with regard to a change in SO2 column density or aerosol optical thickness, can be simulated for a specific measurement geometry and a representative range of plume conditions. These tables are required for the retrieval of SO2 column density in volcanic plumes, using the simulated radiative-transfer/differential optical-absorption spectroscopic (SRT-DOAS) approach outlined by Kern and others (2012). This report, together with the software tools published online, is intended to make this sophisticated SRT-DOAS technique available to volcanologists and gas geochemists in an operational environment, without the need for an indepth treatment of the underlying principles or the low-level interface of the RTM McArtim.

Charge transfer and injection barrier at the metal-organic interfaces

NASA Astrophysics Data System (ADS)

Yan, Li

2002-09-01

The metal-organic interface plays a critical role in determining the functionality and performance of many innovative organic based devices. It has attracted extensive research interests in recent years. This thesis presents investigations of the electronic structures of organic materials, such as tris-(8-hydroxyquinoline) aluminum (Alq3) and copper phthalocyanine (CuPc), during their interface formation with metals. The characterization is accomplished by X-ray and ultraviolet photoelectron spectroscopes (XPS and UPS) and inverse photoelectron spectroscopy (IPES). As discussed herein, both occupied and unoccupied electronic states at the interfaces are carefully examined in different aspects. In Chapter 4, the charge transfer and chemical reaction at various metal/Alq3 interfaces are investigated using XPS and UPS to study the electron injection into the Alga film. Electron transfer from the low work function metal and Al/LiF(CsF) bilayer to the Alga has been observed. The role of the dielectric and possible chemistry at the interface are discussed in comparison of the low work function metals. Further in Chapter 5, the origin of the metal-interface dipole and the estimation of charge injection barrier is explored using several organic materials. A thermodynamic equilibrium model is extended to explain the relation between the charge transfer process ad the interface dipole. Further, in Chapter 6 the combination of XPS, UPS and IPES detailed the evolution of both occupied and unoccupied energy states during the alkali metal doping. The energy gap modification in organic due to metal doping is observed directly for the spectra. Chapter 7 provides stability study of the organic thin films under x-ray and UV light. The results verify the usability of UPS and XPS for the organic materials used in the thesis. Chapter 7 also shows the secondary ion mass spectroscopy results of metal diffusion in organic thin films.

Voids at the tunnel-soil interface for calculation of ground vibration from underground railways

NASA Astrophysics Data System (ADS)

Jones, Simon; Hunt, Hugh

2011-01-01

Voids at the tunnel-soil interface are not normally considered when predicting ground vibration from underground railways. The soil is generally assumed to be continuously bonded to the outer surface of the tunnel to simplify the modelling process. Evidence of voids around underground railways motivated the study presented herein to quantify the level of uncertainty in ground vibration predictions associated with neglecting to include such voids at the tunnel-soil interface. A semi-analytical method is developed which derives discrete transfers for the coupled tunnel-soil model based on the continuous Pipe-in-Pipe method. The void is simulated by uncoupling the appropriate nodes at the interface to prevent force transfer between the systems. The results from this investigation show that relatively small voids ( 4 m×90∘) can significantly affect the rms velocity predictions in the near-field and moderately affect predictions in the far-field. Sensitivity of the predictions to void length and void sector angle are both deemed to be significant. The findings from this study suggest that the uncertainty associated with assuming a perfect bond at the tunnel-soil interface in an area with known voidage can reasonably reach ±5 dB and thus should be considered in the design process.

Transfer matrix method for four-flux radiative transfer.

PubMed

Slovick, Brian; Flom, Zachary; Zipp, Lucas; Krishnamurthy, Srini

2017-07-20

We develop a transfer matrix method for four-flux radiative transfer, which is ideally suited for studying transport through multiple scattering layers. The model predicts the specular and diffuse reflection and transmission of multilayer composite films, including interface reflections, for diffuse or collimated incidence. For spherical particles in the diffusion approximation, we derive closed-form expressions for the matrix coefficients and show remarkable agreement with numerical Monte Carlo simulations for a range of absorption values and film thicknesses, and for an example multilayer slab.

Laboratory Experiments and Modeling of Pooled NAPL Dissolution in Porous Media

NASA Astrophysics Data System (ADS)

Copty, N. K.; Sarikurt, D. A.; Gokdemir, C.

2017-12-01

The dissolution of non-aqueous phase liquids (NAPLs) entrapped in porous media is commonly modeled at the continuum scale as the product of a chemical potential and an interphase mass transfer coefficient, the latter expressed in terms of Sherwood correlations that are related to flow and porous media properties. Because of the lack of precise estimates of the interface area separating the NAPL and aqueous phase, numerous studies have lumped the interfacial area into the interphase mass transfer coefficient. In this paper controlled dissolution experiments from a pooled NAPL were conducted. The immobile NAPL mass is placed at the bottom of a flow cell filled with porous media with water flowing on top. Effluent aqueous phase concentrations were measured for a wide range of aqueous phase velocities and for two types of porous media. To interpret the experimental results, a two-dimensional pore network model of the NAPL dissolution was developed. The well-defined geometry of the NAPL-water interface and the observed effluent concentrations were used to compute best-fit mass transfer coefficients and non-lumped Sherwood correlations. Comparing the concentrations predicted with the pore network model to simple previously used one-dimensional analytic solutions indicates that the analytic model which ignores the transverse dispersion can lead to over-estimation of the mass transfer coefficient. The predicted Sherwood correlations are also compared to previously published data and implications on NAPL remediation strategies are discussed.

Direct Lentiviral-Cyclooxygenase 2 Application to the Tendon-Bone Interface Promotes Osteointegration and Enhances Return of the Pull-Out Tensile Strength of the Tendon Graft in a Rat Model of Biceps Tenodesis

PubMed Central

Wergedal, Jon E.; Stiffel, Virginia; Lau, Kin-Hing William

2014-01-01

This study sought to determine if direct application of the lentiviral (LV)-cyclooxygenase 2 (COX2) vector to the tendon-bone interface would promote osteointegration of the tendon graft in a rat model of biceps tenodesis. The LV-COX2 gene transfer strategy was chosen for investigation because a similar COX2 gene transfer strategy promoted bony bridging of the fracture gap during bone repair, which involves similar histologic transitions that occur in osteointegration. Briefly, a 1.14-mm diameter tunnel was drilled in the mid-groove of the humerus of adult Fischer 344 rats. The LV-COX2 or βgal control vector was applied directly into the bone tunnel and onto the end of the tendon graft, which was then pulled into the bone tunnel. A poly-L-lactide pin was press-fitted into the tunnel as interference fixation. Animals were sacrificed at 3, 5, or 8 weeks for histology analysis of osteointegration. The LV-COX2 gene transfer strategy enhanced neo-chondrogenesis at the tendon-bone interface but with only marginal effect on de novo bone formation. The tendon-bone interface of the LV-COX2-treated tenodesis showed the well-defined tendon-to-fibrocartilage-to-bone histologic transitions that are indicative of osteointegration of the tendon graft. The LV-COX2 in vivo gene transfer strategy also significantly enhanced angiogenesis at the tendon-bone interface. To determine if the increased osteointegration was translated into an improved pull-out mechanical strength property, the pull-out tensile strength of the LV-COX2-treated tendon grafts was determined with a pull-out mechanical testing assay. The LV-COX2 strategy yielded a significant improvement in the return of the pull-out strength of the tendon graft after 8 weeks. In conclusion, the COX2-based in vivo gene transfer strategy enhanced angiogenesis, osteointegration and improved return of the pull-out strength of the tendon graft. Thus, this strategy has great potential to be developed into an effective therapy to promote tendon-to-bone healing after tenodesis or related surgeries. PMID:24848992

Micro-mechanical modeling of the cement-bone interface: the effect of friction, morphology and material properties on the micromechanical response.

PubMed

Janssen, Dennis; Mann, Kenneth A; Verdonschot, Nico

2008-11-14

In order to gain insight into the micro-mechanical behavior of the cement-bone interface, the effect of parametric variations of frictional, morphological and material properties on the mechanical response of the cement-bone interface were analyzed using a finite element approach. Finite element models of a cement-bone interface specimen were created from micro-computed tomography data of a physical specimen that was sectioned from an in vitro cemented total hip arthroplasty. In five models the friction coefficient was varied (mu=0.0; 0.3; 0.7; 1.0 and 3.0), while in one model an ideally bonded interface was assumed. In two models cement interface gaps and an optimal cement penetration were simulated. Finally, the effect of bone cement stiffness variations was simulated (2.0 and 2.5 GPa, relative to the default 3.0 GPa). All models were loaded for a cycle of fully reversible tension-compression. From the simulated stress-displacement curves the interface deformation, stiffness and hysteresis were calculated. The results indicate that in the current model the mechanical properties of the cement-bone interface were caused by frictional phenomena at the shape-closed interlock rather than by adhesive properties of the cement. Our findings furthermore show that in our model maximizing cement penetration improved the micromechanical response of the cement-bone interface stiffness, while interface gaps had a detrimental effect. Relative to the frictional and morphological variations, variations in the cement stiffness had only a modest effect on the micro-mechanical behavior of the cement-bone interface. The current study provides information that may help to better understand the load-transfer mechanisms taking place at the cement-bone interface.

Transferable tight-binding model for strained group IV and III-V materials and heterostructures

NASA Astrophysics Data System (ADS)

Tan, Yaohua; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

2016-07-01

It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduce a transferable s p3d5s* tight-binding model with nearest-neighbor interactions for arbitrarily strained group IV and III-V materials. The tight-binding model is parametrized with respect to hybrid functional (HSE06) calculations for varieties of strained systems. The tight-binding calculations of ultrasmall superlattices formed by group IV and group III-V materials show good agreement with the corresponding HSE06 calculations. The application of the tight-binding model to superlattices demonstrates that the transferable tight-binding model with nearest-neighbor interactions can be obtained for group IV and III-V materials.

Extraction or adsorption? Voltammetric assessment of protamine transfer at ionophore-based polymeric membranes.

PubMed

Garada, Mohammed B; Kabagambe, Benjamin; Amemiya, Shigeru

2015-01-01

Cation-exchange extraction of polypeptide protamine from water into an ionophore-based polymeric membrane has been hypothesized as the origin of a potentiometric sensor response to this important heparin antidote. Here, we apply ion-transfer voltammetry not only to confirm protamine extraction into ionophore-doped polymeric membranes but also to reveal protamine adsorption at the membrane/water interface. Protamine adsorption is thermodynamically more favorable than protamine extraction as shown by cyclic voltammetry at plasticized poly(vinyl chloride) membranes containing dinonylnaphthalenesulfonate as a protamine-selective ionophore. Reversible adsorption of protamine at low concentrations down to 0.038 μg/mL is demonstrated by stripping voltammetry. Adsorptive preconcentration of protamine at the membrane/water interface is quantitatively modeled by using the Frumkin adsorption isotherm. We apply this model to ensure that stripping voltammograms are based on desorption of all protamine molecules that are transferred across the interface during a preconcentration step. In comparison to adsorption, voltammetric extraction of protamine requires ∼0.2 V more negative potentials, where a potentiometric super-Nernstian response to protamine is also observed. This agreement confirms that the potentiometric protamine response is based on protamine extraction. The voltammetrically reversible protamine extraction results in an apparently irreversible potentiometric response to protamine because back-extraction of protamine from the membrane extremely slows down at the mixed potential based on cation-exchange extraction of protamine. Significantly, this study demonstrates the advantages of ion-transfer voltammetry over potentiometry to quantitatively and mechanistically assess protamine transfer at ionophore-based polymeric membranes as foundation for reversible, selective, and sensitive detection of protamine.

Analytical studies on the crystal melt interface shape in the Czochralski process for oxide single crystals

NASA Astrophysics Data System (ADS)

Jeong, Ja Hoon; Kang, In Seok

2000-09-01

Effects of the operating conditions on the crystal-melt interface shape are analytically investigated for the Czochralski process of the oxide single crystals. The ideas, which were used for the silicon single-crystal growth by Jeong et al. (J. Crystal Growth 177 (1997) 157), are extended to the oxide single-crystal growth problem by considering the internal radiation in the crystal phase and the melt phase heat transfer with the high Prandtl number. The interface shape is approximated in the simplest form as a quadratic function of radial position and an expression for the deviation from the flat interface shape is derived as a function of operating conditions. The radiative heat transfer rate between the interface and the ambient is computed by calculating the view factors for the curved interface shape with the assumption that the crystal phase is completely transparent. For the melt phase, the well-known results from the thermal boundary layer analysis are applied for the asymptotic case of high Prandtl number based on the idea that the flow field near the crystal-melt interface can be modeled as either a uniaxial or a biaxial flow. Through this work, essential information on the interface shape deformation and the effects of operating conditions are brought out for the oxide single-crystal growth.

Heat Transfer Coefficient at Cast-Mold Interface During Centrifugal Casting: Calculation of Air Gap

NASA Astrophysics Data System (ADS)

Bohacek, Jan; Kharicha, Abdellah; Ludwig, Andreas; Wu, Menghuai; Karimi-Sibaki, Ebrahim

2018-06-01

During centrifugal casting, the thermal resistance at the cast-mold interface represents a main blockage mechanism for heat transfer. In addition to the refractory coating, an air gap begins to form due to the shrinkage of the casting and the mold expansion, under the continuous influence of strong centrifugal forces. Here, the heat transfer coefficient at the cast-mold interface h has been determined from calculations of the air gap thickness d a based on a plane stress model taking into account thermoelastic stresses, centrifugal forces, plastic deformations, and a temperature-dependent Young's modulus. The numerical approach proposed here is rather novel and tries to offer an alternative to the empirical formulas usually used in numerical simulations for a description of a time-dependent heat transfer coefficient h. Several numerical tests were performed for different coating thicknesses d C, rotation rates Ω, and temperatures of solidus T sol. Results demonstrated that the scenario at the interface is unique for each set of parameters, hindering the possibility of employing empirical formulas without a preceding experiment being performed. Initial values of h are simply equivalent to the ratio of the coating thermal conductivity and its thickness ( 1000 Wm-2 K-1). Later, when the air gap is formed, h drops exponentially to values at least one order of magnitude smaller ( 100 Wm-2 K-1).

Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution

DTIC Science & Technology

2009-06-24

bimetallic surfaces also possess additional polarity, approximated by atomic charges of +0.3e and -0.3e at the Pd and Au sides of the interface , which...as well as polarization and charge transfer at the metal interface (only qualitatively considered here). A hexagonal spacing of ∼1.6 Å between...as results from quantum-mechanical calculations on small peptide and surface fragments. Interfaces were modeled using the consistent valence force

Diffusion-controlled interface kinetics-inclusive system-theoretic propagation models for molecular communication systems

NASA Astrophysics Data System (ADS)

Chude-Okonkwo, Uche A. K.; Malekian, Reza; Maharaj, B. T.

2015-12-01

Inspired by biological systems, molecular communication has been proposed as a new communication paradigm that uses biochemical signals to transfer information from one nano device to another over a short distance. The biochemical nature of the information transfer process implies that for molecular communication purposes, the development of molecular channel models should take into consideration diffusion phenomenon as well as the physical/biochemical kinetic possibilities of the process. The physical and biochemical kinetics arise at the interfaces between the diffusion channel and the transmitter/receiver units. These interfaces are herein termed molecular antennas. In this paper, we present the deterministic propagation model of the molecular communication between an immobilized nanotransmitter and nanoreceiver, where the emission and reception kinetics are taken into consideration. Specifically, we derived closed-form system-theoretic models and expressions for configurations that represent different communication systems based on the type of molecular antennas used. The antennas considered are the nanopores at the transmitter and the surface receptor proteins/enzymes at the receiver. The developed models are simulated to show the influence of parameters such as the receiver radius, surface receptor protein/enzyme concentration, and various reaction rate constants. Results show that the effective receiver surface area and the rate constants are important to the system's output performance. Assuming high rate of catalysis, the analysis of the frequency behavior of the developed propagation channels in the form of transfer functions shows significant difference introduce by the inclusion of the molecular antennas into the diffusion-only model. It is also shown that for t > > 0 and with the information molecules' concentration greater than the Michaelis-Menten kinetic constant of the systems, the inclusion of surface receptors proteins and enzymes in the models makes the system act like a band-stop filter over an infinite frequency range.

Inter-layer and intra-layer heat transfer in bilayer/monolayer graphene van der Waals heterostructure: Is there a Kapitza resistance analogous?

NASA Astrophysics Data System (ADS)

Rajabpour, Ali; Fan, Zheyong; Vaez Allaei, S. Mehdi

2018-06-01

Van der Waals heterostructures have exhibited interesting physical properties. In this paper, heat transfer in hybrid coplanar bilayer/monolayer (BL-ML) graphene, as a model layered van der Waals heterostructure, was studied using non-equilibrium molecular dynamics (MD) simulations. The temperature profile and inter- and intra-layer heat fluxes of the BL-ML graphene indicated that, there is no fully developed thermal equilibrium between layers and the drop in the average temperature profile at the step-like BL-ML interface is not attributable to the effect of Kapitza resistance. By increasing the length of the system up to 1 μm in the studied MD simulations, the thermally non-equilibrium region was reduced to a small area near the step-like interface. All MD results were compared to a continuum model and a good match was observed between the two approaches. Our results provide a useful understanding of heat transfer in nano- and micro-scale layered materials and van der Waals heterostructures.

Modelling of plug and play interface for energy router based on IEC61850

NASA Astrophysics Data System (ADS)

Shi, Y. F.; Yang, F.; Gan, L.; He, H. L.

2017-11-01

Under the background of the “Internet Plus”, as the energy internet infrastructure equipment, energy router will be widely developed. The IEC61850 standard is the only universal standard in the field of power system automation which realizes the standardization of engineering operation of intelligent substation. To eliminate the lack of International unified standard for communication of energy router, this paper proposes to apply IEC61850 to plug and play interface and establishes the plug and play interface information model and information transfer services. This paper provides a research approach for the establishment of energy router communication standards, and promotes the development of energy router.

Double Transfer Voltammetry in Two-Polarizable Interface Systems: Effects of the Lipophilicity and Charge of the Target and Compensating Ions.

PubMed

Molina, Ángela; Laborda, Eduardo; Olmos, José Manuel; Millán-Barrios, Enrique

2018-03-06

Analytical expressions are obtained for the study of the net current and individual fluxes across macro- and micro-liquid/liquid interfaces in series as those found in ion sensing with solvent polymeric membranes and in ion-transfer batteries. The mathematical solutions deduced are applicable to any voltammetric technique, independently of the lipophilicity and charge number of the target and compensating ions. When supporting electrolytes of semihydrophilic ions are employed, the so-called double transfer voltammograms have a tendency to merge into a single signal, which complicates notably the modeling and analysis of the electrochemical response. The present theoretical results point out that the appearance of one or two voltammetric waves is highly dependent on the size of the interfaces and on the viscosity of the organic solution. Hence, the two latter can be adjusted experimentally in order to "split" the voltammograms and extract information about the ions involved. This has been illustrated in this work with the experimental study in water | 1,2-dichloroethane | water cells of the transfer of the monovalent tetraethylammonium cation compensated by anions of different lipophilicity, and also of the divalent hexachloroplatinate anion.

Effects of roughness and permeability on solute transfer at the sediment water interface.

PubMed

Han, Xu; Fang, Hongwei; He, Guojian; Reible, Danny

2018-02-01

Understanding the mechanisms of solute transfer across the sediment-water interface plays a crucial role in water quality prediction and management. In this study, different arranged particles are used to form typical rough and permeable beds. Large Eddy Simulation (LES) is used to model the solute transfer from the overlying water to sediment beds. Three rough wall turbulence regimes, i.e., smooth, transitional and rough regime, are separately considered and the effects of bed roughness on solute transfer are quantitatively analyzed. Results show that the classic laws related to Schmidt numbers can well reflect the solute transfer under the smooth regime with small roughness Reynolds numbers. Under the transitional regime, the solute transfer coefficient (K L + ) is enhanced and the effect of Schmidt number is weakened by increasing roughness Reynolds number. Under the rough regime, the solute transfer is suppressed by the transition layer (Brinkman layer) and controlled by the bed permeability. Moreover, it is found that water depth, friction velocity and bed permeability can be used to estimate the solute transfer velocity (K L ) under the completely rough regime. Copyright © 2017 Elsevier Ltd. All rights reserved.

Aqueous turbulence structure immediately adjacent to the air - water interface and interfacial gas exchange

NASA Astrophysics Data System (ADS)

Wang, Binbin

Air-sea interaction and the interfacial exchange of gas across the air-water interface are of great importance in coupled atmospheric-oceanic environmental systems. Aqueous turbulence structure immediately adjacent to the air-water interface is the combined result of wind, surface waves, currents and other environmental forces and plays a key role in energy budgets, gas fluxes and hence the global climate system. However, the quantification of turbulence structure sufficiently close to the air-water interface is extremely difficult. The physical relationship between interfacial gas exchange and near surface turbulence remains insufficiently investigated. This dissertation aims to measure turbulence in situ in a complex environmental forcing system on Lake Michigan and to reveal the relationship between turbulent statistics and the CO2 flux across the air-water interface. The major objective of this dissertation is to investigate the physical control of the interfacial gas exchange and to provide a universal parameterization of gas transfer velocity from environmental factors, as well as to propose a mechanistic model for the global CO2 flux that can be applied in three dimensional climate-ocean models. Firstly, this dissertation presents an advanced measurement instrument, an in situ free floating Particle Image Velocimetry (FPIV) system, designed and developed to investigate the small scale turbulence structure immediately below the air-water interface. Description of hardware components, design of the system, measurement theory, data analysis procedure and estimation of measurement error were provided. Secondly, with the FPIV system, statistics of small scale turbulence immediately below the air-water interface were investigated under a variety of environmental conditions. One dimensional wave-number spectrum and structure function sufficiently close to the water surface were examined. The vertical profiles of turbulent dissipation rate were intensively studied. Comparison between the turbulence structures measured during the wind wave initiation period and those obtained during the growing period was presented. Significant wave effects on near surface turbulence were found. A universal scaling law was proposed to parameterize turbulent dissipation rate immediately below the air-water interface with friction velocity, significant wave height and wave age. Finally, the gas transfer velocity was measured with a floating chamber (FC) system, along with simultaneously FPIV measurements. Turbulent dissipation rate both at the interface and at a short distance away from the interface (~ 10 cm) were analyzed and used to examine the small scale eddy model. The model coefficient was found to be dependent on the level of turbulence, instead of being a constant. An empirical relationship between the model coefficient and turbulent dissipation rate was provided, which improved the accuracy of the gas transfer velocity estimation by more than 100% for data acquired. Other data from the literature also supported this empirical relation. Furthermore, the relationship between model coefficient and turbulent Reynolds number was also investigated. In addition to physical control of gas exchange, the disturbance on near surface hydrodynamics by the FC was also discussed. Turbulent dissipation rates are enhanced at the short distance away from the interface, while the surface dissipation rates do not change significantly.

Coherent Electron Transfer at the Ag / Graphite Heterojunction Interface

NASA Astrophysics Data System (ADS)

Tan, Shijing; Dai, Yanan; Zhang, Shengmin; Liu, Liming; Zhao, Jin; Petek, Hrvoje

2018-03-01

Charge transfer in transduction of light to electrical or chemical energy at heterojunctions of metals with semiconductors or semimetals is believed to occur by photogenerated hot electrons in metal undergoing incoherent internal photoemission through the heterojunction interface. Charge transfer, however, can also occur coherently by dipole coupling of electronic bands at the heterojunction interface. Microscopic physical insights into how transfer occurs can be elucidated by following the coherent polarization of the donor and acceptor states on the time scale of electronic dephasing. By time-resolved multiphoton photoemission spectroscopy (MPP), we investigate the coherent electron transfer from an interface state that forms upon chemisorption of Ag nanoclusters onto graphite to a σ symmetry interlayer band of graphite. Multidimensional MPP spectroscopy reveals a resonant two-photon transition, which dephases within 10 fs completing the coherent transfer.

An MPA-IO interface to HPSS

NASA Technical Reports Server (NTRS)

Jones, Terry; Mark, Richard; Martin, Jeanne; May, John; Pierce, Elsie; Stanberry, Linda

1996-01-01

This paper describes an implementation of the proposed MPI-IO (Message Passing Interface - Input/Output) standard for parallel I/O. Our system uses third-party transfer to move data over an external network between the processors where it is used and the I/O devices where it resides. Data travels directly from source to destination, without the need for shuffling it among processors or funneling it through a central node. Our distributed server model lets multiple compute nodes share the burden of coordinating data transfers. The system is built on the High Performance Storage System (HPSS), and a prototype version runs on a Meiko CS-2 parallel computer.

Programs for transferring data between a relational data base and a finite element structural analysis program

NASA Technical Reports Server (NTRS)

Johnson, S. C.

1982-01-01

An interface system for passing data between a relational information management (RIM) data base complex and engineering analysis language (EAL), a finite element structural analysis program is documented. The interface system, implemented on a CDC Cyber computer, is composed of two FORTRAN programs called RIM2EAL and EAL2RIM. The RIM2EAL reads model definition data from RIM and creates a file of EAL commands to define the model. The EAL2RIM reads model definition and EAL generated analysis data from EAL's data library and stores these data dirctly in a RIM data base. These two interface programs and the format for the RIM data complex are described.

Micro-cooler enhancements by barrier interface analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stephen, A.; Dunn, G. M.; Glover, J.

A novel gallium arsenide (GaAs) based micro-cooler design, previously analysed both experimentally and by an analytical Heat Transfer (HT) model, has been simulated using a self-consistent Ensemble Monte Carlo (EMC) model for a more in depth analysis of the thermionic cooling in the device. The best fit to the experimental data was found and was used in conjunction with the HT model to estimate the cooler-contact resistance. The cooling results from EMC indicated that the cooling power of the device is highly dependent on the charge distribution across the leading interface. Alteration of this charge distribution via interface extensions onmore » the nanometre scale has shown to produce significant changes in cooler performance.« less

Nano-inspired smart interfaces: fluidic interactivity and its impact on heat transfer

NASA Astrophysics Data System (ADS)

Kim, Beom Seok; Lee, Byoung In; Lee, Namkyu; Choi, Geehong; Gemming, Thomas; Cho, Hyung Hee

2017-03-01

Interface-inspired convection is a key heat transfer scheme for hot spot cooling and thermal energy transfer. An unavoidable trade-off of the convective heat transfer is pressure loss caused by fluidic resistance on an interface. To overcome this limitation, we uncover that nano-inspired interfaces can trigger a peculiar fluidic interactivity, which can pursue all the two sides of the coin: heat transfer and fluidic friction. We demonstrate the validity of a quasi-fin effect of Si-based nanostructures based on conductive capability of heat dissipation valid under the interactivity with fluidic viscous sublayer. The exclusive fluid-interface friction is achieved when the height of the nanostructures is much less than the thickness of the viscous sublayers in the turbulent regime. The strategic nanostructures show an enhancement of heat transfer coefficients in the wall jet region by more than 21% without any significant macroscale pressure loss under single-phase impinging jet. Nanostructures guaranteeing fluid access via an equivalent vacancy larger than the diffusive path length of viscid flow lead to local heat transfer enhancement of more than 13% at a stagnation point. Functional nanostructures will give shape to possible breakthroughs in heat transfer and its optimization can be pursued for engineered systems.

Two-phase charge-coupled device

NASA Technical Reports Server (NTRS)

Kosonocky, W. F.; Carnes, J. E.

1973-01-01

A charge-transfer efficiency of 99.99% per stage was achieved in the fat-zero mode of operation of 64- and 128-stage two-phase charge-coupled shift registers at 1.0-MHz clock frequency. The experimental two-phase charge-coupled shift registers were constructed in the form of polysilicon gates overlapped by aluminum gates. The unidirectional signal flow was accomplished by using n-type substrates with 0.5 to 1.0 ohm-cm resistivity in conjunction with a channel oxide thickness of 1000 A for the polysilicon gates and 3000 A for the aluminum gates. The operation of the tested shift registers with fat zero is in good agreement with the free-charge transfer characteristics expected for the tested structures. The charge-transfer losses observed when operating the experimental shift registers without the fat zero are attributed to fast interface state trapping. The analytical part of the report contains a review backed up by an extensive appendix of the free-charge transfer characteristics of CCD's in terms of thermal diffusion, self-induced drift, and fringing field drift. Also, a model was developed for the charge-transfer losses resulting from charge trapping by fast interface states. The proposed model was verified by the operation of the experimental two-phase charge-coupled shift registers.

Gate Tuning of Förster Resonance Energy Transfer in a Graphene - Quantum Dot FET Photo-Detector.

PubMed

Li, Ruifeng; Schneider, Lorenz Maximilian; Heimbrodt, Wolfram; Wu, Huizhen; Koch, Martin; Rahimi-Iman, Arash

2016-06-20

Graphene photo-detectors functionalized by colloidal quantum dots (cQDs) have been demonstrated to show effective photo-detection. Although the transfer of charge carriers or energy from the cQDs to graphene is not sufficiently understood, it is clear that the mechanism and efficiency of the transfer depends on the morphology of the interface between cQDs and graphene, which is determined by the shell of the cQDs in combination with its ligands. Here, we present a study of a graphene field-effect transistor (FET), which is functionalized by long-ligand CdSe/ZnS core/shell cQDs. Time-resolved photo-luminescence from the cQDs as a function of the applied gate voltage has been investigated in order to probe transfer dynamics in this system. Thereby, a clear modification of the photo-luminescence lifetime has been observed, indicating a change of the decay channels. Furthermore, we provide responsivities under a Förster-like energy transfer model as a function of the gate voltage in support of our findings. The model shows that by applying a back-gate voltage to the photo-detector, the absorption can be tuned with respect to the photo-luminescence of the cQDs. This leads to a tunable energy transfer rate across the interface of the photo-detector, which offers an opportunity to optimize the photo-detection.

Ultrafast direct electron transfer at organic semiconductor and metal interfaces.

PubMed

Xiang, Bo; Li, Yingmin; Pham, C Huy; Paesani, Francesco; Xiong, Wei

2017-11-01

The ability to control direct electron transfer can facilitate the development of new molecular electronics, light-harvesting materials, and photocatalysis. However, control of direct electron transfer has been rarely reported, and the molecular conformation-electron dynamics relationships remain unclear. We describe direct electron transfer at buried interfaces between an organic polymer semiconductor film and a gold substrate by observing the first dynamical electric field-induced vibrational sum frequency generation (VSFG). In transient electric field-induced VSFG measurements on this system, we observe dynamical responses (<150 fs) that depend on photon energy and polarization, demonstrating that electrons are directly transferred from the Fermi level of gold to the lowest unoccupied molecular orbital of organic semiconductor. Transient spectra further reveal that, although the interfaces are prepared without deliberate alignment control, a subensemble of surface molecules can adopt conformations for direct electron transfer. Density functional theory calculations support the experimental results and ascribe the observed electron transfer to a flat-lying polymer configuration in which electronic orbitals are found to be delocalized across the interface. The present observation of direct electron transfer at complex interfaces and the insights gained into the relationship between molecular conformations and electron dynamics will have implications for implementing novel direct electron transfer in energy materials.

Ion transfer from an atmospheric pressure ion funnel into a mass spectrometer with different interface options: Simulation-based optimization of ion transmission efficiency.

PubMed

Mayer, Thomas; Borsdorf, Helko

2016-02-15

We optimized an atmospheric pressure ion funnel (APIF) including different interface options (pinhole, capillary, and nozzle) regarding a maximal ion transmission. Previous computer simulations consider the ion funnel itself and do not include the geometry of the following components which can considerably influence the ion transmission into the vacuum stage. Initially, a three-dimensional computer-aided design (CAD) model of our setup was created using Autodesk Inventor. This model was imported to the Autodesk Simulation CFD program where the computational fluid dynamics (CFD) were calculated. The flow field was transferred to SIMION 8.1. Investigations of ion trajectories were carried out using the SDS (statistical diffusion simulation) tool of SIMION, which allowed us to evaluate the flow regime, pressure, and temperature values that we obtained. The simulation-based optimization of different interfaces between an atmospheric pressure ion funnel and the first vacuum stage of a mass spectrometer require the consideration of fluid dynamics. The use of a Venturi nozzle ensures the highest level of transmission efficiency in comparison to capillaries or pinholes. However, the application of radiofrequency (RF) voltage and an appropriate direct current (DC) field leads to process optimization and maximum ion transfer. The nozzle does not hinder the transfer of small ions. Our high-resolution SIMION model (0.01 mm grid unit(-1) ) under consideration of fluid dynamics is generally suitable for predicting the ion transmission through an atmospheric-vacuum system for mass spectrometry and enables the optimization of operational parameters. A Venturi nozzle inserted between the ion funnel and the mass spectrometer permits maximal ion transmission. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Dissolved oxygen transfer to sediments by sweep and eject motions in aquatic environments

USGS Publications Warehouse

O'Connor, B.L.; Hondzo, Miki

2008-01-01

Dissolved oxygen (DO) concentrations were quantified near the sediment-water interface to evaluate DO transfer to sediments in a laboratory recirculating flume and open channel under varying fluid-flow conditions. DO concentration fluctuations were observed within the diffusive sublayer, as defined by the time-averaged DO concentration gradient near the sediment-water interface. Evaluation of the DO concentration fluctuations along with detailed fluid-flow characterizations were used to quantify quasi-periodic sweep and eject motions (bursting events) near the sediments. Bursting events dominated the Reynolds shear stresses responsible for momentum and mass fluctuations near the sediment bed. Two independent methods for detecting bursting events using DO concentration and velocity data produced consistent results. The average time between bursting events was scaled with wall variables and was incorporated into a similarity model to describe the dimensionless mass transfer coefficient (Sherwood number, Sh) in terms of the Reynolds number, Re, and Schmidt number, Sc, which described transport in the flow. The scaling of bursting events was employed with the similarity model to quantify DO transfer to sediments and results showed a high degree of agreement with experimental data. ?? 2008, by the American Society of Limnology and Oceanography, Inc.

Affinity of the interface between hydroxyapatite (0001) and titanium (0001) surfaces: a first-principles investigation.

PubMed

Sun, Jin P; Dai, Jianhong; Song, Yan; Wang, You; Yang, Rui

2014-12-10

A basic understanding of the affinity between the hydroxyapatite (HA) and α-Ti surfaces is obtained through electronic structure calculations by first-principles method. The surface energies of HA(0001), HA (011̅0), HA (101̅1), and Ti(0001) surfaces have been calculated. The HA(0001) presents the most thermodynamically stable of HA. The HA/Ti interfaces were constructed by two kinds of interface models, the single interface (denoted as SI) and the double-interface (denoted as DI). Two methods, the full relaxation and the UBER, were applied to determine the interfacial separation and the atomic arrangement in the interfacial zone. The works of adhesion of interfaces with various stoichiometric HA surfaces were evaluated. For the HA(0001)/Ti(0001) interfaces, the work of adhesion is strongly dependent on the chemical environment of the HA surface. The values are -2.33, -1.52, and -0.80 J/m(2) for the none-, single-, and double-Ca terminated HA/Ti interfaces, respectively. The influence of atomic relaxation on the work of adhesion and interface separation is discussed. Full relaxation results include -1.99 J/m(2) work of adhesion and 0.220 nm separation between HA and Ti for the DI of 1-Ca-HA/Ti interface, while they are -1.14 J/m(2) and 0.235 nm by partial relaxation. Analysis of electronic structure reveals that charge transfer between HA and Ti slabs occurs during the formation of the HA/Ti interface. The transfer generates the Ti-O or Ti-Ca bonds across the interface and drives the HA/Ti interface system to metallic characteristic. The energetically favorable interfaces are formed when the outmost layer of HA comprises more O atoms at the interface.

Kinetic model of mass transfer through gas liquid interface in laser surface alloying

NASA Astrophysics Data System (ADS)

Gnedovets, A. G.; Portnov, O. M.; Smurov, I.; Flamant, G.

1997-02-01

In laser surface alloying from gas atmosphere neither surface concentration nor the flux of the alloying elements are known beforehand. They should be determined from the combined solution of heat and mass transfer equations with an account for the kinetics of interaction of a gas with a melt. Kinetic theory description of mass transfer through the gas-liquid interface is applied to the problem of laser surface alloying of iron from the atmosphere of molecular nitrogen. The activation nature of gas molecules dissociation at the surface is considered. It is shown that under pulsed-periodic laser action the concentration profiles of the alloying element have maxima situated close to the surface of the metal. The efficiency of surface alloying increases steeply under laser-plasma conditions which results in the formation of highly supersaturated gas solutions in the metal.

Space transfer vehicle concepts and requirements study. Volume 2, book 3: STV system interfaces

NASA Technical Reports Server (NTRS)

Weber, Gary A.

1991-01-01

This report presents the results of systems analyses and conceptual design of space transfer vehicles (STV). The missions examined included piloted and unpiloted lunar outpost support and spacecraft servicing, and unpiloted payload delivery to various earth and solar orbits. The study goal was to examine the mission requirements and provide a decision data base for future programmatic development plans. The final lunar transfer vehicles provided a wide range of capabilities and interface requirements while maintaining a constant payload mission model. Launch vehicle and space station sensitivity was examined, with the final vehicles as point design covering the range of possible options. Development programs were defined and technology readiness levels for different options were determined. Volume 1 presents the executive summary, volume 2 provides the study results, and volume 3 the cost and WBS data.

Molecular-Scale Investigation of Heavy Metal Ions at a Charged Langmuir Monolayer

NASA Astrophysics Data System (ADS)

Rock, William; Qiao, Baofu; Uysal, Ahmet; Bu, Wei; Lin, Binhua

Solvent extraction - the surfactant-aided preferential transfer of a species from an aqueous to an organic phase - is an important technique used in heavy and precious metal refining and reprocessing. Solvent extraction requires transfer through an oil/water interface, and interfacial interactions are expected to control transfer kinetics and phase stability, yet these key interactions are poorly understood. Langmuir monolayers with charged headgroups atop concentrated salt solutions containing heavy metal ions act as a model of solvent extraction interfaces; studies of ions at a charged surface are also fundamentally important to many other phenomena including protein solvation, mineral surface chemistry, and electrochemistry. We probe these charged interfaces using a variety of surface-sensitive techniques - vibrational sum frequency generation (VSFG) spectroscopy, x-ray reflectivity (XRR), x-ray fluorescence near total reflection (XFNTR), and grazing incidence diffraction (GID). We integrate experiments with Molecular Dynamics (MD) simulations to uncover the molecular-level interfacial structure. This work is supported by the U.S. DOE, BES, Contract DE-AC02-06CH11357. ChemMatCARS is supported by NSF/CHE-1346572.

Three-Dimensional Mathematical Model of Oxygen Transport Behavior in Electroslag Remelting Process

NASA Astrophysics Data System (ADS)

Huang, Xuechi; Li, Baokuan; Liu, Zhongqiu

2018-04-01

A transient three-dimensional model has been proposed to investigate the oxygen transport behavior in electroslag remelting process. The electromagnetism, heat transfer, multiphase flow, and species transport were calculated simultaneously by finite volume method. The volume of fluid approach was adopted to trace the metal-slag-air three-phase flow. Based on the necessary thermodynamics of oxygen transport behavior, a kinetic model was established to predict the mass source terms in species transport equation. The kinetic correction factor was proposed to account for the effect of the oxide scale formed on the electrode on the FeO content in slag. Finally, the effect of applied current on the oxygen transfer was studied. The predicted result agrees well with the measured data when the kinetic correction factor is set to be 0.5. The temperature distribution that affects the thermodynamics differs at the interfaces. The oxygen in air is absorbed into slag due to the oxidation at the slag/air interface. The Fe2O3 in slag and the oxide scale contribute to the increase of FeO content in slag, and the latter one plays the leading role. The oxygen transfer from slag to metal mainly occurs during the formation of the droplet at the slag/metal droplet interface. With the current increasing from 1200 to 1800 A, the oxygen content increases from 76.4 to 89.8 ppm, and then slightly declines to 89.2 ppm when the current increases to 2100 A.

Social Interface Model: Theorizing Ecological Post-Delivery Processes for Intervention Effects.

PubMed

Pettigrew, Jonathan; Segrott, Jeremy; Ray, Colter D; Littlecott, Hannah

2018-01-03

Successful prevention programs depend on a complex interplay among aspects of the intervention, the participant, the specific intervention setting, and the broader set of contexts with which a participant interacts. There is a need to theorize what happens as participants bring intervention ideas and behaviors into other life-contexts, and theory has not yet specified how social interactions about interventions may influence outcomes. To address this gap, we use an ecological perspective to develop the social interface model. This paper presents the key components of the model and its potential to aid the design and implementation of prevention interventions. The model is predicated on the idea that intervention message effectiveness depends not only on message aspects but also on the participants' adoption and adaptation of the message vis-à-vis their social ecology. The model depicts processes by which intervention messages are received and enacted by participants through social processes occurring within and between relevant microsystems. Mesosystem interfaces (negligible interface, transference, co-dependence, and interdependence) can facilitate or detract from intervention effects. The social interface model advances prevention science by theorizing that practitioners can create better quality interventions by planning for what occurs after interventions are delivered.

Scanning force microscopy at the air-water interface of an air bubble coated with pulmonary surfactant.

PubMed Central

Knebel, D; Sieber, M; Reichelt, R; Galla, H-J; Amrein, M

2002-01-01

To study the structure-function relationship of pulmonary surfactant under conditions close to nature, molecular films of a model system consisting of dipalmitoylphosphatidylcholine, dipalmitoylphosphatidylglycerol, and surfactant-associated protein C were prepared at the air-water interface of air bubbles about the size of human alveoli (diameter of 100 microm). The high mechanical stability as well as the absence of substantial film flow, inherent to small air bubbles, allowed for scanning force microscopy (SFM) directly at the air-water interface. The SFM topographical structure was correlated to the local distribution of fluorescent-labeled dipalmitoylphosphatidylcholine, as revealed from fluorescence light microscopy of the same bubbles. Although SFM has proven before to be exceptionally well suited to probe the structure of molecular films of pulmonary surfactant, the films so far had to be transferred onto a solid support from the air-water interface of a film balance, where they had been formed. This made them prone to artifacts imposed by the transfer. Moreover, the supported monolayers disallowed the direct observation of the structural dynamics associated with expansion and compression of the films as upon breathing. The current findings are compared in this respect to our earlier findings from films, transferred onto a solid support. PMID:11751334

Simulation of Gravity Effects on Bulk Crystal Growth with Effects on undercooling

NASA Astrophysics Data System (ADS)

Chuang, S.-H.; Lu, M.-F.

For the production of a perfect single crystal by Bridgman, it is important to acquire the correct information about the heat transfer mechanism and to control the heat transfer in the Bridgman furnace. Because the quality of the crystal is closely related to its thermal history and the transport phenomena in the furnace. Ma et al. (2004) presented that faceting simulation of bulk crystal growth with undercooling method. Lan et al. (2003) developed a new model to study heat flow and facet formation in Bridgman growth with the undercooling satisfied the given growth mechanism. Considering the gravity effects added kinetic undercooling is thus developed. Heat conduction, convection and radiation are considered and coupled with the two-dimensional transient undercooling simulation. The solidification interface temperature is related to the undercooling along the interface and the melting temperature. In this investigation, we are going to apply the developed model to simulate interface in vertical Bridgman crystal growth process for yttrium aluminum garnet subjected to the normal gravity to microgravity. Also, it discusses the effect upon the shape and the propagation of the solidification crystal front.

GaAs-oxide interface states - A gigantic photoionization effect and its implications to the origin of these states

NASA Technical Reports Server (NTRS)

Lagowski, J.; Walukiewicz, W.; Kazior, T. E.; Gatos, H. C.; Siejka, J.

1981-01-01

Gigantic photoionization was discovered on GaAs-oxide interfaces leading to the discharge of deep surface states with rates exceeding 1000 times those of photoionization transitions to the conduction band. It exhibits a peak similar to acceptor-donor transitions and is explained as due to energy transfer from photo-excited donor-acceptor pairs to deep surface states. This new process indicates the presence of significant concentrations of shallow donor and acceptor levels not recognized in previous interface models.

Modeling Europa's Ice-Ocean Interface

NASA Astrophysics Data System (ADS)

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.

Tuning charge transfer in the LaTiO3/RO/LaNiO3 (R = rare-earth) superlattices by the rare-earth oxides interfaces from a first-principles calculation

NASA Astrophysics Data System (ADS)

Yao, Fen; Zhang, Lifang; Meng, Junling; Liu, Xiaojuan; Zhang, Xiong; Zhang, Wenwen; Meng, Jian; Zhang, Hongjie

2018-03-01

We investigate the internal charge transfer at the isopolar interfaces in LaTiO3/RO/LaNiO3 (R = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) superlattices by means of density functional theory calculations. The charge transfer from Ti sites to Ni sites in all superlattices is induced by the electronegativity difference between the elements Ti and Ni, and the lanthanide oxides interfaces can modulate the amount of charge transfer. Comparison of the perovskite heterostructures with the different rare-earth interfaces shows that increasing the deviations of bond angles from 180.0° and the oxygen motions near the interfaces enhance charge transfer. The 4f electrons themselves of rare-earth elements have faint influences on charge transfer. In addition, the reasons why our calculated 4f states of Sm and Tm elements disagree with the experimental systems have been provided. It is hoped that all the calculated results could be used to design new functional nanoelectronic devices in perovskite oxides.

Nano-inspired smart interfaces: fluidic interactivity and its impact on heat transfer

PubMed Central

Kim, Beom Seok; Lee, Byoung In; Lee, Namkyu; Choi, Geehong; Gemming, Thomas; Cho, Hyung Hee

2017-01-01

Interface-inspired convection is a key heat transfer scheme for hot spot cooling and thermal energy transfer. An unavoidable trade-off of the convective heat transfer is pressure loss caused by fluidic resistance on an interface. To overcome this limitation, we uncover that nano-inspired interfaces can trigger a peculiar fluidic interactivity, which can pursue all the two sides of the coin: heat transfer and fluidic friction. We demonstrate the validity of a quasi-fin effect of Si-based nanostructures based on conductive capability of heat dissipation valid under the interactivity with fluidic viscous sublayer. The exclusive fluid-interface friction is achieved when the height of the nanostructures is much less than the thickness of the viscous sublayers in the turbulent regime. The strategic nanostructures show an enhancement of heat transfer coefficients in the wall jet region by more than 21% without any significant macroscale pressure loss under single-phase impinging jet. Nanostructures guaranteeing fluid access via an equivalent vacancy larger than the diffusive path length of viscid flow lead to local heat transfer enhancement of more than 13% at a stagnation point. Functional nanostructures will give shape to possible breakthroughs in heat transfer and its optimization can be pursued for engineered systems. PMID:28345613

Numerical study of effect of elastomeric stress absorbers on stress reduction in bone-dental implant interface.

PubMed

Mehdi, Ghalem; Belarbi, Abderrahmane; Mansouri, Bensmaine; Azari, Zitouni

2015-01-01

This paper focused on optimal stress distribution in the mandibular bone surrounding a dental implant and is devoted to the development of a modified Osteoplant® implant type in order to minimize stress concentration in the bone-implant interface. This study investigated 0.4 mm thick layers of two elastomeric stress barriers incorporated into the dental implant using 3-D finite element analysis. Overall, this proposed implant provoked lower load transfer in bone-implant interface due to the effect of the elastomers as stress absorbers. The stress level in the bone was reduced between 28% and 42% for three load cases: 75 N, 60 N and 27 N in corono-apical, linguo-buccal and disto-mesial direction, respectively. The proposed model provided an acceptable solution for load transfer reduction to the mandible. This investigation also permitted to choose how to incorporate two elastomers into the Osteoplant® implant system.

Interplay between the spin transfer and spin orbit torques on domain walls at the 5d/3d-alloy interfaces

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Okatov, Sergey; Zarzhitsky, Pavel; Chshiev, Mairbek; Velev, Julian; Butler, William; Mryasov, Oleg

2014-03-01

The manipulations of domain wall (DW) in thin ferromagnetic layers by current and the spin-orbit coupling (SOC) have attracted significant interest. We report two band model calculations of the spin torque (ST) and the spin current (SC) at 5d/3d interfaces with head-to-head, Bloch and Neel DWs. These calculations are based on the non-equilibrium Green Function formalism and the tight binding Hamiltonian including the s-d exchange interactions and the Rashba SOC parameterized on the basis of ab-initio calculations for Fe/W, FeCo/Ta and Co/Pt interfaces. We find that SOC significantly modifies the ST and violates relations between the spin transfer torque and the divergence of the spin current. This work was supported in part by a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

Ultrafast electron transfer at organic semiconductor interfaces: Importance of molecular orientation

DOE PAGES

Ayzner, Alexander L.; Nordlund, Dennis; Kim, Do -Hwan; ...

2014-12-04

Much is known about the rate of photoexcited charge generation in at organic donor/acceptor (D/A) heterojunctions overaged over all relative arrangements. However, there has been very little experimental work investigating how the photoexcited electron transfer (ET) rate depends on the precise relative molecular orientation between D and A in thin solid films. This is the question that we address in this work. We find that the ET rate depends strongly on the relative molecular arrangement: The interface where the model donor compound copper phthalocyanine is oriented face-on with respect to the fullerene C 60 acceptor yields a rate that ismore » approximately 4 times faster than that of the edge-on oriented interface. Our results suggest that the D/A electronic coupling is significantly enhanced in the face-on case, which agrees well with theoretical predictions, underscoring the importance of controlling the relative interfacial molecular orientation.« less

Two-Fluid Models and Interfacial Area Transport in Microgravity Condition

NASA Technical Reports Server (NTRS)

Ishii, Mamoru; Sun, Xiao-Dong; Vasavada, Shilp

2004-01-01

The objective of the present study is to develop a two-fluid model formulation with interfacial area transport equation applicable for microgravity conditions. The new model is expected to make a leapfrog improvement by furnishing the constitutive relations for the interfacial interaction terms with the interfacial area transport equation, which can dynamically model the changes of the interfacial structures. In the first year of this three-year project supported by the U.S. NASA, Office of Biological and Physics Research, the primary focus is to design and construct a ground-based, microgravity two-phase flow simulation facility, in which two immiscible fluids with close density will be used. In predicting the two-phase flow behaviors in any two-phase flow system, the interfacial transfer terms are among the most essential factors in the modeling. These interfacial transfer terms in a two-fluid model specify the rate of phase change, momentum exchange, and energy transfer at the interface between the two phases. For the two-phase flow under the microgravity condition, the stability of the fluid particle interface and the interfacial structures are quite different from those under normal gravity condition. The flow structure may not reach an equilibrium condition and the two fluids may be loosely coupled such that the inertia terms of each fluid should be considered separately by use of the two-fluid model. Previous studies indicated that, unless phase-interaction terms are accurately modeled in the two-fluid model, the complex modeling does not necessarily warrant an accurate solution.

Conjugated block copolymers as model materials to examine charge transfer in donor-acceptor systems

NASA Astrophysics Data System (ADS)

Gomez, Enrique; Aplan, Melissa; Lee, Youngmin

Weak intermolecular interactions and disorder at junctions of different organic materials limit the performance and stability of organic interfaces and hence the applicability of organic semiconductors to electronic devices. The lack of control of interfacial structure has also prevented studies of how driving forces promote charge photogeneration, leading to conflicting hypotheses in the organic photovoltaic literature. Our approach has focused on utilizing block copolymer architectures -where critical interfaces are controlled and stabilized by covalent bonds- to provide the hierarchical structure needed for high-performance organic electronics from self-assembled soft materials. For example, we have demonstrated control of donor-acceptor heterojunctions through microphase-separated conjugated block copolymers to achieve 3% power conversion efficiencies in non-fullerene photovoltaics. Furthermore, incorporating the donor-acceptor interface within the molecular structure facilitates studies of charge transfer processes. Conjugated block copolymers enable studies of the driving force needed for exciton dissociation to charge transfer states, which must be large to maximize charge photogeneration but must be minimized to prevent losses in photovoltage in solar cell devices. Our work has systematically varied the chemical structure, energetics, and dielectric constant to perturb charge transfer. As a consequence, we predict a minimum dielectric constant needed to minimize the driving force and therefore simultaneously maximize photocurrent and photovoltage in organic photovoltaic devices.

Exciton management in organic photovoltaic multidonor energy cascades.

PubMed

Griffith, Olga L; Forrest, Stephen R

2014-05-14

Multilayer donor regions in organic photovoltaics show improved power conversion efficiency when arranged in decreasing exciton energy order from the anode to the acceptor interface. These so-called "energy cascades" drive exciton transfer from the anode to the dissociating interface while reducing exciton quenching and allowing improved overlap with the solar spectrum. Here we investigate the relative importance of exciton transfer and blocking in a donor cascade employing diphenyltetracene (D1), rubrene (D2), and tetraphenyldibenzoperiflanthene (D3) whose optical gaps monotonically decrease from D1 to D3. In this structure, D1 blocks excitons from quenching at the anode, D2 accepts transfer of excitons from D1 and blocks excitons at the interface between D2 and D3, and D3 contributes the most to the photocurrent due to its strong absorption at visible wavelengths, while also determining the open circuit voltage. We observe singlet exciton Förster transfer from D1 to D2 to D3 consistent with cascade operation. The power conversion efficiency of the optimized cascade OPV with a C60 acceptor layer is 7.1 ± 0.4%, which is significantly higher than bilayer devices made with only the individual donors. We develop a quantitative model to identify the dominant exciton processes that govern the photocurrent generation in multilayer organic structures.

Dose equivalent near the bone-soft tissue interface from nuclear fragments produced by high-energy protons

NASA Technical Reports Server (NTRS)

Shavers, M. R.; Poston, J. W.; Cucinotta, F. A.; Wilson, J. W.

1996-01-01

During manned space missions, high-energy nucleons of cosmic and solar origin collide with atomic nuclei of the human body and produce a broad linear energy transfer spectrum of secondary particles, called target fragments. These nuclear fragments are often more biologically harmful than the direct ionization of the incident nucleon. That these secondary particles increase tissue absorbed dose in regions adjacent to the bone-soft tissue interface was demonstrated in a previous publication. To assess radiological risks to tissue near the bone-soft tissue interface, a computer transport model for nuclear fragments produced by high energy nucleons was used in this study to calculate integral linear energy transfer spectra and dose equivalents resulting from nuclear collisions of 1-GeV protons transversing bone and red bone marrow. In terms of dose equivalent averaged over trabecular bone marrow, target fragments emitted from interactions in both tissues are predicted to be at least as important as the direct ionization of the primary protons-twice as important, if recently recommended radiation weighting factors and "worst-case" geometry are used. The use of conventional dosimetry (absorbed dose weighted by aa linear energy transfer-dependent quality factor) as an appropriate framework for predicting risk from low fluences of high-linear energy transfer target fragments is discussed.

Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation.

PubMed

Pan, Qing-Qing; Li, Shuang-Bao; Duan, Ying-Chen; Wu, Yong; Zhang, Ji; Geng, Yun; Zhao, Liang; Su, Zhong-Min

2017-11-29

The interface characteristic is a crucial factor determining the power conversion efficiency of organic solar cells (OSCs). In this work, our aim is to conduct a comparative study on the interface characteristics between the very famous non-fullerene acceptor, ITIC, and a fullerene acceptor, PC71BM by combining molecular dynamics simulations with density functional theory. Based on some typical interface models of the acceptor ITIC or PC71BM and the donor PBDB-T selected from MD simulation, besides the evaluation of charge separation/recombination rates, the relative positions of Frenkel exciton (FE) states and the charge transfer states along with their oscillator strengths are also employed to estimate the charge separation abilities. The results show that, when compared with those for the PBDB-T/PC71BM interface, the CT states are more easily formed for the PBDB-T/ITIC interface by either the electron transfer from the FE state or direct excitation, indicating the better charge separation ability of the former. Moreover, the estimation of the charge separation efficiency manifests that although these two types of interfaces have similar charge recombination rates, the PBDB-T/ITIC interface possesses the larger charge separation rates than those of the PBDB-T/PC71BM interface. Therefore, the better match between PBDB-T and ITIC together with a larger charge separation efficiency at the interface are considered to be the reasons for the prominent performance of ITIC in OSCs.

[Placental transfer of drugs].

PubMed

Evain-Brion, Danièle; Berveiller, Paul; Gil, Sophie

2014-01-01

With more than 830,000 live births in France, a great number of pregnant women are concerned by a treatment during pregnancy and many questions revolve around appreciating medication-related risks during pregnancy. The human placenta is the interface between mother and fetus and remains difficult to study for ethical reasons. Placental transfer of drugs from mother to fetus is dependent on their physicochemical properties, maternal and fetal factors and placental factors. The human placental perfusion model is the only experimental model to study human placental transfer of drugs in organized placental tissue. In vitro models utilizing cell cultures are mostly limited to the investigation of cellular toxicity along pregnancy or specific transfer mechanisms, such as their interaction with transporters. Taking advantage of the complementarity of these models, it will be possible to develop a rational use of drugs during this period. © 2014 Société Française de Pharmacologie et de Thérapeutique.

CAD-centric Computation Management System for a Virtual TBM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramakanth Munipalli; K.Y. Szema; P.Y. Huang

HyPerComp Inc. in research collaboration with TEXCEL has set out to build a Virtual Test Blanket Module (VTBM) computational system to address the need in contemporary fusion research for simulating the integrated behavior of the blanket, divertor and plasma facing components in a fusion environment. Physical phenomena to be considered in a VTBM will include fluid flow, heat transfer, mass transfer, neutronics, structural mechanics and electromagnetics. We seek to integrate well established (third-party) simulation software in various disciplines mentioned above. The integrated modeling process will enable user groups to interoperate using a common modeling platform at various stages of themore » analysis. Since CAD is at the core of the simulation (as opposed to computational meshes which are different for each problem,) VTBM will have a well developed CAD interface, governing CAD model editing, cleanup, parameter extraction, model deformation (based on simulation,) CAD-based data interpolation. In Phase-I, we built the CAD-hub of the proposed VTBM and demonstrated its use in modeling a liquid breeder blanket module with coupled MHD and structural mechanics using HIMAG and ANSYS. A complete graphical user interface of the VTBM was created, which will form the foundation of any future development. Conservative data interpolation via CAD (as opposed to mesh-based transfer), the regeneration of CAD models based upon computed deflections, are among the other highlights of phase-I activity.« less

Final Technical Report for the Energy Frontier Research Center Understanding Charge Separation and Transfer at Interfaces in Energy Materials (EFRC:CST)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vanden Bout, David A.

2015-09-14

Our EFRC was founded with the vision of creating a broadly collaborative and synergistic program that would lead to major breakthroughs in the molecular-level understanding of the critical interfacial charge separation and charge transfer (CST) processes that underpin the function of candidate materials for organic photovoltaic (OPV) and electrical-energy-storage (EES) applications. Research in these energy contexts shares an imposing challenge: How can we understand charge separation and transfer mechanisms in the presence of immense materials complexity that spans multiple length scales? To address this challenge, our 50-member Center undertook a total of 28 coordinated research projects aimed at unraveling themore » CST mechanisms that occur at interfaces in these nanostructured materials. This rigorous multi-year study of CST interfaces has greatly illuminated our understanding of early-timescale processes (e.g., exciton generation and dissociation dynamics at OPV heterojunctions; control of Li+-ion charging kinetics by surface chemistry) occurring in the immediate vicinity of interfaces. Program outcomes included: training of 72 graduate student and postdoctoral energy researchers at 5 institutions and spanning 7 academic disciplines in science and engineering; publication of 94 peer-reviewed journal articles; and dissemination of research outcomes via 340 conference, poster and other presentations. Major scientific outcomes included: implementation of a hierarchical strategy for understanding the electronic communication mechanisms and ultimate fate of charge carriers in bulk heterojunction OPV materials; systematic investigation of ion-coupled electron transfer processes in model Li-ion battery electrode/electrolyte systems; and the development and implementation of 14 unique technologies and instrumentation capabilities to aid in probing sub-ensemble charge separation and transfer mechanisms.« less

Transferability of polarizable models for ion-water electrostatic interaction

NASA Astrophysics Data System (ADS)

Masia, Marco

2009-06-01

Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li+- water and Cl--water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

Finite element analysis of the contact interface between trans-femoral stump and prosthetic socket.

PubMed

Zhang, Linlin; Zhu, Ming; Shen, Ling; Zheng, Feng

2013-01-01

Transfemoral amputees need prosthetic devices after amputation surgery, and the interface pressure between the residual limb and prosthetic socket has a significant effect on an amputee's satisfaction and comfort. The purpose of this study was to build a nonlinear finite element model to investigate the interface pressure between the above-knee residual limb and its prosthetic socket. The model was three-dimensional (3D) with consideration of nonlinear boundary conditions. Contact analysis was used to simulate the friction conditions between skin and the socket. The normal stresses up to 80.57 kPa at the distal end of the soft tissue. The longitudinal and circumferential shear stress distributions at the limb-socket interface were also simulated. This study explores the influences of load transfer between trans-femoral residual limb and its prosthetic socket.

ELECTRON TRANSFER MECHANISM AT THE SOLID-LIQUID INTERFACE OF PHYLLOSILICATES

EPA Science Inventory

Interfacial electron transfer processes on clay minerals have significant impact in natural environments and geochemical systems. Nitrobenzene was used as molecular probes to study the electron transfer mechanism at the solid-water interfaces of Fe-containing phyllosicates. For...

On the importance of the heat and mass transfer resistances in internally-cooled liquid desiccant dehumidifiers and regenerators

DOE PAGES

Woods, Jason; Kozubal, Eric

2018-02-06

Liquid desiccant heat and mass exchangers are a promising technology for efficient humidity control in buildings. Many researchers have investigated these exchangers, often using numerical models to predict their performance. However, there is a lack of information in the literature on the magnitude of the heat and mass transfer resistances, both for the dehumidifier (which absorbs moisture from the air) and the regenerator (which heats the liquid desiccant to re-concentrate it). This article focuses on internally-cooled, 3-fluid exchangers in a parallel plate geometry. Water heats or cools a desiccant across a plate, and the desiccant absorbs or releases water intomore » an airstream through a membrane. A sensitivity analysis was used to estimate the importance of each of the heat and mass transfer resistances (air, membrane, desiccant, plate, water), and how it changes with different design geometries. The results show that, for most designs, the latent and sensible heat transfer of the dehumidifier is dominated by the air mass transfer resistance and air heat transfer resistance, respectively. The air mass transfer resistance is also important for the regenerator, but much less so; the change in the desiccant equilibrium humidity ratio due to a change in either temperature or desiccant mass fraction is much higher at the regenerator's higher temperatures. This increases the importance of (1) getting heat from the water to the desiccant/membrane interface, and (2) diffusing salt ions quickly away from the desiccant/membrane interface. The membrane heat transfer and water heat transfer resistances were found to be the least important. These results can help inform decisions about what simplifying assumptions to make in numerical models, and can also help in designing these exchangers by understanding which resistances are most important.« less

On the importance of the heat and mass transfer resistances in internally-cooled liquid desiccant dehumidifiers and regenerators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Woods, Jason; Kozubal, Eric

Liquid desiccant heat and mass exchangers are a promising technology for efficient humidity control in buildings. Many researchers have investigated these exchangers, often using numerical models to predict their performance. However, there is a lack of information in the literature on the magnitude of the heat and mass transfer resistances, both for the dehumidifier (which absorbs moisture from the air) and the regenerator (which heats the liquid desiccant to re-concentrate it). This article focuses on internally-cooled, 3-fluid exchangers in a parallel plate geometry. Water heats or cools a desiccant across a plate, and the desiccant absorbs or releases water intomore » an airstream through a membrane. A sensitivity analysis was used to estimate the importance of each of the heat and mass transfer resistances (air, membrane, desiccant, plate, water), and how it changes with different design geometries. The results show that, for most designs, the latent and sensible heat transfer of the dehumidifier is dominated by the air mass transfer resistance and air heat transfer resistance, respectively. The air mass transfer resistance is also important for the regenerator, but much less so; the change in the desiccant equilibrium humidity ratio due to a change in either temperature or desiccant mass fraction is much higher at the regenerator's higher temperatures. This increases the importance of (1) getting heat from the water to the desiccant/membrane interface, and (2) diffusing salt ions quickly away from the desiccant/membrane interface. The membrane heat transfer and water heat transfer resistances were found to be the least important. These results can help inform decisions about what simplifying assumptions to make in numerical models, and can also help in designing these exchangers by understanding which resistances are most important.« less

A sharp interface Cartesian grid method for viscous simulation of shocked particle-laden flows

NASA Astrophysics Data System (ADS)

Das, Pratik; Sen, Oishik; Jacobs, Gustaaf; Udaykumar, H. S.

2017-09-01

A Cartesian grid-based sharp interface method is presented for viscous simulations of shocked particle-laden flows. The moving solid-fluid interfaces are represented using level sets. A moving least-squares reconstruction is developed to apply the no-slip boundary condition at solid-fluid interfaces and to supply viscous stresses to the fluid. The algorithms developed in this paper are benchmarked against similarity solutions for the boundary layer over a fixed flat plate and against numerical solutions for moving interface problems such as shock-induced lift-off of a cylinder in a channel. The framework is extended to 3D and applied to calculate low Reynolds number steady supersonic flow over a sphere. Viscous simulation of the interaction of a particle cloud with an incident planar shock is demonstrated; the average drag on the particles and the vorticity field in the cloud are compared to the inviscid case to elucidate the effects of viscosity on momentum transfer between the particle and fluid phases. The methods developed will be useful for obtaining accurate momentum and heat transfer closure models for macro-scale shocked particulate flow applications such as blast waves and dust explosions.

Comparison of the adsorbed conformation of barley lipid transfer protein at the decane-water and vacuum-water interface: a molecular dynamics simulation.

PubMed

Euston, S R; Hughes, P; Naser, Md A; Westacott, R E

2008-05-01

Molecular dynamics simulation is used to model the adsorption of the barley lipid transfer protein (LTP) at the decane-water and vacuum-water interfaces. Adsorption at both surfaces is driven by displacement of water molecules from the interfacial region. LTP adsorbed at the decane surface exhibits significant changes in its tertiary structure, and penetrates a considerable distance into the decane phase. At the vacuum-water interface LTP shows small conformational changes away from its native structure and does not penetrate into the vacuum space. Modification of the conformational stability of LTP by reduction of its four disulphide bonds leads to an increase in conformational entropy of the molecules, which reduces the driving force for adsorption. Evidence for changes in the secondary structure are also observed for native LTP at the decane-water interface and reduced LTP at the vacuum-water interface. In particular, intermittent formation of short (six-residue) regions of beta-sheet is found in these two systems. Formation of interfacial beta-sheet in adsorbed proteins has been observed experimentally, notably in the globular milk protein beta-lactoglobulin and lysozyme.

Model of two-temperature convective transfer in porous media

NASA Astrophysics Data System (ADS)

Gruais, Isabelle; Poliševski, Dan

2017-12-01

In this paper, we study the asymptotic behaviour of the solution of a convective heat transfer boundary problem in an ɛ -periodic domain which consists of two interwoven phases, solid and fluid, separated by an interface. The fluid flow and its dependence with respect to the temperature are governed by the Boussinesq approximation of the Stokes equations. The tensors of thermal diffusion of both phases are ɛ -periodic, as well as the heat transfer coefficient which is used to describe the first-order jump condition on the interface. We find by homogenization that the two-scale limits of the solutions verify the most common system used to describe local thermal non-equilibrium phenomena in porous media (see Nield and Bejan in Convection in porous media, Springer, New York, 1999; Rees and Pop in Transport phenomena in porous media III, Elsevier, Oxford, 2005). Since now, this system was justified only by volume averaging arguments.

Incorporating both physical and kinetic limitations in quantifying dissolved oxygen flux to aquatic sediments

USGS Publications Warehouse

O'Connor, B.L.; Hondzo, Miki; Harvey, J.W.

2009-01-01

Traditionally, dissolved oxygen (DO) fluxes have been calculated using the thin-film theory with DO microstructure data in systems characterized by fine sediments and low velocities. However, recent experimental evidence of fluctuating DO concentrations near the sediment-water interface suggests that turbulence and coherent motions control the mass transfer, and the surface renewal theory gives a more mechanistic model for quantifying fluxes. Both models involve quantifying the mass transfer coefficient (k) and the relevant concentration difference (??C). This study compared several empirical models for quantifying k based on both thin-film and surface renewal theories, as well as presents a new method for quantifying ??C (dynamic approach) that is consistent with the observed DO concentration fluctuations near the interface. Data were used from a series of flume experiments that includes both physical and kinetic uptake limitations of the flux. Results indicated that methods for quantifying k and ??C using the surface renewal theory better estimated the DO flux across a range of fluid-flow conditions. ?? 2009 ASCE.

Simulation of the Microwave Emission of Multi-layered Snowpacks Using the Dense Media Radiative Transfer Theory: the DMRT-ML Model

NASA Technical Reports Server (NTRS)

Picard, G.; Brucker, Ludovic; Roy, A.; Dupont, F.; Fily, M.; Royer, A.; Harlow, C.

2013-01-01

DMRT-ML is a physically based numerical model designed to compute the thermal microwave emission of a given snowpack. Its main application is the simulation of brightness temperatures at frequencies in the range 1-200 GHz similar to those acquired routinely by spacebased microwave radiometers. The model is based on the Dense Media Radiative Transfer (DMRT) theory for the computation of the snow scattering and extinction coefficients and on the Discrete Ordinate Method (DISORT) to numerically solve the radiative transfer equation. The snowpack is modeled as a stack of multiple horizontal snow layers and an optional underlying interface representing the soil or the bottom ice. The model handles both dry and wet snow conditions. Such a general design allows the model to account for a wide range of snow conditions. Hitherto, the model has been used to simulate the thermal emission of the deep firn on ice sheets, shallow snowpacks overlying soil in Arctic and Alpine regions, and overlying ice on the large icesheet margins and glaciers. DMRT-ML has thus been validated in three very different conditions: Antarctica, Barnes Ice Cap (Canada) and Canadian tundra. It has been recently used in conjunction with inverse methods to retrieve snow grain size from remote sensing data. The model is written in Fortran90 and available to the snow remote sensing community as an open-source software. A convenient user interface is provided in Python.

Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface

NASA Astrophysics Data System (ADS)

Karnes, John J.; Benjamin, Ilan

2016-07-01

Molecular dynamics simulations and umbrella sampling free energy calculations are used to examine the thermodynamics, energetics, and structural fluctuations that accompany the transfer of a small hydrophilic ion (Cl-) across the water/nitrobenzene interface. By examining several constrained interface structures, we isolate the energetic costs of interfacial deformation and co-transfer of hydration waters during the ion transfer. The process is monitored using both energy-based solvation coordinates and a geometric coordinate recently introduced by Morita and co-workers to describe surface fluctuations. Our simulations show that these coordinates provide a complimentary description of the water surface fluctuations during the transfer and are necessary for elucidating the mechanism of the ion transfer.

Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

PubMed Central

Goossens, Spencer; Mehdizadeh Rahimi, Ali

2017-01-01

We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics (Gibbs free energies, entropies, and heat capacities) in numerous polar solvents. We are also able to predict ion solvation free energies in water–co-solvent mixtures over available concentration series. The first modification to the classical dielectric Poisson model is a perturbation of the macroscopic dielectric-flux interface condition at the solute–solvent interface: we add a nonlinear function of the local electric field, giving what we have called a solvation-layer interface condition (SLIC). The second modification is including the microscopic interface potential (static potential) in our model. We show that the resulting model exhibits high accuracy without the need for fitting solute atom radii in a state-dependent fashion. Compared to experimental results in nine water–co-solvent mixtures, SLIC predicts transfer free energies to within 2.5 kJ/mol. The co-solvents include both protic and aprotic species, as well as biologically relevant denaturants such as urea and dimethylformamide. Furthermore, our results indicate that the interface potential is essential to reproduce entropies and heat capacities. These and previous tests of the SLIC model indicate that it is a promising dielectric continuum model for accurate predictions in a wide range of conditions.

Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

NASA Astrophysics Data System (ADS)

Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Knepley, Matthew; Bardhan, Jaydeep P.

2017-03-01

We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics (Gibbs free energies, entropies, and heat capacities) in numerous polar solvents. We are also able to predict ion solvation free energies in water-co-solvent mixtures over available concentration series. The first modification to the classical dielectric Poisson model is a perturbation of the macroscopic dielectric-flux interface condition at the solute-solvent interface: we add a nonlinear function of the local electric field, giving what we have called a solvation-layer interface condition (SLIC). The second modification is including the microscopic interface potential (static potential) in our model. We show that the resulting model exhibits high accuracy without the need for fitting solute atom radii in a state-dependent fashion. Compared to experimental results in nine water-co-solvent mixtures, SLIC predicts transfer free energies to within 2.5 kJ/mol. The co-solvents include both protic and aprotic species, as well as biologically relevant denaturants such as urea and dimethylformamide. Furthermore, our results indicate that the interface potential is essential to reproduce entropies and heat capacities. These and previous tests of the SLIC model indicate that it is a promising dielectric continuum model for accurate predictions in a wide range of conditions.

Thermal modulation voltammetry with laser heating at an aqueous|nitrobenzene solution microinterface: determination of the standard entropy changes of transfer for tetraalkylammonium ions.

PubMed

Hinoue, Teruo; Ikeda, Eiji; Watariguchi, Shigeru; Kibune, Yasuyuki

2007-01-01

Thermal modulation voltammetry (TMV) with laser heating was successfully performed at an aqueous|nitrobenzene (NB) solution microinterface, by taking advantage of the fact that laser light with a wavelength of 325.0 nm is optically transparent to the aqueous solution but opaque to the NB solution. When the laser beam impinges upon the interface from the aqueous solution side, a temperature is raised around the interface through the thermal diffusion subsequent to the light-to-heat conversion following the optical absorption by the NB solution near the interface. Based on such a principle, we achieved a fluctuating temperature perturbation around the interface for TMV by periodically irradiating the interface with the laser beam. On the other hand, the fluctuating temperature perturbation has influence on currents for transfer of an ion across the interface to produce fluctuating currents synchronized with the perturbation through temperature coefficients of several variables concerning the transfer, such as the standard transfer potential and the diffusion coefficient of the ion. Consequently, TMV has the possibility of providing information about the standard entropy change of transfer corresponding to a temperature coefficient of the standard transfer potential and a temperature coefficient of the diffusion coefficient. In this work, the aqueous|NB solution interface of 30 microm in diameter was irradiated with the laser beam at 10 Hz, and the currents synchronized with the periodical irradiation were recorded as a function of the potential difference across the interface in order to construct a TM voltammogram. TM voltammograms were measured for transfer of tetramethylammonium, tetraethylammonium, tetrapropylammonium, and tetra-n-butylammonium ions from the aqueous solution to the NB solution, and the standard entropy change of transfer was determined for each ion, according to an analytical procedure based on a mathematical expression of the TM voltammogram. Comparison of the values obtained in this work with the literature values has proved that TMV with laser heating is available for the determination of the standard entropy change of transfer for an ion.

Verification and validation of an advanced model of heat and mass transfer in the protective clothing

NASA Astrophysics Data System (ADS)

Łapka, Piotr; Furmański, Piotr

2018-04-01

The paper presents verification and validation of an advanced numerical model of heat and moisture transfer in the multi-layer protective clothing and in components of the experimental stand subjected to either high surroundings temperature or high radiative heat flux emitted by hot objects. The developed model included conductive-radiative heat transfer in the hygroscopic porous fabrics and air gaps as well as conductive heat transfer in components of the stand. Additionally, water vapour diffusion in the pores and air spaces as well as phase transition of the bound water in the fabric fibres (sorption and desorption) were accounted for. All optical phenomena at internal or external walls were modelled and the thermal radiation was treated in the rigorous way, i.e., semi-transparent absorbing, emitting and scattering fabrics with the non-grey properties were assumed. The air was treated as transparent. Complex energy and mass balances as well as optical conditions at internal or external interfaces were formulated in order to find values of temperatures, vapour densities and radiation intensities at these interfaces. The obtained highly non-linear coupled system of discrete equations was solved by the Finite Volume based in-house iterative algorithm. The developed model passed discretisation convergence tests and was successfully verified against the results obtained applying commercial software for simplified cases. Then validation was carried out using experimental measurements collected during exposure of the protective clothing to high radiative heat flux emitted by the IR lamp. Satisfactory agreement of simulated and measured temporal variation of temperature at external and internal surfaces of the multi-layer clothing was attained.

Role of Interfaces in Elasticity and Failure of Clay-Organic Nanocomposites: Toughening upon Interface Weakening?

PubMed

Hantal, György; Brochard, Laurent; Pellenq, Roland J-M; Ulm, Franz-Joseph; Coasne, Benoit

2017-10-24

Synthetic organic-inorganic composites constitute a new class of engineering materials finding applications in an increasing range of fields. The interface between the constituting phases plays a pivotal role in the enhancement of mechanical properties. In exfoliated clay-organic nanocomposites, individual, high aspect ratio clay sheets are dispersed in the organic matrix providing large interfaces and hence efficient stress transfer. In this study, we aim at elucidating molecular-scale reinforcing mechanisms in a series of model clay-organic composite systems by means of reactive molecular simulations. In our models, two possible locations of failure initiation are present: one is the interlayer space of the clay platelet, and the other one is the clay-organic interface. We systematically modify the cohesiveness of the interface and assess how the failure mechanism changes when the different model composites are subjected to a tensile test. Besides a change in the failure mechanism, an increase in the released energy at the interface (meaning an increased overall toughness) are observed upon weakening the interface by bond removal. We propose a theoretical analysis of these results by considering a cohesive law that captures the effect of the interface on the composite mechanics. We suggest an atomistic interpretation of this cohesive law, in particular, how it relates to the degree of bonding at the interface. In a broader perspective, this work sheds light on the importance of the orthogonal behavior of interfaces to nanocomposites.

Effects of Electron Scattering at Metal-Nonmetal Interfaces on Electron-Phonon Equilibration in Gold Films

DTIC Science & Technology

2009-01-26

dielectrics is a major concern in thermal boundary conductance studies . This aspect of energy transfer has been extensively studied and modeled on long...electron-phonon coupling in the particle. There have been only a small number of studies looking at electron-phonon relaxation around interfaces in thin...film systems. These studies avoid complications due to nanopar- ticle geometries i.e., capillary modes on determining the electron-phonon-interfacial

Interface induce growth of intermediate layer for bandgap engineering insights into photoelectrochemical water splitting

PubMed Central

Zhang, Jian; Zhang, Qiaoxia; Wang, Lianhui; Li, Xing’ao; Huang, Wei

2016-01-01

A model of interface induction for interlayer growing is proposed for bandgap engineering insights into photocatalysis. In the interface of CdS/ZnS core/shell nanorods, a lamellar solid solution intermediate with uniform thickness and high crystallinity was formed under interface induction process. Merged the novel charge carrier transfer layer, the photocurrent of the core/shell/shell nanorod (css-NR) array was significantly improved to 14.0 mA cm−2 at 0.0 V vs. SCE, nearly 8 times higher than that of the perfect CdS counterpart and incident photon to electron conversion efficiency (IPCE) values above 50% under AM 1.5G irradiation. In addition, this array photoelectrode showed excellent photocatalytic stability over 6000 s. These results suggest that the CdS/Zn1−xCdxS/ZnS css-NR array photoelectrode provides a scalable charge carrier transfer channel, as well as durability, and therefore is promising to be a large-area nanostructured CdS-based photoanodes in photoelectrochemical (PEC) water splitting system. PMID:27250648

Non-Faradaic Li + Migration and Chemical Coordination across Solid-State Battery Interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gittleson, Forrest S.; El Gabaly, Farid

Efficient and reversible charge transfer is essential to realizing high-performance solid-state batteries. Efforts to enhance charge transfer at critical electrode–electrolyte interfaces have proven successful, yet interfacial chemistry and its impact on cell function remains poorly understood. Using X-ray photoelectron spectroscopy combined with electrochemical techniques, we elucidate chemical coordination near the LiCoO 2–LIPON interface, providing experimental validation of space-charge separation. Space-charge layers, defined by local enrichment and depletion of charges, have previously been theorized and modeled, but the unique chemistry of solid-state battery interfaces is now revealed. Here we highlight the non-Faradaic migration of Li+ ions from the electrode to themore » electrolyte, which reduces reversible cathodic capacity by ~15%. Inserting a thin, ion-conducting LiNbO 3 interlayer between the electrode and electrolyte, however, can reduce space-charge separation, mitigate the loss of Li+ from LiCoO 2, and return cathodic capacity to its theoretical value. This work illustrates the importance of interfacial chemistry in understanding and improving solid-state batteries.« less

Enthalpy-based multiple-relaxation-time lattice Boltzmann method for solid-liquid phase-change heat transfer in metal foams.

PubMed

Liu, Qing; He, Ya-Ling; Li, Qing

2017-08-01

In this paper, an enthalpy-based multiple-relaxation-time (MRT) lattice Boltzmann (LB) method is developed for solid-liquid phase-change heat transfer in metal foams under the local thermal nonequilibrium (LTNE) condition. The enthalpy-based MRT-LB method consists of three different MRT-LB models: one for flow field based on the generalized non-Darcy model, and the other two for phase-change material (PCM) and metal-foam temperature fields described by the LTNE model. The moving solid-liquid phase interface is implicitly tracked through the liquid fraction, which is simultaneously obtained when the energy equations of PCM and metal foam are solved. The present method has several distinctive features. First, as compared with previous studies, the present method avoids the iteration procedure; thus it retains the inherent merits of the standard LB method and is superior to the iteration method in terms of accuracy and computational efficiency. Second, a volumetric LB scheme instead of the bounce-back scheme is employed to realize the no-slip velocity condition in the interface and solid phase regions, which is consistent with the actual situation. Last but not least, the MRT collision model is employed, and with additional degrees of freedom, it has the ability to reduce the numerical diffusion across the phase interface induced by solid-liquid phase change. Numerical tests demonstrate that the present method can serve as an accurate and efficient numerical tool for studying metal-foam enhanced solid-liquid phase-change heat transfer in latent heat storage. Finally, comparisons and discussions are made to offer useful information for practical applications of the present method.

Enthalpy-based multiple-relaxation-time lattice Boltzmann method for solid-liquid phase-change heat transfer in metal foams

NASA Astrophysics Data System (ADS)

Liu, Qing; He, Ya-Ling; Li, Qing

2017-08-01

In this paper, an enthalpy-based multiple-relaxation-time (MRT) lattice Boltzmann (LB) method is developed for solid-liquid phase-change heat transfer in metal foams under the local thermal nonequilibrium (LTNE) condition. The enthalpy-based MRT-LB method consists of three different MRT-LB models: one for flow field based on the generalized non-Darcy model, and the other two for phase-change material (PCM) and metal-foam temperature fields described by the LTNE model. The moving solid-liquid phase interface is implicitly tracked through the liquid fraction, which is simultaneously obtained when the energy equations of PCM and metal foam are solved. The present method has several distinctive features. First, as compared with previous studies, the present method avoids the iteration procedure; thus it retains the inherent merits of the standard LB method and is superior to the iteration method in terms of accuracy and computational efficiency. Second, a volumetric LB scheme instead of the bounce-back scheme is employed to realize the no-slip velocity condition in the interface and solid phase regions, which is consistent with the actual situation. Last but not least, the MRT collision model is employed, and with additional degrees of freedom, it has the ability to reduce the numerical diffusion across the phase interface induced by solid-liquid phase change. Numerical tests demonstrate that the present method can serve as an accurate and efficient numerical tool for studying metal-foam enhanced solid-liquid phase-change heat transfer in latent heat storage. Finally, comparisons and discussions are made to offer useful information for practical applications of the present method.

Reaction Dynamics at Liquid Interfaces

NASA Astrophysics Data System (ADS)

Benjamin, Ilan

2015-04-01

The liquid interface is a narrow, highly anisotropic region, characterized by rapidly varying density, polarity, and molecular structure. I review several aspects of interfacial solvation and show how these affect reactivity at liquid/liquid interfaces. I specifically consider ion transfer, electron transfer, and SN2 reactions, showing that solvent effects on these reactions can be understood by examining the unique structure and dynamics of the liquid interface region.

ACR/NEMA Digital Image Interface Standard (An Illustrated Protocol Overview)

NASA Astrophysics Data System (ADS)

Lawrence, G. Robert

1985-09-01

The American College of Radiologists (ACR) and the National Electrical Manufacturers Association (NEMA) have sponsored a joint standards committee mandated to develop a universal interface standard for the transfer of radiology images among a variety of PACS imaging devicesl. The resulting standard interface conforms to the ISO/OSI standard reference model for network protocol layering. The standard interface specifies the lower layers of the reference model (Physical, Data Link, Transport and Session) and implies a requirement of the Network Layer should a requirement for a network exist. The message content has been considered and a flexible message and image format specified. The following Imaging Equipment modalities are supported by the standard interface... CT Computed Tomograpy DS Digital Subtraction NM Nuclear Medicine US Ultrasound MR Magnetic Resonance DR Digital Radiology The following data types are standardized over the transmission interface media.... IMAGE DATA DIGITIZED VOICE HEADER DATA RAW DATA TEXT REPORTS GRAPHICS OTHERS This paper consists of text supporting the illustrated protocol data flow. Each layer will be individually treated. Particular emphasis will be given to the Data Link layer (Frames) and the Transport layer (Packets). The discussion utilizes a finite state sequential machine model for the protocol layers.

GRACKLE: a chemistry and cooling library for astrophysics

NASA Astrophysics Data System (ADS)

Smith, Britton D.; Bryan, Greg L.; Glover, Simon C. O.; Goldbaum, Nathan J.; Turk, Matthew J.; Regan, John; Wise, John H.; Schive, Hsi-Yu; Abel, Tom; Emerick, Andrew; O'Shea, Brian W.; Anninos, Peter; Hummels, Cameron B.; Khochfar, Sadegh

2017-04-01

We present the GRACKLE chemistry and cooling library for astrophysical simulations and models. GRACKLE provides a treatment of non-equilibrium primordial chemistry and cooling for H, D and He species, including H2 formation on dust grains; tabulated primordial and metal cooling; multiple ultraviolet background models; and support for radiation transfer and arbitrary heat sources. The library has an easily implementable interface for simulation codes written in C, C++ and FORTRAN as well as a PYTHON interface with added convenience functions for semi-analytical models. As an open-source project, GRACKLE provides a community resource for accessing and disseminating astrochemical data and numerical methods. We present the full details of the core functionality, the simulation and PYTHON interfaces, testing infrastructure, performance and range of applicability. GRACKLE is a fully open-source project and new contributions are welcome.

Transfer Kernel Common Spatial Patterns for Motor Imagery Brain-Computer Interface Classification.

PubMed

Dai, Mengxi; Zheng, Dezhi; Liu, Shucong; Zhang, Pengju

2018-01-01

Motor-imagery-based brain-computer interfaces (BCIs) commonly use the common spatial pattern (CSP) as preprocessing step before classification. The CSP method is a supervised algorithm. Therefore a lot of time-consuming training data is needed to build the model. To address this issue, one promising approach is transfer learning, which generalizes a learning model can extract discriminative information from other subjects for target classification task. To this end, we propose a transfer kernel CSP (TKCSP) approach to learn a domain-invariant kernel by directly matching distributions of source subjects and target subjects. The dataset IVa of BCI Competition III is used to demonstrate the validity by our proposed methods. In the experiment, we compare the classification performance of the TKCSP against CSP, CSP for subject-to-subject transfer (CSP SJ-to-SJ), regularizing CSP (RCSP), stationary subspace CSP (ssCSP), multitask CSP (mtCSP), and the combined mtCSP and ssCSP (ss + mtCSP) method. The results indicate that the superior mean classification performance of TKCSP can achieve 81.14%, especially in case of source subjects with fewer number of training samples. Comprehensive experimental evidence on the dataset verifies the effectiveness and efficiency of the proposed TKCSP approach over several state-of-the-art methods.

Heat And Mass Transfer Analysis of a Film Evaporative MEMS Tunable Array

NASA Astrophysics Data System (ADS)

O'Neill, William J.

This thesis details the heat and mass transfer analysis of a MEMs microthruster designed to provide propulsive, attitude control and thermal control capabilities to a cubesat. This thruster is designed to function by retaining water as a propellant and applying resistive heating in order to increase the temperature of the liquid-vapor interface to either increase evaporation or induce boiling to regulate mass flow. The resulting vapor is then expanded out of a diverging nozzle to produce thrust. Because of the low operating pressure and small length scale of this thruster, unique forms of mass transfer analysis such as non-continuum gas flow were modeled using the Direct Simulation Monte Carlo method. Continuum fluid/thermal simulations using COMSOL Multiphysics have been applied to model heat and mass transfer in the solid and liquid portions of the thruster. The two methods were coupled through variables at the liquid-vapor interface and solved iteratively by the bisection method. The simulations presented in this thesis confirm the thermal valving concept. It is shown that when power is applied to the thruster there is a nearly linear increase in mass flow and thrust. Thus, mass flow can be regulated by regulating the applied power. This concept can also be used as a thermal control device for spacecraft.

Transfer Kernel Common Spatial Patterns for Motor Imagery Brain-Computer Interface Classification

PubMed Central

Dai, Mengxi; Liu, Shucong; Zhang, Pengju

2018-01-01

Motor-imagery-based brain-computer interfaces (BCIs) commonly use the common spatial pattern (CSP) as preprocessing step before classification. The CSP method is a supervised algorithm. Therefore a lot of time-consuming training data is needed to build the model. To address this issue, one promising approach is transfer learning, which generalizes a learning model can extract discriminative information from other subjects for target classification task. To this end, we propose a transfer kernel CSP (TKCSP) approach to learn a domain-invariant kernel by directly matching distributions of source subjects and target subjects. The dataset IVa of BCI Competition III is used to demonstrate the validity by our proposed methods. In the experiment, we compare the classification performance of the TKCSP against CSP, CSP for subject-to-subject transfer (CSP SJ-to-SJ), regularizing CSP (RCSP), stationary subspace CSP (ssCSP), multitask CSP (mtCSP), and the combined mtCSP and ssCSP (ss + mtCSP) method. The results indicate that the superior mean classification performance of TKCSP can achieve 81.14%, especially in case of source subjects with fewer number of training samples. Comprehensive experimental evidence on the dataset verifies the effectiveness and efficiency of the proposed TKCSP approach over several state-of-the-art methods. PMID:29743934

Controlling Emergent Ferromagnetism at Complex Oxide Interfaces

NASA Astrophysics Data System (ADS)

Grutter, Alexander

The emergence of complex magnetic ground states at ABO3 perovskite heterostructure interfaces is among the most promising routes towards highly tunable nanoscale materials for spintronic device applications. Despite recent progress, isolating and controlling the underlying mechanisms behind these emergent properties remains a highly challenging materials physics problems. In particular, generating and tuning ferromagnetism localized at the interface of two non-ferromagnetic materials is of fundamental and technological interest. An ideal model system in which to study such effects is the CaRuO3/CaMnO3 interface, where the constituent materials are paramagnetic and antiferromagnetic in the bulk, respectively. Due to small fractional charge transfer to the CaMnO3 (0.07 e-/Mn) from the CaRuO3, the interfacial Mn ions are in a canted antiferromagnetic state. The delicate balance between antiferromagnetic superexchange and ferromagnetic double exchange results in a magnetic ground state which is extremely sensitive to perturbations. We exploit this sensitivity to achieve control of the magnetic interface, tipping the balance between ferromagnetic and antiferromagnetic interactions through octahedral connectivity modification. Such connectivity effects are typically tightly confined to interfaces, but by targeting a purely interfacial emergent magnetic system, we achieve drastic alterations to the magnetic ground state. These results demonstrate the extreme sensitivity of the magnetic state to the magnitude of the charge transfer, suggesting the potential for direct electric field control. We achieve such electric field control through direct back gating of a CaRuO3/CaMnO3 bilayer. Thus, the CaRuO3/CaMnO3 system provides new insight into how charge transfer, interfacial symmetry, and electric fields may be used to control ferromagnetism at the atomic scale.

Dis-aggregation of an insoluble porphyrin in a calixarene matrix: characterization of aggregate modes by extended dipole model.

PubMed

de Miguel, Gustavo; Martín-Romero, María T; Pedrosa, José M; Muñoz, Eulogia; Pérez-Morales, Marta; Richardson, Tim H; Camacho, Luis

2008-03-21

In this paper, the different aggregation modes of a water-insoluble porphyrin (EHO) mixed with an amphiphilic calix[8]arene (C8A), at the air-water interface and in Langmuir-Blodgett (LB) film form, are analyzed as a function of the mixed composition. The strategy used to control the EHO aggregation has consisted of preparing mixed thin films containing EHO and C8A, in different ratios, at the air-water interface. Therefore, the increase of the C8A molar ratio in the mixed film diminishes the aggregation of the EHO molecules, although such an effect must be exclusively related to the dilution of the porphyrin. The reflection spectra of the mixed C8A-EHO films registered at the air-water interface, show a complex Soret band exhibiting splitting, hypochromicity and broadening features. Also, during the transfer process at high surface pressure, it has been shown that the EHO molecules are ejected from the C8A monolayer and only a fraction of porphyrin is transferred to the solid support, in spite of a complete transfer for the C8A matrix. The complex structure of the reflection spectra at the air-water interface, as well as the polarization dependence of the absorption spectra for the mixed LB films, indicate the existence of four different arrangements for the EHO hosted in the C8A matrix. The aggregate formation is governed by two factors: the attraction between the porphyrin rings which minimizes their separation, and the alkyl chain interactions, that is, hydrophobic effect and/or steric hindrance which determine and restrict the possible aggregation structures. By using the extended dipole model, the assignment of the spectral peaks observed to different EHO aggregates is shown.

MODTRAN6: a major upgrade of the MODTRAN radiative transfer code

NASA Astrophysics Data System (ADS)

Berk, Alexander; Conforti, Patrick; Kennett, Rosemary; Perkins, Timothy; Hawes, Frederick; van den Bosch, Jeannette

2014-06-01

The MODTRAN6 radiative transfer (RT) code is a major advancement over earlier versions of the MODTRAN atmospheric transmittance and radiance model. This version of the code incorporates modern software ar- chitecture including an application programming interface, enhanced physics features including a line-by-line algorithm, a supplementary physics toolkit, and new documentation. The application programming interface has been developed for ease of integration into user applications. The MODTRAN code has been restructured towards a modular, object-oriented architecture to simplify upgrades as well as facilitate integration with other developers' codes. MODTRAN now includes a line-by-line algorithm for high resolution RT calculations as well as coupling to optical scattering codes for easy implementation of custom aerosols and clouds.

Role of charge separation mechanism and local disorder at hybrid solar cell interfaces

NASA Astrophysics Data System (ADS)

Ehrenreich, Philipp; Pfadler, Thomas; Paquin, Francis; Dion-Bertrand, Laura-Isabelle; Paré-Labrosse, Olivier; Silva, Carlos; Weickert, Jonas; Schmidt-Mende, Lukas

2015-01-01

Dye-sensitized metal oxide polymer hybrid solar cells deliver a promising basis in organic solar cell development due to many conceptual advantages. Since the power conversion efficiency is still in a noncompetitive state, it has to be understood how the photocurrent contribution can be maximized (i.e., which dye-polymer properties are most beneficial for efficient charge generation in hybrid solar cells). By the comparison of three model systems for hybrid solar cells with Ti O2 -dye-polymer interfaces, this paper was aimed at elucidating the role of the exact mechanism of charge generation. In the exciton dissociation (ED) case, an exciton that is generated in the polymer is split at the dye-polymer interface. Alternatively, this exciton can be transferred to the dye via an energy transfer (ET), upon which charge separation occurs between dye and Ti O2 . For comparison, the third case is included in which the high lowest unoccupied molecular orbital of the dye does not allow exciton separation or ET from the dye to the polymer, so that the dye only is responsible for charge generation. To separate effects owing to differences in energy levels of the involved materials from the impact of local order and disorder in the polymer close to the interface, this paper further comprises a detailed analysis of the polymer crystallinity based on the H-aggregate model. While the massive impact of the poly(3-hexylthiophene) crystallinity on device function has been outlined for bare metal oxide-polymer interfaces, it has not been considered for hybrid solar cells with dye-sensitized Ti O2 . The results presented here indicate that all dye molecules in general influence the polymer morphology, which has to be taken into account for future optimization of hybrid solar cells. Apart from that, it can be suggested that ED on the polymer needs an additional driving force to work efficiently; thus, energy transfer seems to be currently the most promising strategy to increase the polymer photocurrent contribution.

Unsteady heat transfer performance of heat pipe with axially swallow-tailed microgrooves

NASA Astrophysics Data System (ADS)

Zhang, R. P.

2017-04-01

A mathematical model is developed for predicting the transient heat transfer and fluid flow of heat pipe with axially swallow-tailed microgrooves. The effects of liquid convective heat transfer in the microgrooves, liquid-vapor interfacial phase-change heat transfer and liquid-vapor interfacial shear stress are accounted for in the present model. The coupled non-linear control equations are solved numerically. Mass flow rate at the interface is obtained from the application of kinetic theory. Time variation of wall temperature is studied from the initial startup to steady state. The numerical results are verified by experiments. Time constants for startup and shutdown operation are defined to determine how fast a heat pipe responds to an applied input heat flux, which slightly decreases with increasing heat load.

The Impact of Solid Surface Features on Fluid-Fluid Interface Configuration

NASA Astrophysics Data System (ADS)

Araujo, J. B.; Brusseau, M. L. L.

2017-12-01

Pore-scale fluid processes in geological media are critical for a broad range of applications such as radioactive waste disposal, carbon sequestration, soil moisture distribution, subsurface pollution, land stability, and oil and gas recovery. The continued improvement of high-resolution image acquisition and processing have provided a means to test the usefulness of theoretical models developed to simulate pore-scale fluid processes, through the direct quantification of interfaces. High-resolution synchrotron X-ray microtomography is used in combination with advanced visualization tools to characterize fluid distributions in natural geologic media. The studies revealed the presence of fluid-fluid interface associated with macroscopic features on the surfaces of the solids such as pits and crevices. These features and respective fluid interfaces, which are not included in current theoretical or computational models, may have a significant impact on accurate simulation and understanding of multi-phase flow, energy, heat and mass transfer processes.

Capillary electrophoresis electrospray ionization mass spectrometry interface

DOEpatents

Smith, Richard D.; Severs, Joanne C.

1999-01-01

The present invention is an interface between a capillary electrophoresis separation capillary end and an electrospray ionization mass spectrometry emitter capillary end, for transporting an anolyte sample from a capillary electrophoresis separation capillary to a electrospray ionization mass spectrometry emitter capillary. The interface of the present invention has: (a) a charge transfer fitting enclosing both of the capillary electrophoresis capillary end and the electrospray ionization mass spectrometry emitter capillary end; (b) a reservoir containing an electrolyte surrounding the charge transfer fitting; and (c) an electrode immersed into the electrolyte, the electrode closing a capillary electrophoresis circuit and providing charge transfer across the charge transfer fitting while avoiding substantial bulk fluid transfer across the charge transfer fitting. Advantages of the present invention have been demonstrated as effective in providing high sensitivity and efficient analyses.

Adaptive Modeling of Details for Physically-Based Sound Synthesis and Propagation

DTIC Science & Technology

2015-03-21

the interface that ensures the consistency and validity of the solution given by the two methods. Transfer functions are used to model two-way...release; distribution is unlimited. Adaptive modeling of details for physically-based sound synthesis and propagation The views, opinions and/or...Research Triangle Park, NC 27709-2211 Applied sciences, Adaptive modeling , Physcially-based, Sound synthesis, Propagation, Virtual world REPORT

Efficiently modelling urban heat storage: an interface conduction scheme in an urban land surface model (aTEB v2.0)

NASA Astrophysics Data System (ADS)

Lipson, Mathew J.; Hart, Melissa A.; Thatcher, Marcus

2017-03-01

Intercomparison studies of models simulating the partitioning of energy over urban land surfaces have shown that the heat storage term is often poorly represented. In this study, two implicit discrete schemes representing heat conduction through urban materials are compared. We show that a well-established method of representing conduction systematically underestimates the magnitude of heat storage compared with exact solutions of one-dimensional heat transfer. We propose an alternative method of similar complexity that is better able to match exact solutions at typically employed resolutions. The proposed interface conduction scheme is implemented in an urban land surface model and its impact assessed over a 15-month observation period for a site in Melbourne, Australia, resulting in improved overall model performance for a variety of common material parameter choices and aerodynamic heat transfer parameterisations. The proposed scheme has the potential to benefit land surface models where computational constraints require a high level of discretisation in time and space, for example at neighbourhood/city scales, and where realistic material properties are preferred, for example in studies investigating impacts of urban planning changes.

Current-voltage characteristics in organic field-effect transistors. Effect of interface dipoles

NASA Astrophysics Data System (ADS)

Sworakowski, Juliusz

2015-07-01

The role of polar molecules present at dielectric/semiconductor interfaces of organic field-effect transistors (OFETs) has been assessed employing the electrostatic model put forward in a recently published paper (Sworakowski et al., 2014). The interface dipoles create dipolar traps in the surface region of the semiconductor, their depths decreasing with the distance from the interface. This feature results in appearance of mobility gradients in the direction perpendicular to the dielectric/semiconductor interface, manifesting themselves in modification of the shapes of current-voltage characteristics. The effect may account for differences in carrier mobilities determined from the same experimental data using methods scanning different ranges of channel thicknesses (e.g., transconductances vs. transfer characteristics), differences between turn-on voltages and threshold voltages, and gate voltage dependence of mobility.

Fermi Level shifting, Charge Transfer and Induced Magnetic Coupling at La0.7Ca0.3MnO3/LaNiO3 Interface

PubMed Central

Ning, Xingkun; Wang, Zhanjie; Zhang, Zhidong

2015-01-01

A large magnetic coupling has been observed at the La0.7Ca0.3MnO3/LaNiO3 (LCMO/LNO) interface. The x-ray photoelectron spectroscopy (XPS) study results show that Fermi level continuously shifted across the LCMO/LNO interface in the interface region. In addition, the charge transfer between Mn and Ni ions of the type Mn3+ − Ni3+ → Mn4+ − Ni2+ with the oxygen vacancies are observed in the interface region. The intrinsic interfacial charge transfer can give rise to itinerant electrons, which results in a “shoulder feature” observed at the low binding energy in the Mn 2p core level spectra. Meanwhile, the orbital reconstruction can be mapped according to the Fermi level position and the charge transfer mode. It can be considered that the ferromagnetic interaction between Ni2+ and Mn4+ gives rise to magnetic regions that pin the ferromagnetic LCMO and cause magnetic coupling at the LCMO/LNO interface. PMID:25676088

A generalized model for the air-sea transfer of dimethyl sulfide at high wind speeds

NASA Astrophysics Data System (ADS)

Vlahos, Penny; Monahan, Edward C.

2009-11-01

The air-sea exchange of dimethyl sulfide (DMS) is an important component of ocean biogeochemistry and global climate models. Both laboratory experiments and field measurements of DMS transfer rates have shown that the air-sea flux of DMS is analogous to that of other significant greenhouse gases such as CO2 at low wind speeds (<10 m/s) but that these DMS transfer rates may diverge from other gases as wind speeds increase. Herein we provide a mechanism that predicts the attenuation of DMS transfer rates at high wind speeds. The model is based on the amphiphilic nature of DMS that leads to transfer delay at the water-bubble interface and becomes significant at wind speeds above >10 m/s. The result is an attenuation of the dimensionless Henry's Law constant (H) where (Heff = H/(1 + (Cmix/Cw) ΦB) by a solubility enhancement Cmix/Cw, and the fraction of bubble surface area per m2 surface ocean.

Transferable tight binding model for strained group IV and III-V heterostructures

NASA Astrophysics Data System (ADS)

Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

Modal Contributions to Heat Conduction across Crystalline and Amorphous Si/Ge Interfaces

NASA Astrophysics Data System (ADS)

Gordiz, Kiarash; Henry, Asegun

Until now, our entire understanding of interfacial heat transfer has been based on the phonon gas model and Landauer formalism. Based on this framework, it is difficult to offer any intuition on heat transfer between two solid materials if one side of the interface is an amorphous structure. Here, using the interface conductance modal analysis (ICMA) method, we investigate the modal contributions to thermal interface conductance (TIC) through crystalline (c) and amorphous (a) Si/Ge interfaces. It is revealed that around 15% of the conductance through the cSi/cGe interface arises from less than 0.1% of the modes of vibration in the structure that exist between 12-13THz and because of their large eigenvectors around the interface are classified as interfacial modes. Correlation maps show that these interfacial modes exhibit strong correlations with all the other modes. The physics behind this strong coupling ability is studied by calculating the mode-level harmonic and anharmonic energy distribution among all the atoms in the system. It is found that these interfacial modes are enabled by the large degree of anharmonicity near the interface, which is higher than the bulk and ultimately allows this small group of modes to couple to other modes of vibration. In addition, unlike the cSi/cGe, correlation maps for aSi/cGe, cSi/aGe, and aSi/aGe interfaces show that the majority of contributions to TIC arise from auto-correlations instead of cross-correlations. The provided analysis sheds light on the nature of localized vibrations at interfaces and can be enlightening for other investigations of localization.

Exposure chamber measurements of mass transfer and partitioning at the plant/air interface.

PubMed

Maddalena, Randy L; McKone, Thomas E; Kado, Norman Y

2002-08-15

Dynamic measures of air and vegetation concentrations in an exposure chamber and a two-box mass balance model are used to quantify factors that control the rate and extent of chemical partitioning between vegetation and the atmosphere. A continuous stirred flow-through exposure chamber was used to investigate the gas-phase transfer of pollutants between air and plants. A probabilistic two-compartment mass balance model of plant/air exchange within the exposure chamber was developed and used with measured concentrations from the chamber to simultaneously evaluate partitioning (Kpa), overall mass transfer across the plant/air interface (Upa), and loss rates in the atmosphere (Ra) and aboveground vegetation (Rp). The approach is demonstrated using mature Capsicum annuum (bell pepper) plants exposed to phenanthrene (PH), anthracene (AN), fluoranthene (FL) and pyrene (PY). Measured values of log Kpa (V[air]/V[fresh plant]) were 5.7, 5.7, 6.0, and 6.2 for PH, AN, FL, and PY, respectively. Values of Upa (m d(-1)) under the conditions of this study ranged from 42 for PH to 119 for FL. After correcting for wall effects, the estimated reaction half-lives in air were 3, 9, and 25 h for AN, FL and PY. Reaction half-lives in the plant compartment were 17, 6, 17, and 5 d for PH, AN, FL, and PY, respectively. The combined use of exposure chamber measurements and models provides a robust tool for simultaneously measuring several different transfer factors that are important for modeling the uptake of pollutants into vegetation.

Development of a Distributed Source Contaminant Transport Model for ARAMS

DTIC Science & Technology

2005-09-01

runoff as a result of rainfall. The transfer of dissolved chemicals from the soil solution to overland flow is a rate-limited process ERDC/EL TN-ECMI...boundary layer that separates the stagnant soil solution and the moving overland flow (Wallach et al. 1988, 1989). Dissolution. Some chemicals may...layer (L/T) The mass transfer coefficient relates solute flux across the soil surface interface to the difference in concentration between the soil

Application of a BOSS – Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions

PubMed Central

Vilseck, Jonah Z.; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L.

2015-01-01

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with quantum mechanics alone. For several decades, semi-empirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the inter-program communication. The BOSS–Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS–Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations employing semiempirical methods. PMID:26311531

Numerical Study on the Effect of Electrode Polarity on Desulfurization in Direct Current Electroslag Remelting Process

NASA Astrophysics Data System (ADS)

Wang, Qiang; Liu, Yu; Wang, Fang; Li, Guangqiang; Li, Baokuan; Qiao, Wenwei

2017-10-01

In order to clarify the influence of electrode polarity on desulfurization in direct current (DC) electroslag remelting process, a transient three-dimensional coupled mathematical model has been established. The finite volume method was invoked to simultaneously solve the mass, momentum, energy, and species conservation equations. The Joule heating and Lorentz force were fully coupled through calculating Maxwell's equations with the assistance of the magnetic potential vector. The motion of the metal-slag interface was described by using the volume of fluid approach. An auxiliary metallurgical kinetics module was introduced to determine the thermochemical and the electrochemical reaction rates. A reasonable agreement between the measured data and the simulated results are observed. A longer time and a larger area for the desulfurization can be provided by the metal pool-slag interface when compared with the metal droplet-slag interface. The electrochemical transfer rate at the metal pool-slag interface is positive in the DC reverse polarity (DCRP) remelting, while in the DC straight polarity (DCSP) remelting, the electrochemical transfer rate is negative at this interface. The desulfurization progress in the DCSP remelting thus is fall behind that in the DCRP remelting. The desulfurization rate of the DCRP remelting is around 70 pct and the rate of the DCSP remelting is about 40 pct.

Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

PubMed

Vilseck, Jonah Z; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L

2015-10-15

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with QM alone. For several decades, semiempirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the interprogram communication. The BOSS-Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS-Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations using semiempirical methods. © 2015 Wiley Periodicals, Inc.

Experimental determination and numerical modelling of solid liquid interface shapes for vertical Bridgman grown GaSb crystals

NASA Astrophysics Data System (ADS)

Boiton, P.; Giacometti, N.; Santailler, J. L.; Duffar, T.; Nabot, J. P.

1998-11-01

A facility, based on a profiled resistive heater, has been designed for the growth of antimonide crystals (GaSb, InSb) by the vertical Bridgman method. Solid-liquid interface shapes during the growth of 2-in diameter crystals are marked by means of variations of the pulling rate and are revealed by chemical etching. The comparison with the calculated interface shapes, obtained using a finite element method, gives a satisfactory agreement. It is shown that the heat transfer and consequently the interface shapes are greatly influenced by the crucible assembly. For example, small spacings around the crucible or slots in the crucible holder can change the interface curvature from convex to concave. From numerical simulations it is also shown that convection in the melt flattens the interface but that an increase of the pulling rate has the reverse effect.

Dynamic Mass Transfer of Hemoglobin at the Aqueous/Ionic-Liquid Interface Monitored with Liquid Core Optical Waveguide.

PubMed

Chen, Xuwei; Yang, Xu; Zeng, Wanying; Wang, Jianhua

2015-08-04

Protein transfer from aqueous medium into ionic liquid is an important approach for the isolation of proteins of interest from complex biological samples. We hereby report a solid-cladding/liquid-core/liquid-cladding sandwich optical waveguide system for the purpose of monitoring the dynamic mass-transfer behaviors of hemoglobin (Hb) at the aqueous/ionic liquid interface. The optical waveguide system is fabricated by using a hydrophobic IL (1,3-dibutylimidazolium hexafluorophosphate, BBimPF6) as the core, and protein solution as one of the cladding layer. UV-vis spectra are recorded with a CCD spectrophotometer via optical fibers. The recorded spectra suggest that the mass transfer of Hb molecules between the aqueous and ionic liquid media involve accumulation of Hb on the aqueous/IL interface followed by dynamic extraction/transfer of Hb into the ionic liquid phase. A part of Hb molecules remain at the interface even after the accomplishment of the extraction/transfer process. Further investigations indicate that the mass transfer of Hb from aqueous medium into the ionic liquid phase is mainly driven by the coordination interaction between heme group of Hb and the cationic moiety of ionic liquid, for example, imidazolium cation in this particular case. In addition, hydrophobic interactions also contribute to the transfer of Hb.

Study of the influence of surfactants on the transfer of gases into liquids by inverse gas chromatography.

PubMed

Atta, Khan Rashid; Gavril, Dimitrios; Loukopoulos, Vassilios; Karaiskakis, George

2004-01-16

The experimental technique of the reversed-flow version of inverse gas chromatography was applied for the study of effects of surfactants in reducing air-water exchange rates. The vinyl chloride (VC)-water system was used as a model, which is of great importance in environmental chemistry. Using suitable mathematical analysis, various physicochemical quantities were calculated, among which the most significant are: Partition coefficients of the VC gas between the surfactant interface and the carrier gas nitrogen, as well as between the bulk of the water + surfactant solution and the carrier gas nitrogen, overall mass transfer coefficients of VC in the liquid (water + surfactant) and the gas (nitrogen) phases, water and surfactant film transfer coefficients, nitrogen, water and surfactant phase resistances for the transfer of VC into the water solution, relative resistance of surfactant in the transfer of VC into the bulk of solution, exchange velocity of VC between nitrogen and the liquid solution, and finally the thickness of the surfactant stagnant film in the liquid phase, according to the three phase resistance model. From the variation of the above parameters with the surfactant's concentration, important conclusions concerning the effects of surfactants on the transfer of a gas at the air-liquid interface, as well as to the bulk of the liquid were extracted. An interesting finding of this work was also that by successive addition of surfactant, the critical micelle concentration of surfactant was obtained, after which follows a steady-state for the transfer of the gas into the water body, which could be attributed to the transition from mono- to multi-layer state.

Designing interfaces of hydrogenase-nanomaterial hybrids for efficient solar conversion.

PubMed

King, Paul W

2013-01-01

The direct conversion of sunlight into biofuels is an intriguing alternative to a continued reliance on fossil fuels. Natural photosynthesis has long been investigated both as a potential solution, and as a model for utilizing solar energy to drive a water-to-fuel cycle. The molecules and organizational structure provide a template to inspire the design of efficient molecular systems for photocatalysis. A clear design strategy is the coordination of molecular interactions that match kinetic rates and energetic levels to control the direction and flow of energy from light harvesting to catalysis. Energy transduction and electron-transfer reactions occur through interfaces formed between complexes of donor-acceptor molecules. Although the structures of several of the key biological complexes have been solved, detailed descriptions of many electron-transfer complexes are lacking, which presents a challenge to designing and engineering biomolecular systems for solar conversion. Alternatively, it is possible to couple the catalytic power of biological enzymes to light harvesting by semiconductor nanomaterials. In these molecules, surface chemistry and structure can be designed using ligands. The passivation effect of the ligand can also dramatically affect the photophysical properties of the semiconductor, and energetics of external charge-transfer. The length, degree of bond saturation (aromaticity), and solvent exposed functional groups of ligands can be manipulated to further tune the interface to control molecular assembly, and complex stability in photocatalytic hybrids. The results of this research show how ligand selection is critical to designing molecular interfaces that promote efficient self-assembly, charge-transfer and photocatalysis. This article is part of a Special Issue entitled: Metals in Bioenergetics and Biomimetics Systems. Copyright © 2013 Elsevier B.V. All rights reserved.

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

NASA Technical Reports Server (NTRS)

Yamakov, V.; Saether, E.; Glaessgen, E. H.

2008-01-01

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

First-principles study of point defects at a semicoherent interface

DOE PAGES

Metsanurk, E.; Tamm, A.; Caro, A.; ...

2014-12-19

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

Validation of a numerical method for interface-resolving simulation of multicomponent gas-liquid mass transfer and evaluation of multicomponent diffusion models

NASA Astrophysics Data System (ADS)

Woo, Mino; Wörner, Martin; Tischer, Steffen; Deutschmann, Olaf

2018-03-01

The multicomponent model and the effective diffusivity model are well established diffusion models for numerical simulation of single-phase flows consisting of several components but are seldom used for two-phase flows so far. In this paper, a specific numerical model for interfacial mass transfer by means of a continuous single-field concentration formulation is combined with the multicomponent model and effective diffusivity model and is validated for multicomponent mass transfer. For this purpose, several test cases for one-dimensional physical or reactive mass transfer of ternary mixtures are considered. The numerical results are compared with analytical or numerical solutions of the Maxell-Stefan equations and/or experimental data. The composition-dependent elements of the diffusivity matrix of the multicomponent and effective diffusivity model are found to substantially differ for non-dilute conditions. The species mole fraction or concentration profiles computed with both diffusion models are, however, for all test cases very similar and in good agreement with the analytical/numerical solutions or measurements. For practical computations, the effective diffusivity model is recommended due to its simplicity and lower computational costs.

Method of transferring a thin crystalline semiconductor layer

DOEpatents

Nastasi, Michael A [Sante Fe, NM; Shao, Lin [Los Alamos, NM; Theodore, N David [Mesa, AZ

2006-12-26

A method for transferring a thin semiconductor layer from one substrate to another substrate involves depositing a thin epitaxial monocrystalline semiconductor layer on a substrate having surface contaminants. An interface that includes the contaminants is formed in between the deposited layer and the substrate. Hydrogen atoms are introduced into the structure and allowed to diffuse to the interface. Afterward, the thin semiconductor layer is bonded to a second substrate and the thin layer is separated away at the interface, which results in transferring the thin epitaxial semiconductor layer from one substrate to the other substrate.

Charge Separation and Recombination at Polymer-Fullerene Heterojunctions: Delocalization and Hybridization Effects.

PubMed

D'Avino, Gabriele; Muccioli, Luca; Olivier, Yoann; Beljonne, David

2016-02-04

We address charge separation and recombination in polymer/fullerene solar cells with a multiscale modeling built from accurate atomistic inputs and accounting for disorder, interface electrostatics and genuine quantum effects on equal footings. Our results show that bound localized charge transfer states at the interface coexist with a large majority of thermally accessible delocalized space-separated states that can be also reached by direct photoexcitation, thanks to their strong hybridization with singlet polymer excitons. These findings reconcile the recent experimental reports of ultrafast exciton separation ("hot" process) with the evidence that high quantum yields do not require excess electronic or vibrational energy ("cold" process), and show that delocalization, by shifting the density of charge transfer states toward larger effective electron-hole radii, may reduce energy losses through charge recombination.

[Determination of several antibiotics using voltamperometry at the interface of nitrobenzene and water].

PubMed

Koryta, I; Kozlov, Iu N; Gofmanova, A; Khalil, V; Vanysek, P

1983-11-01

A new electroanalytical method of voltamperometry at the interface of two immiscible electrolyte solutions (ITIES) is based on electrochemical polarization of a liquid/liquid interface. The resulting current voltage characteristics completely resemble those obtained with metallic electrodes. The charge transfer processes are either the direct ion transfer across the ITIES or the transfer facilitated by macrocyclic ionophores. Determination of tetracycline antibiotics is based on the direct transfer of the cationic forms of these substances in acid media. Determination of valinomycin, nonactin and monensin acting as ion carriers is connected with the facilitated alkali metal ion transfer. In general, antibiotic concentrations higher than 0.02-0.05 mmol/l can be determined with this method. Monensin can also be determined in the extracts of Streptomyces cinnamonensis.

Multiple mechanisms generate a universal scaling with dissipation for the air-water gas transfer velocity

NASA Astrophysics Data System (ADS)

Katul, Gabriel; Liu, Heping

2017-02-01

A large corpus of field and laboratory experiments support the finding that the water side transfer velocity kL of sparingly soluble gases near air-water interfaces scales as kL˜(νɛ)1/4, where ν is the kinematic water viscosity and ɛ is the mean turbulent kinetic energy dissipation rate. Originally predicted from surface renewal theory, this scaling appears to hold for marine and coastal systems and across many environmental conditions. It is shown that multiple approaches to representing the effects of turbulence on kL lead to this expression when the Kolmogorov microscale is assumed to be the most efficient transporting eddy near the interface. The approaches considered range from simplified surface renewal schemes with distinct models for renewal durations, scaling and dimensional considerations, and a new structure function approach derived using analogies between scalar and momentum transfer. The work offers a new perspective as to why the aforementioned 1/4 scaling is robust.

An empirical research on relationships between subjective judgement, technology acceptance tendency and knowledge transfer

PubMed Central

Dai, Chien-Yun; Chen, Hsiao-Ming; Chen, Wan-Fei; Wu, Chia-Huei; Li, Guodong; Wang, Jiangtao

2017-01-01

The purpose of this study was to explore the relationships among employees' usage intention pertaining to mobile information devices, focusing on subjective judgement, technology acceptance tendency, information sharing behavior and information transfer. A research model was established to verify several hypotheses. The research model based on integrated concepts of knowledge management and technology acceptance modeling. Participants were employees of enterprises in Taiwan, selected by combining snowball and convenience sampling. Data obtained from 779 e-surveys. Multiple-regression analysis was employed for hypothesis verification. The results indicate that perceived ease-of-use of mobile devices was affected by computer self-efficacy and computer playfulness directly; meanwhile, perceived ease-of-use directly affects perceived usefulness. In addition, perceived ease-of-use and perceived usefulness can predict information-sharing behavior in a positive manner, and impact knowledge transfer as well. Based on the research findings, it suggested that enterprises should utilize mobile information devices to create more contact with customers and enrich their service network. In addition, it is recommended that managers use mobile devices to transmit key information to their staff and that they use these devices for problem-solving and decision-making. Further, the staff’s skills pertaining to the operation of mobile information devices and to fully implement their features are reinforced in order to inspire the users' knowledge transfer. Enhancing the playfulness of the interface is also important. In general, it is useful to promote knowledge transfer behavior within an organization by motivating members to share information and ideas via mobile information devices. In addition, a well-designed interface can facilitate employees' use of these devices. PMID:28886088

An empirical research on relationships between subjective judgement, technology acceptance tendency and knowledge transfer.

PubMed

Yuan, Yu-Hsi; Tsai, Sang-Bing; Dai, Chien-Yun; Chen, Hsiao-Ming; Chen, Wan-Fei; Wu, Chia-Huei; Li, Guodong; Wang, Jiangtao

2017-01-01

The purpose of this study was to explore the relationships among employees' usage intention pertaining to mobile information devices, focusing on subjective judgement, technology acceptance tendency, information sharing behavior and information transfer. A research model was established to verify several hypotheses. The research model based on integrated concepts of knowledge management and technology acceptance modeling. Participants were employees of enterprises in Taiwan, selected by combining snowball and convenience sampling. Data obtained from 779 e-surveys. Multiple-regression analysis was employed for hypothesis verification. The results indicate that perceived ease-of-use of mobile devices was affected by computer self-efficacy and computer playfulness directly; meanwhile, perceived ease-of-use directly affects perceived usefulness. In addition, perceived ease-of-use and perceived usefulness can predict information-sharing behavior in a positive manner, and impact knowledge transfer as well. Based on the research findings, it suggested that enterprises should utilize mobile information devices to create more contact with customers and enrich their service network. In addition, it is recommended that managers use mobile devices to transmit key information to their staff and that they use these devices for problem-solving and decision-making. Further, the staff's skills pertaining to the operation of mobile information devices and to fully implement their features are reinforced in order to inspire the users' knowledge transfer. Enhancing the playfulness of the interface is also important. In general, it is useful to promote knowledge transfer behavior within an organization by motivating members to share information and ideas via mobile information devices. In addition, a well-designed interface can facilitate employees' use of these devices.

Method of transferring strained semiconductor structure

DOEpatents

Nastasi, Michael A [Santa Fe, NM; Shao, Lin [College Station, TX

2009-12-29

The transfer of strained semiconductor layers from one substrate to another substrate involves depositing a multilayer structure on a substrate having surface contaminants. An interface that includes the contaminants is formed in between the deposited layer and the substrate. Hydrogen atoms are introduced into the structure and allowed to diffuse to the interface. Afterward, the deposited multilayer structure is bonded to a second substrate and is separated away at the interface, which results in transferring a multilayer structure from one substrate to the other substrate. The multilayer structure includes at least one strained semiconductor layer and at least one strain-induced seed layer. The strain-induced seed layer can be optionally etched away after the layer transfer.

Investigations of effect of phase change mass transfer rate on cavitation process with homogeneous relaxation model

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Zhixia; Zhang, Liang; Saha, Kaushik

The super high fuel injection pressure and micro size of nozzle orifice has been an important development trend for the fuel injection system. Accordingly, cavitation transient process, fuel compressibility, amount of noncondensable gas in the fuel and cavitation erosion have attracted more attention. Based on the fact of cavitation in itself is a kind of thermodynamic phase change process, this paper takes the perspective of the cavitation phase change mass transfer process to analyze above mentioned phenomenon. The two-phase cavitating turbulent flow simulations with VOF approach coupled with HRM cavitation model and U-RANS of standard k-ε turbulence model were performedmore » for investigations of cavitation phase change mass transfer process. It is concluded the mass transfer time scale coefficient in the Homogenous Relaxation Model (HRM) representing mass transfer rate should tend to be as small as possible in a condition that ensured the solver stable. At very fast mass transfer rate, the phase change occurs at very thin interface between liquid and vapor phase and condensation occurs more focused and then will contribute predictably to a more serious cavitation erosion. Both the initial non-condensable gas in fuel and the fuel compressibility can accelerate the cavitation mass transfer process.« less

Evaporation thermal anslysis of Swallow-tailed Axial-grooved Heat Pipe

NASA Astrophysics Data System (ADS)

Zhang, Renping

2018-03-01

A detailed mathematical model that describes evaporating characteristics through thin liquid film at the evaporator section of swallow-tailed axial-grooved heat pipe was developed. The numerical simulation results about thin film profile, liquid-vapour interface temperature, evaporating rate and heat flux at the evaporating thin film region were given by the current investigation and the effect of superheat on the liquid-vapour interface temperature, evaporating mass rate and heat flux was discussed. Meanwhile, thermal model of the meniscus region at the evaporating section was developed to calculate the rate of heat transfer. The ratio of the heat conduction in the evaporating thin liquid film region and total heat rate were also discussed. It is indicated that the thickness of thin liquid film rises in a nearly linear fashion. The disjoining pressure can be neglected with increasing the liquid film thickness, tends to be negligibly small. The heat transfer rate at the intrinsic meniscus cannot be compared with that of the evaporating liquid film region.

Manipulating the dipole layer of polar organic molecules on metal surfaces via different charge-transfer channels

NASA Astrophysics Data System (ADS)

Lin, Meng-Kai; Nakayama, Yasuo; Zhuang, Ying-Jie; Wang, Chin-Yung; Pi, Tun-Wen; Ishii, Hisao; Tang, S.-J.

The key properties of organic films such as energy level alignment (ELA), work functions, and injection barriers are closely linked to this dipole layer. Using angle resolved photoemission spectroscopy (ARPES), we systemically investigate the coverage-dependent work functions and spectra line shapes of occupied molecular orbital states of a polar molecule, chloroaluminium phthalocyanine (ClAlPc), grown on Ag(111) to show that the orientations of the first ClAlPc layer can be manipulated via the molecule deposition rate and post annealing, causing ELA at organic-metal interface to differ for about 0.3 eV between Cl-up and Cl-down configuration. Moreover, by comparing the experimental results with the calculations based on both gas-phase model and realistic model of ClAlPc on Ag(111) , we evidence that the different orientations of ClAlPc dipole layers lead to different charge-transfer channels between ClAlPc and Ag, a key factor that controls the ELA at organic-metal interface.

Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview.

PubMed

Shishkin, M; Ziegler, T

2014-02-07

The first principles modeling of electrochemical reactions has proven useful for the development of efficient, durable and low cost solid oxide full cells (SOFCs). In this account we focus on recent advances in modeling of structural, electronic and catalytic properties of the SOFC anodes based on density functional theory (DFT) first principle calculations. As a starting point, we highlight that the adequate analysis of cell electrochemistry generally requires modeling of chemical reactions at the metal/oxide interface rather than on individual metal or oxide surfaces. The atomic models of Ni/YSZ and Ni/CeO2 interfaces, required for DFT simulations of reactions on SOFC anodes are discussed next, together with the analysis of the electronic structure of these interfaces. Then we proceed to DFT-based findings on charge transfer mechanisms during redox reactions on these two anodes. We provide a comparison of the electronic properties of Ni/YSZ and Ni/CeO2 interfaces and present an interpretation of their different chemical performances. Subsequently we discuss the computed energy pathways of fuel oxidation mechanisms, obtained by various groups to date. We also discuss the results of DFT studies combined with microkinetic modeling as well as the results of kinetic Monte Carlo simulations. In conclusion we summarize the key findings of DFT modeling of metal/oxide interfaces to date and highlight possible directions in the future modeling of SOFC anodes.

Measurement of the oxygen mass transfer through the air-water interface.

PubMed

Mölder, Erik; Mashirin, Alelxei; Tenno, Toomas

2005-01-01

Gas mass transfer through the liquid-gas interface has enormous importance in various natural and industrial processes. Surfactants or insoluble compounds adsorbed onto an interface will inhibit the gas mass transfer through the liquid-gas surface. This study presents a technique for measuring the oxygen mass transfer through the air-water interface. Experimental data obtained with the measuring device were incorporated into a novel mathematical model, which allowed one to calculate diffusion conduction of liquid surface layer and oxygen mass transfer coefficient in the liquid surface layer. A special measurement cell was constructed. The most important part of the measurement cell is a chamber containing the electrochemical oxygen sensor inside it. Gas exchange between the volume of the chamber and the external environment takes place only through the investigated surface layer. Investigated liquid was deoxygenated, which triggers the oxygen mass transfer from the chamber through the liquid-air interface into the liquid phase. The decrease of oxygen concentration in the cell during time was measured. By using this data it is possible to calculate diffusional parameters of the water surface layer. Diffusion conduction of oxygen through the air-water surface layer of selected wastewaters was measured. The diffusion conduction of different wastewaters was about 3 to 6 times less than in the unpolluted water surface. It was observed that the dilution of wastewater does not have a significant impact on the oxygen diffusion conduction through the wastewater surface layer. This fact can be explained with the presence of the compounds with high surface activity in the wastewater. Surfactants achieved a maximum adsorption and, accordingly, the maximum decrease of oxygen permeability already at a very low concentration of surfactants in the solution. Oxygen mass transfer coefficient of the surface layer of the water is found to be Ds/ls = 0.13 x 10(-3) x cm/s. A simple technique for measuring oxygen diffusion parameters through the air-water solution surface has been developed. Derived equations enable the calculation of diffusion parameters of the surface layer at current conditions. These values of the parameters permit one to compare the resistances of the gas-liquid interface to oxygen mass transfer in the case of adsorption of different substances on the surface layer. This simple technique may be used for a determination of oxygen permeability of different water-solution surface layers. It enables one to measure the resistance to the oxygen permeability of all inflowing wastewater surface layers in the wastewater treatment plant, and to initiate a preliminary cleaning of this wastewater if required. Similarly, we can measure oxygen permeability of natural waterbodies. Especially in the case of pollution, it is important to know to what extent the oxygen permeability of the water surface layer has been decreased. Based on the tehnique presented in this research, fieldwork equipment will be developed.

Inhomogeneity at the LaAlO3/SrTiO3 interface

NASA Astrophysics Data System (ADS)

Claeson, T.; Kalabukhov, A.; Gunnarsson, R.; Winkler, D.; Borjesson, J.; Ljustina, N.; Olsson, E.; Popok, V.; Boikov, Yu.; Serenkov, I.; Sakharov, V.

2010-03-01

High electrical conductivity has been reported for the interface between two wide-band gap insulators, LaAlO3 (LAO) and SrTiO3 (STO). It occurs above a critical thickness of LAO and can be tuned by an electric field. The conduction has been attributed to i) ``polar catastrophe'' , where the electrostatic charge at the interface is compensated by the transfer of half an electron per unit cell to the interface, ii) oxygen vacancies in the STO, and iii) cation intermixing, which may result in the formation of metallic La1-xSrxTiO3 layer. The relation between microstructure and electrical properties is crucial for understanding the origin of electrical conductivity. We have investigated the interface composition using medium-energy ion spectroscopy, high resolution electron microscopy, and Kelvin probe force microscopy. We find a correlation between cationic intermixing at the interface and electrical properties and inhomogeneities of the interface conductivity that may support a percolation model. Work supported by Swedish VR & KAW, Russian ISTC 3743, EC NANOXIDE

Orbital operations study. Volume 2: Interfacing activities analysis. Part 4: Support operations activity group

NASA Technical Reports Server (NTRS)

Steinwachs, W. L.; Patrick, J. W.; Galvin, D. M.; Turkel, S. H.

1972-01-01

The findings of the support operations activity group of the orbital operations study are presented. Element interfaces, alternate approaches, design concepts, operational procedures, functional requirements, design influences, and approach selection are presented. The following areas are considered: (1) crew transfer, (2) cargo transfer, (3) propellant transfer, (4) attached element operations, and (5) attached element transport.

Molecular level energy and electron transfer processes at nanocrystalline titanium dioxide interfaces

NASA Astrophysics Data System (ADS)

Farzad, Fereshteh

This thesis describes photo-induced molecular electron and energy transfer processes occurring at nanocrystalline semiconductor interfaces. The Introductory Chapter provides background and describes how these materials may be useful for solar energy conversion. In Chapter 2, results describing excitation of Ru(deeb)(bpy)2 2+, bis(2,2'-bipyridine)(2,2'-bipyridine-4,4 '-diethylester)ruthenium(II) hexafluorophosphate, bound to nanocrystalline TiO2 thin films, immersed in an acetonitrile bath are presented. The data indicates that light excitation forms predominately long-lived metal-to-ligand charge-transfer, MLCT, excited states under these conditions. Modeling of the data as a function of irradiance has been accomplished assuming parallel unimolecular and bimolecular excited state deactivation processes. The quantum yield for excited state formation depends on the excitation irradiance, consistent with triplet-triplet annihilation processes that occur with k > 1 x 108 s-1. Chapter 3 extends the work described in Chapter 2 to LiClO4 acetonitrile solutions. Li+ addition results in a red shift in the MLCT absorption and photoluminescence, PL, and a concentration dependent quenching of the PL intensity on TiO2. The Li+ induced spectroscopic changes were found to be reversible by varying the electrolyte composition. A second-order kinetic model quantified charge recombination transients. A model is proposed wherein Li+ ion adsorption stabilizes TiO2 acceptor states resulting in energetically more favorable interfacial electron transfer. The photophysical and photoelectrochemical properties of porous nanocrystalline anatase TiO2 electrodes modified with Ru(deeb)(bpy)2 2+, Os(deeb)(bpy)22+, and mixtures of both are described in Chapters 4 and 5. In regenerative solar cells with 0.5 M LiI/0.05 M I2 acetonitrile electrolyte, both compounds efficiently inject electrons into TiO2 producing monochromatic incident photon-to-current efficiencies (IPCE), IPCE (460 nm) = 0.70 + 0.05 for Ru(dcb)(bpy)2 2+/TiO2 and 0. 10 + 0.05 for Os(dcb)(bpy)2 2+/TiO2. Os(dcb)(bpy)22+ extends the spectral sensitivity of the TiO2 material beyond 700 rim. Application of a negative bias to the derivatized TiO2 surfaces results in inefficient interfacial electron transfer and no significant photocurrent. Instead, lateral energy transfer cross the nanocrystalline TiO2 surface from Ru(dcb)(bpy)22+* to Os(dcb)(bpy) 22+ is observed. The energy transfer process can be switched off with a positive applied bias ten times with no significant deterioration. The results demonstrate control of molecular excited states at nanostructured interfaces.

Charge transfer in iridate-manganite superlattices

DOE PAGES

Okamoto, Satoshi; Nichols, John; Sohn, Changhee; ...

2017-03-03

Charge transfer in superlattices consisting of SrIrOmore » $$_3$$ and SrMnO$$_3$$ is investigated using density functional theory. Despite the nearly identical work function and non-polar interfaces between SrIrO$$_3$$ and SrMnO$$_3$$, rather large charge transfer was experimentally reported between them. Our results provide a qualitative understanding to such experimental reports. We further develop a microscopic model that captures the mechanism behind this phenomenon. This leads to unique strain dependence of such charge transfer in iridate-manganite superlattices. The predicted behavior is consistently verified by experiment. Lastly, our work thus demonstrates a new route to control electronic states in non-polar oxide heterostructures.« less

The vector radiative transfer numerical model of coupled ocean-atmosphere system using the matrix-operator method

NASA Astrophysics Data System (ADS)

Xianqiang, He; Delu, Pan; Yan, Bai; Qiankun, Zhu

2005-10-01

The numerical model of the vector radiative transfer of the coupled ocean-atmosphere system is developed based on the matrix-operator method, which is named PCOART. In PCOART, using the Fourier analysis, the vector radiative transfer equation (VRTE) splits up into a set of independent equations with zenith angle as only angular coordinate. Using the Gaussian-Quadrature method, VRTE is finally transferred into the matrix equation, which is calculated by using the adding-doubling method. According to the reflective and refractive properties of the ocean-atmosphere interface, the vector radiative transfer numerical model of ocean and atmosphere is coupled in PCOART. By comparing with the exact Rayleigh scattering look-up-table of MODIS(Moderate-resolution Imaging Spectroradiometer), it is shown that PCOART is an exact numerical calculation model, and the processing methods of the multi-scattering and polarization are correct in PCOART. Also, by validating with the standard problems of the radiative transfer in water, it is shown that PCOART could be used to calculate the underwater radiative transfer problems. Therefore, PCOART is a useful tool to exactly calculate the vector radiative transfer of the coupled ocean-atmosphere system, which can be used to study the polarization properties of the radiance in the whole ocean-atmosphere system and the remote sensing of the atmosphere and ocean.

Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface

NASA Astrophysics Data System (ADS)

Nazir, S.; Singh, N.; Schwingenschlögl, U.

2011-03-01

The electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.

Heat Transfer Analysis in Wire Bundles for Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Rickman, S. L.; Iamello, C. J.

2016-01-01

Design of wiring for aerospace vehicles relies on an understanding of "ampacity" which refers to the current carrying capacity of wires, either, individually or in wire bundles. Designers rely on standards to derate allowable current flow to prevent exceedance of wire temperature limits due to resistive heat dissipation within the wires or wire bundles. These standards often add considerable margin and are based on empirical data. Commercial providers are taking an aggressive approach to wire sizing which challenges the conventional wisdom of the established standards. Thermal modelling of wire bundles may offer significant mass reduction in a system if the technique can be generalized to produce reliable temperature predictions for arbitrary bundle configurations. Thermal analysis has been applied to the problem of wire bundles wherein any or all of the wires within the bundle may carry current. Wire bundles present analytical challenges because the heat transfer path from conductors internal to the bundle is tortuous, relying on internal radiation and thermal interface conductance to move the heat from within the bundle to the external jacket where it can be carried away by convective and radiative heat transfer. The problem is further complicated by the dependence of wire electrical resistivity on temperature. Reduced heat transfer out of the bundle leads to higher conductor temperatures and, hence, increased resistive heat dissipation. Development of a generalized wire bundle thermal model is presented and compared with test data. The steady state heat balance for a single wire is derived and extended to the bundle configuration. The generalized model includes the effects of temperature varying resistance, internal radiation and thermal interface conductance, external radiation and temperature varying convective relief from the free surface. The sensitivity of the response to uncertainties in key model parameters is explored using Monte Carlo analysis.

Ab initio calculation of pentacene-PbSe hybrid interface for photovoltaic applications.

PubMed

Roy, P; Nguyen, Thao P

2016-07-21

We perform density functional theory (DFT) quantum chemical calculations for the pentacene-PbSe hybrid interface at both molecular and crystal levels. At the interface, the parallel orientation of pentacene on the PbSe surface is found to be the most favorable, analogous to a pentacene-gold interface. The molecule-surface distance and the value of charge transfer from one pentacene molecule to the PbSe surface are estimated at around 4.15 Å and 0.12 e(-) respectively. We found that, standard-LDA/GGA-PBE/hybrid/meta-GGA xc-functionals incorrectly determine the band gaps of both pentacene and PbSe and leads to a failed prediction of the energy alignment in this system. So, we use a relativistic G0W0 functional and accurately model the electronic properties of pentacene and PbSe in both bulk material and near the interface. An energy shift of 0.23 eV, due to the difference in work function at the interface was supplemented after a detailed analysis of the electrostatic potential. The highest occupied molecular orbital level of pentacene is 0.01 eV above PbSe while the lowest unoccupied molecular orbital of pentacene lies 1.70 eV above PbSe, allowing both electrons and holes to transfer along the donor-acceptor junction. Our results provide additional insights into the electronic structure properties of the pentacene-PbSe heterojunction and establish it as a promising and efficient candidate for photovoltaic applications.

Electronic structure evolution and energy level alignment at C60/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine]/MoOx/indium tin oxide interfaces

NASA Astrophysics Data System (ADS)

Liu, Xiaoliang; Yi, Shijuan; Wang, Chenggong; Wang, Congcong; Gao, Yongli

2014-04-01

The electronic structure evolution and energy level alignment have been investigated at interfaces comprising fullerene (C60)/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine] (TAPC)/ molybdenum oxide (MoOx)/ indium tin oxide with ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. With deposition of TAPC upon MoOx, a dipole of 1.58 eV was formed at the TAPC/MoOx interface due to electron transfer from TAPC to MoOx. The highest occupied molecular orbital (HOMO) onset of TAPC was pinned closed to the Fermi level, leading to a p-doped region and thus increasing the carrier concentration at the very interface. The downward band bending and the resulting built-in field in TAPC were favorable for the hole transfer toward the TAPC/MoOx interface. The rigid downward shift of energy levels of TAPC indicated no significant interface chemistry at the interface. With subsequent deposition of C60 on TAPC, a dipole of 0.27 eV was observed at the C60/TAPC heterojunction due to the electron transfer from TAPC to C60. This led to a drop of the HOMO of TAPC near the C60/TAPC interface, and hence further enhanced the band bending in TAPC. The band bending behavior was also observed in C60, similarly creating a built-in field in C60 film and improving the electron transfer away from the C60/TAPC interface. It can be deduced from the interface analysis that a promising maximum open circuit voltage of 1.5 eV is achievable in C60/TAPC-based organic photovoltaic cells.

Defect, Kinetics and Heat Transfer of CDTE Bridgman Growth without Wall Contact

NASA Technical Reports Server (NTRS)

Larson, D. J., Jr.; Zhang, H.

2003-01-01

A detached growth mechanism has been proposed, which is similar to that proposed by Duffar et al. and used to study the current detached growth system. From numerical results, we can conclude that detached growth will more likely appear if the growth and wetting angles are large and meniscus is flat. Detached thickness is dependent on growth angle, wetting angle, and gap width and shape of the fins. The model can also explain why the detached growth will not happen for metals in which the growth angle is almost zero. Since the growth angle of CdZnTe cannot be changed, to promote detached growth, the number density of the fins should be low and the wetting angle should be high. Also, a much smaller gap width of the fins should be used in the ground experiment and the detached gap width is much smaller. The shape of the fins has minor influence on detached growth. An integrated numerical model for detached solidification has been developed combining a global heat transfer sub-model and a wall contact sub-model. The global heat transfer sub-model accounts for heat and mass transfer in the multiphase system, convection in the melt, macro-segregation, and interface dynamics. The location and dynamics of the solidification interface are accurately tracked by a multizone adaptive grid generation scheme. The wall contact sub-model accounts for the meniscus dynamics at the three-phase boundary. Simulations have been performed for crystal growth in a conventional ampoule and a designed ampoule to understand the benefits of detached solidification and its impacts on crystalline structural quality, e.g., stoichiometry, macro-segregation, and stress. From simulation results, both the Grashof and Marangoni numbers will have significant effects on the shape of growth front, Zn concentration distribution, and radial segregation. The integrated model can be used in designing apparatus and determining the optimal geometry for detached solidification in space and on the ground.

Directional charge transfer mediated by mid-gap states: A transient absorption spectroscopy study of CdSe quantum dot/β-Pb 0.33V 2O 5 heterostructures

DOE PAGES

Milleville, Christopher C.; Pelcher, Kate E.; Sfeir, Matthew Y.; ...

2016-02-15

For solar energy conversion, not only must a semiconductor absorb incident solar radiation efficiently but also its photoexcited electron—hole pairs must further be separated and transported across interfaces. Charge transfer across interfaces requires consideration of both thermodynamic driving forces as well as the competing kinetics of multiple possible transfer, cooling, and recombination pathways. In this work, we demonstrate a novel strategy for extracting holes from photoexcited CdSe quantum dots (QDs) based on interfacing with β-Pb 0.33V 2O 5 nanowires that have strategically positioned midgap states derived from the intercalating Pb 2+ ions. Unlike midgap states derived from defects or dopants,more » the states utilized here are derived from the intrinsic crystal structure and are thus homogeneously distributed across the material. CdSe/β-Pb 0.33V 2O 5 heterostructures were assembled using two distinct methods: successive ionic layer adsorption and reaction (SILAR) and linker-assisted assembly (LAA). Transient absorption spectroscopy measurements indicate that, for both types of heterostructures, photoexcitation of CdSe QDs was followed by the transfer of electrons to the conduction band of β-Pb 0.33V 2O 5 nanowires and holes to the midgap states of β-Pb 0.33V 2O 5 nanowires. Holes were transferred on time scales less than 1 ps, whereas electrons were transferred more slowly on time scales of ~2 ps. In contrast, for analogous heterostructures consisting of CdSe QDs interfaced with V 2O 5 nanowires (wherein midgap states are absent), only electron transfer was observed. Interestingly, electron transfer was readily achieved for CdSe QDs interfaced with V 2O 5 nanowires by the SILAR method; however, for interfaces incorporating molecular linkers, electron transfer was observed only upon excitation at energies substantially greater than the bandgap absorption threshold of CdSe. Furthermore, transient absorbance decay traces reveal longer excited-state lifetimes (1–3 μs) for CdSe/β-Pb 0.33V 2O 5 heterostructures relative to bare β-Pb 0.33V 2O 5 nanowires (0.2 to 0.6 μs); the difference is attributed to surface passivation of intrinsic surface defects in β-Pb 0.33V 2O 5 upon interfacing with CdSe.« less

Hybridization-controlled charge transfer and induced magnetism at correlated oxide interfaces

PubMed Central

Grisolia, M.N.; Arora, A.; Valencia, S.; Varela, M.; Abrudan, R.; Weschke, E.; Schierle, E.; Rault, J.E.; Rueff, J.-P.; Barthélémy, A.; Santamaria, J.; Bibes, M.

2015-01-01

At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed valence has led to the discovery of novel two-dimensional states between simple band insulators such as LaAlO3 and SrTiO3. However, many oxides have a more complex electronic structure, with charge, orbital and/or spin orders arising from strong Coulomb interactions between transition metal and oxygen ions. Such electronic correlations offer a rich playground to engineer functional interfaces but their compatibility with the classical band alignment picture remains an open question. Here we show that beyond differences in electron affinities and polar effects, a key parameter determining charge transfer at correlated oxide interfaces is the energy required to alter the covalence of the metal-oxygen bond. Using the perovskite nickelate (RNiO3) family as a template, we probe charge reconstruction at interfaces with gadolinium titanate GdTiO3. X-ray absorption spectroscopy shows that the charge transfer is thwarted by hybridization effects tuned by the rare-earth (R) size. Charge transfer results in an induced ferromagnetic-like state in the nickelate, exemplifying the potential of correlated interfaces to design novel phases. Further, our work clarifies strategies to engineer two-dimensional systems through the control of both doping and covalence. PMID:27158255

Hybridization-controlled charge transfer and induced magnetism at correlated oxide interfaces

NASA Astrophysics Data System (ADS)

Grisolia, M. N.; Varignon, J.; Sanchez-Santolino, G.; Arora, A.; Valencia, S.; Varela, M.; Abrudan, R.; Weschke, E.; Schierle, E.; Rault, J. E.; Rueff, J.-P.; Barthélémy, A.; Santamaria, J.; Bibes, M.

2016-05-01

At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed valence has led to the discovery of novel two-dimensional states between simple band insulators such as LaAlO3 and SrTiO3. However, many oxides have a more complex electronic structure, with charge, orbital and/or spin orders arising from strong Coulomb interactions at and between transition metal and oxygen ions. Such electronic correlations offer a rich playground to engineer functional interfaces but their compatibility with the classical band alignment picture remains an open question. Here we show that beyond differences in electron affinities and polar effects, a key parameter determining charge transfer at correlated oxide interfaces is the energy required to alter the covalence of the metal-oxygen bond. Using the perovskite nickelate (RNiO3) family as a template, we probe charge reconstruction at interfaces with gadolinium titanate GdTiO3. X-ray absorption spectroscopy shows that the charge transfer is thwarted by hybridization effects tuned by the rare-earth (R) size. Charge transfer results in an induced ferromagnetic-like state in the nickelate, exemplifying the potential of correlated interfaces to design novel phases. Further, our work clarifies strategies to engineer two-dimensional systems through the control of both doping and covalence.

A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

NASA Astrophysics Data System (ADS)

Gogonea, Valentin; Merz, Kenneth M.

2000-02-01

This paper presents a theoretical model for the investigation of charge transfer between ions and a solvent treated as a dielectric continuum media. The method is a combination of a semiempirical effective Hamiltonian with a modified Poisson-Boltzmann equation which includes charge transfer in the form of a surface charge density positioned at the dielectric interface. The new Poisson-Boltzmann equation together with new boundary conditions results in a new set of equations for the electrostatic potential (or polarization charge densities). Charge transfer adds a new free energy component to the solvation free energy term, which accounts for all interactions between the transferred charge at the dielectric interface, the solute wave function and the solvent polarization charges. Practical calculations on a set of 19 anions and 17 cations demonstrate that charge exchange with a dielectric is present and it is in the range of 0.06-0.4 eu. Furthermore, the pattern of the magnitudes of charge transfer can be related to the acid-base properties of the ions in many cases, but exceptions are also found. Finally, we show that the method leads to an energy decomposition scheme of the total electrostatic energy, which can be used in mechanistic studies on protein and DNA interaction with water.

Observational Studies of Parameters Influencing Air-sea Gas Exchange

NASA Astrophysics Data System (ADS)

Schimpf, U.; Frew, N. M.; Bock, E. J.; Hara, T.; Garbe, C. S.; Jaehne, B.

A physically-based modeling of the air-sea gas transfer that can be used to predict the gas transfer rates with sufficient accuracy as a function of micrometeorological parameters is still lacking. State of the art are still simple gas transfer rate/wind speed relationships. Previous measurements from Coastal Ocean Experiment in the Atlantic revealed positive correlations between mean square slope, near surface turbulent dis- sipation, and wind stress. It also demonstrated a strong negative correlation between mean square slope and the fluorescence of surface-enriched colored dissolved organic matter. Using heat as a proxy tracer for gases the exchange process at the air/water interface and the micro turbulence at the water surface can be investigated. The anal- ysis of infrared image sequences allow the determination of the net heat flux at the ocean surface, the temperature gradient across the air/sea interface and thus the heat transfer velocity and gas transfer velocity respectively. Laboratory studies were carried out in the new Heidelberg wind-wave facility AELOTRON. Direct measurements of the Schmidt number exponent were done in conjunction with classical mass balance methods to estimate the transfer velocity. The laboratory results allowed to validate the basic assumptions of the so called controlled flux technique by applying differ- ent tracers for the gas exchange in a large Schmidt number regime. Thus a modeling of the Schmidt number exponent is able to fill the gap between laboratory and field measurements field. Both, the results from the laboratory and the field measurements should be able to give a further understanding of the mechanisms controlling the trans- port processes across the aqueous boundary layer and to relate the forcing functions to parameters measured by remote sensing.

Influences of Altered River Geomorphology on Channel-Floodplain Mass and Momentum Transfer

NASA Astrophysics Data System (ADS)

Byrne, C. F.; Stone, M. C.

2017-12-01

River management strategies, including both river engineering and restoration, have altered river geomorphology and associated lateral channel-floodplain connectivity throughout the world. This altered connectivity is known to drive changes in ecologic and geomorphic processes during floods, however, quantification of altered connectivity is difficult due to the highly dynamic spatial and temporal nature of flood wave conditions. The objective of this research was to quantify the physical processes of lateral mass and momentum transfer at the channel-floodplain interface. The objective was achieved with the implementation of novel scripting and high-resolution, two-dimensional hydrodynamic modeling techniques under unsteady flow conditions. The process-based analysis focused on three geomorphic feature types within the Middle Rio Grande, New Mexico, USA: (1) historical floodplain surfaces, (2) inset floodplain surfaces formed as a result of channel training and hydrologic alteration, and (3) mechanically restored floodplain surfaces. Results suggest that inset floodplain feature types are not only subject to greater mass and momentum transfer magnitudes, but those connections are also more heterogeneous in nature compared with historical feature types. While restored floodplain feature types exhibit transfer magnitudes and heterogeneity comparable to inset feature types, the surfaces are not of great enough spatial extent to substantially influence total channel-floodplain mass and momentum transfer. Mass and momentum transfer also displayed differing characteristic changes as a result of increased flood magnitude, indicating that linked hydrodynamic processes can be altered differently as a result of geomorphic and hydrologic change. The results display the potential of high-resolution modeling strategies in capturing the spatial and temporal complexities of river processes. In addition, the results have implications for other fields of river science including biogeochemical exchange at the channel-floodplain interface and quantification of process associated with environmental flow and river restoration strategies.

Interfacial Molecular Packing Determines Exciton Dynamics in Molecular Heterostructures: The Case of Pentacene-Perfluoropentacene.

PubMed

Rinn, Andre; Breuer, Tobias; Wiegand, Julia; Beck, Michael; Hübner, Jens; Döring, Robin C; Oestreich, Michael; Heimbrodt, Wolfram; Witte, Gregor; Chatterjee, Sangam

2017-12-06

The great majority of electronic and optoelectronic devices depend on interfaces between p-type and n-type semiconductors. Finding matching donor-acceptor systems in molecular semiconductors remains a challenging endeavor because structurally compatible molecules may not necessarily be suitable with respect to their optical and electronic properties, and the large exciton binding energy in these materials may favor bound electron-hole pairs rather than free carriers or charge transfer at an interface. Regardless, interfacial charge-transfer exciton states are commonly considered as an intermediate step to achieve exciton dissociation. The formation efficiency and decay dynamics of such states will strongly depend on the molecular makeup of the interface, especially the relative alignment of donor and acceptor molecules. Structurally well-defined pentacene-perfluoropentacene heterostructures of different molecular orientations are virtually ideal model systems to study the interrelation between molecular packing motifs at the interface and their electronic properties. Comparing the emission dynamics of the heterosystems and the corresponding unitary films enables accurate assignment of every observable emission signal in the heterosystems. These heterosystems feature two characteristic interface-specific luminescence channels at around 1.4 and 1.5 eV that are not observed in the unitary samples. Their emission strength strongly depends on the molecular alignment of the respective donor and acceptor molecules, emphasizing the importance of structural control for device construction.

A High Performance Micro Channel Interface for Real-Time Industrial Image Processing

Treesearch

Thomas H. Drayer; Joseph G. Tront; Richard W. Conners

1995-01-01

Data collection and transfer devices are critical to the performance of any machine vision system. The interface described in this paper collects image data from a color line scan camera and transfers the data obtained into the system memory of a Micro Channel-based host computer. A maximum data transfer rate of 20 Mbytes/sec can be achieved using the DMA capabilities...

Electronic structures of 1-ML C84/Ag(111): Energy level alignment and work function variation

NASA Astrophysics Data System (ADS)

Wang, Peng; Zhao, Li-Li; Zhang, Jin-Juan; Li, Wen-Jie; Liu, Wei-Hui; Chen, Da; Sheng, Chun-Qi; Wang, Jia-Ou; Qian, Hai-Jie; Ibrahim, Kurash; Li, Hong-Nian

2017-12-01

The electronic structures of fullerene/metal interface are critical to the performance of devices based on fullerene in molecular electronics and organic electronics. Herein, we investigate the electronic structures at the interface between C84 and Ag(111) by photoelectron spectroscopy and soft X-ray absorption spectroscopy techniques. It is observed that C84 monolayer on Ag(111) surface (1-ML C84/Ag(111)) has metallic nature. A charge transfer from substrate to the unoccupied states of C84 is determined to be 1.3 electrons per molecule. However, the work function of 1-ML C84 (4.72 eV) is observed slightly larger than that of the clean Ag(111) substrate (4.50 eV). A bidirectional charge transfer model is introduced to understand the work function variation of the fullerene/metal system. In addition to the charge transfer from substrate to the adsorbate's unoccupied states, there exists non-negligible back charge transfer from fullerene occupied molecular orbital to the metal substrate through interfacial hybridization. The Fermi level will be pinned at ∼4.72 eV for C84 monolayer on coinage metal substrate.

Molecular dynamic approach to the study of the intense heat and mass transfer processes on the vapor-liquid interface

NASA Astrophysics Data System (ADS)

Levashov, V. Yu; Kamenov, P. K.

2017-10-01

The paper is devoted to research of the heat and mass transfer processes on the vapor-liquid interface. These processes can be realized for example at metal tempering, accidents at nuclear power stations, followed by the release of the corium into the heat carrier, getting hot magma into the water during volcanic eruptions and other. In all these examples the vapor film can arise on the heated body surface. In this paper the vapor film formation process will be considered with help of molecular dynamics simulation methods. The main attention during this process modeling will be focused on the subject of the fluid and vapor interactions with the heater surface. Another direction of this work is to study of the processes inside the droplet that may take place as result of impact of the high-power laser radiation. Such impact can lead to intensive evaporation and explosive destruction of the droplet. At that the duration of heat and mass transfer processes in droplet substance is tens of femtoseconds. Thus, the methods of molecular dynamics simulation can give the possibilities describe the heat and mass transfer processes in the droplet and the vapor phase formation.

Heat Transfer through a Condensate Droplet on Hydrophobic and Nanostructured Superhydrophobic Surfaces.

PubMed

Chavan, Shreyas; Cha, Hyeongyun; Orejon, Daniel; Nawaz, Kashif; Singla, Nitish; Yeung, Yip Fun; Park, Deokgeun; Kang, Dong Hoon; Chang, Yujin; Takata, Yasuyuki; Miljkovic, Nenad

2016-08-09

Understanding the fundamental mechanisms governing vapor condensation on nonwetting surfaces is crucial to a wide range of energy and water applications. In this paper, we reconcile classical droplet growth modeling barriers by utilizing two-dimensional axisymmetric numerical simulations to study individual droplet heat transfer on nonwetting surfaces (90° < θa < 170°). Incorporation of an appropriate convective boundary condition at the liquid-vapor interface reveals that the majority of heat transfer occurs at the three phase contact line, where the local heat flux can be up to 4 orders of magnitude higher than at the droplet top. Droplet distribution theory is incorporated to show that previous modeling approaches underpredict the overall heat transfer by as much as 300% for dropwise and jumping-droplet condensation. To verify our simulation results, we study condensed water droplet growth using optical and environmental scanning electron microscopy on biphilic samples consisting of hydrophobic and nanostructured superhydrophobic regions, showing excellent agreement with the simulations for both constant base area and constant contact angle growth regimes. Our results demonstrate the importance of resolving local heat transfer effects for the fundamental understanding and high fidelity modeling of phase change heat transfer on nonwetting surfaces.

Molecular control of pentacene/ZnO photoinduced charge transfer

NASA Astrophysics Data System (ADS)

Spalenka, Josef W.; Paoprasert, Peerasak; Franking, Ryan; Hamers, Robert J.; Gopalan, Padma; Evans, Paul G.

2011-03-01

Photoinduced charge transfer modifies the device properties of illuminated pentacene field effect transistors (FETs) incorporating ZnO quantum dots at the gate insulator/pentacene interface. The transferred charge is trapped on electronic states associated with the ZnO quantum dots, with a steady state population approximately proportional to the rate of organic-inorganic charge transfer. Trapped charge shifts the threshold voltage of the FETs, providing the means to evaluate the rate of organic/inorganic charge transfer and the effects of interface modification. Monolayers of the wide-gap alkane stearic acid and the conjugated oligomer terthiophene attached to the ZnO suppress or permit charge transfer, respectively.

Asymptotic modeling of transport phenomena at the interface between a fluid and a porous layer: Jump conditions

NASA Astrophysics Data System (ADS)

Angot, Philippe; Goyeau, Benoît; Ochoa-Tapia, J. Alberto

2017-06-01

We develop asymptotic modeling for two- or three-dimensional viscous fluid flow and convective transfer at the interface between a fluid and a porous layer. The asymptotic model is based on the fact that the thickness d of the interfacial transition region Ωfp of the one-domain representation is very small compared to the macroscopic length scale L . The analysis leads to an equivalent two-domain representation where transport phenomena in the transition layer of the one-domain approach are represented by algebraic jump boundary conditions at a fictive dividing interface Σ between the homogeneous fluid and porous regions. These jump conditions are thus stated up to first-order in O (d /L ) with d /L ≪1 . The originality and relevance of this asymptotic model lies in its general and multidimensional character. Indeed, it is shown that all the jump interface conditions derived for the commonly used 1D-shear flow are recovered by taking the tangential component of the asymptotic model. In that case, the comparison between the present model and the different models available in the literature gives explicit expressions of the effective jump coefficients and their associated scaling. In addition for multi-dimensional flows, the general asymptotic model yields the different components of the jump conditions including a new specific equation for the cross-flow pressure jump on Σ .

Asymptotic modeling of transport phenomena at the interface between a fluid and a porous layer: Jump conditions.

PubMed

Angot, Philippe; Goyeau, Benoît; Ochoa-Tapia, J Alberto

2017-06-01

We develop asymptotic modeling for two- or three-dimensional viscous fluid flow and convective transfer at the interface between a fluid and a porous layer. The asymptotic model is based on the fact that the thickness d of the interfacial transition region Ω_{fp} of the one-domain representation is very small compared to the macroscopic length scale L. The analysis leads to an equivalent two-domain representation where transport phenomena in the transition layer of the one-domain approach are represented by algebraic jump boundary conditions at a fictive dividing interface Σ between the homogeneous fluid and porous regions. These jump conditions are thus stated up to first-order in O(d/L) with d/L≪1. The originality and relevance of this asymptotic model lies in its general and multidimensional character. Indeed, it is shown that all the jump interface conditions derived for the commonly used 1D-shear flow are recovered by taking the tangential component of the asymptotic model. In that case, the comparison between the present model and the different models available in the literature gives explicit expressions of the effective jump coefficients and their associated scaling. In addition for multi-dimensional flows, the general asymptotic model yields the different components of the jump conditions including a new specific equation for the cross-flow pressure jump on Σ.

Effect of thermal interface on heat flow in carbon nanofiber composites.

PubMed

Gardea, F; Naraghi, M; Lagoudas, D

2014-01-22

The thermal transport process in carbon nanofiber (CNF)/epoxy composites is addressed through combined micromechanics and finite element modeling, guided by experiments. The heat exchange between CNF constituents and matrix is studied by explicitly accounting for interface thermal resistance between the CNFs and the epoxy matrix. The effects of nanofiber orientation and discontinuity on heat flow and thermal conductivity of nanocomposites are investigated through simulation of the laser flash experiment technique and Fourier's model of heat conduction. Our results indicate that when continuous CNFs are misoriented with respect to the average temperature gradient, the presence of interfacial resistance does not affect the thermal conductivity of the nanocomposites, as most of the heat flow will be through CNFs; however, interface thermal resistance can significantly alter the patterns of heat flow within the nanocomposite. It was found that very high interface resistance leads to heat entrapment at the interface near to the heat source, which can promote interface thermal degradation. The magnitude of heat entrapment, quantified via the peak transient temperature rise at the interface, in the case of high thermal resistance interfaces becomes an order of magnitude more intense as compared to the case of low thermal resistance interfaces. Moreover, high interface thermal resistance in the case of discontinuous fibers leads to a nearly complete thermal isolation of the fibers from the matrix, which will marginalize the contribution of the CNF thermal conductivity to the heat transfer in the composite.

Predicting movement of nursery hosts using a linear network model

Treesearch

Steve McKelvey; Frank Koch; Bill Smith

2008-01-01

There is widespread concern among scientists and land managers that Phytophthora ramorum may be accidentally introduced into oak-dominated eastern U.S. forests through the transfer of the pathogen from infected nursery plants to susceptible understory forest species (for example, Rhododendron spp.) at the forest-urban interface....

Radiative Transfer Modeling in Proto-planetary Disks

NASA Astrophysics Data System (ADS)

Kasper, David; Jang-Condell, Hannah; Kloster, Dylan

2016-01-01

Young Stellar Objects (YSOs) are rich astronomical research environments. Planets form in circumstellar disks of gas and dust around YSOs. With ever increasing capabilities of the observational instruments designed to look at these proto-planetary disks, most notably GPI, SPHERE, and ALMA, more accurate interfaces must be made to connect modeling of the disks with observation. PaRTY (Parallel Radiative Transfer in YSOs) is a code developed previously to model the observable density and temperature structure of such a disk by self-consistently calculating the structure of the disk based on radiative transfer physics. We present upgrades we are implementing to the PaRTY code to improve its accuracy and flexibility. These upgrades include: creating a two-sided disk model, implementing a spherical coordinate system, and implementing wavelength-dependent opacities. These upgrades will address problems in the PaRTY code of infinite optical thickness, calculation under/over-resolution, and wavelength-independent photon penetration depths, respectively. The upgraded code will be used to better model disk perturbations resulting from planet formation.

An adaptive simplex cut-cell method for high-order discontinuous Galerkin discretizations of elliptic interface problems and conjugate heat transfer problems

NASA Astrophysics Data System (ADS)

Sun, Huafei; Darmofal, David L.

2014-12-01

In this paper we propose a new high-order solution framework for interface problems on non-interface-conforming meshes. The framework consists of a discontinuous Galerkin (DG) discretization, a simplex cut-cell technique, and an output-based adaptive scheme. We first present a DG discretization with a dual-consistent output evaluation for elliptic interface problems on interface-conforming meshes, and then extend the method to handle multi-physics interface problems, in particular conjugate heat transfer (CHT) problems. The method is then applied to non-interface-conforming meshes using a cut-cell technique, where the interface definition is completely separate from the mesh generation process. No assumption is made on the interface shape (other than Lipschitz continuity). We then equip our strategy with an output-based adaptive scheme for an accurate output prediction. Through numerical examples, we demonstrate high-order convergence for elliptic interface problems and CHT problems with both smooth and non-smooth interface shapes.

Analysis of the interface and data transfer from ICU to normal wards in a German University Hospital.

PubMed

Vollmer, Anne-Maria; Skonetzki-Cheng, Stefan; Prokosch, Hans-Ulrich

2013-01-01

Typically general wards and intensive care units (ICU) have very different labor organizations, structures and IT-systems in Germany. There is a need for coordination, because of the different working arrangements. Our team investigated the interface between ICU and general ward and especially the respective information transfer in the University hospital in Erlangen (Bavaria, Germany). The research team used a combination of interviews, observations and the analysis of transfer records and forms as part of a methodical triangulation. We identified 41 topics, which are discussed or presented in writing during the handover. In a second step, we investigate the requirements of data transmission in expert interviews. A data transfer concept from the perspective of the nurses and physicians was developed and we formulated recommendations for improvements of process and communication for this interface. Finally the data transfer concept was evaluated by the respondents.

Electrochemical ion transfer across liquid/liquid interfaces confined within solid-state micropore arrays--simulations and experiments.

PubMed

Strutwolf, Jörg; Scanlon, Micheál D; Arrigan, Damien W M

2009-01-01

Miniaturised liquid/liquid interfaces provide benefits for bioanalytical detection with electrochemical methods. In this work, microporous silicon membranes which can be used for interface miniaturisation were characterized by simulations and experiments. The microporous membranes possessed hexagonal arrays of pores with radii between 10 and 25 microm, a pore depth of 100 microm and pore centre-to-centre separations between 99 and 986 microm. Cyclic voltammetry was used to monitor ion transfer across arrays of micro-interfaces between two immiscible electrolyte solutions (microITIES) formed at these membranes, with the organic phase present as an organogel. The results were compared to computational simulations taking into account mass transport by diffusion and encompassing diffusion to recessed interfaces and overlapped diffusion zones. The simulation and experimental data were both consistent with the situation where the location of the liquid/liquid (l/l) interface was on the aqueous side of the silicon membrane and the pores were filled with the organic phase. While the current for the forward potential scan (transfer of the ion from the aqueous phase to the organic phase) was strongly dependent on the location of the l/l interface, the current peak during the reverse scan (transfer of the ion from the organic phase to the aqueous phase) was influenced by the ratio of the transferring ion's diffusion coefficients in both phases. The diffusion coefficient of the transferring ion in the gelified organic phase was ca. nine times smaller than in the aqueous phase. Asymmetric cyclic voltammogram shapes were caused by the combined effect of non-symmetrical diffusion (spherical and linear) and by the inequality of the diffusion coefficient in both phases. Overlapping diffusion zones were responsible for the observation of current peaks instead of steady-state currents during the forward scan. The characterisation of the diffusion behaviour is an important requirement for application of these silicon membranes in electroanalytical chemistry.

Atomic layer deposited oxide films as protective interface layers for integrated graphene transfer

NASA Astrophysics Data System (ADS)

Cabrero-Vilatela, A.; Alexander-Webber, J. A.; Sagade, A. A.; Aria, A. I.; Braeuninger-Weimer, P.; Martin, M.-B.; Weatherup, R. S.; Hofmann, S.

2017-12-01

The transfer of chemical vapour deposited graphene from its parent growth catalyst has become a bottleneck for many of its emerging applications. The sacrificial polymer layers that are typically deposited onto graphene for mechanical support during transfer are challenging to remove completely and hence leave graphene and subsequent device interfaces contaminated. Here, we report on the use of atomic layer deposited (ALD) oxide films as protective interface and support layers during graphene transfer. The method avoids any direct contact of the graphene with polymers and through the use of thicker ALD layers (≥100 nm), polymers can be eliminated from the transfer-process altogether. The ALD film can be kept as a functional device layer, facilitating integrated device manufacturing. We demonstrate back-gated field effect devices based on single-layer graphene transferred with a protective Al2O3 film onto SiO2 that show significantly reduced charge trap and residual carrier densities. We critically discuss the advantages and challenges of processing graphene/ALD bilayer structures.

Phase-Transfer Energetics of Small-Molecule Alcohols Across the Water-Hexane Interface: Molecular Dynamics Simulation Using Charge Equilibration Models

PubMed Central

Bauer, Brad A.; Zhong, Yang; Meninger, David J.; Davis, Joseph E.; Patel, Sandeep

2010-01-01

We study the water-hexane interface using molecular dynamics (MD) and polarizable charge equilibration (CHEQ) force fields. Bulk densities for TIP4P-FQ water and hexane, 1.0086±0.0002 g/cm3 and 0.6378±0.0001 g/cm3, demonstrate excellent agreement with experiment. Interfacial width and interfacial tension are consistent with previously reported values. The in-plane component of the dielectric permittivity (ε∥) for water is shown to decrease from 81.7±0.04 to unity, transitioning longitudinally from bulk water to bulk hexane. ε∥ for hexane reaches a maximum in the interface, but this term represents only a small contribution to the total dielectric constant (as expected for a non-polar species). Structurally, net orientations of the molecules arise in the interfacial region such that hexane lies slightly parallel to the interface and water reorients to maximize hydrogen bonding. Interfacial potentials due to contributions of the water and hexane are calculated to be -567.9±0.13mV and 198.7±0.01mV, respectively, giving rise to a total potential in agreement with the range of values reported from previous simulations of similar systems. Potentials of mean force (PMF) calculated for methanol, ethanol, and 1-propanol for the transfer from water to hexane indicate an interfacial free energy minimum, corresponding to the amphiphilic nature of the molecules. The magnitudes of transfer free energies were further characterized from the solvation free energies of alcohols in water and hexane using thermodynamic integration. This analysis shows that solvation free energies for alcohols in hexane are 0.2-0.3 kcal/mol too unfavorable, whereas solvation of alcohols in water is approximately 1 kcal/mol too favorable. For the pure hexane-water interfacial simulations, we observe a monotonic decrease of the water dipole moment to near-vacuum values. This suggests that the electrostatic component of the desolvation free energy is not as severe for polarizable models than for fixed-charge force fields. The implications of such behavior pertain to the modeling of polar and charged solutes in lipidic environments. PMID:21414823

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

NASA Astrophysics Data System (ADS)

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.

Influence of convection on microstructure

NASA Technical Reports Server (NTRS)

Wilcox, William R.; Caram, Rubens; Mohanty, A. P.; Seth, Jayshree

1990-01-01

In eutectic growth, as the solid phases grow they reject atoms to the liquid. This results in a variation of melt composition along the solid/liquid interface. In the past, mass transfer in eutectic solidification, in the absence of convection, was considered to be governed only by the diffusion induced by compositional gradients. However, mass transfer can also be generated by a temperature gradient. This is called thermotransport, thermomigration, thermal diffusion or the Soret effect. A theoretical model of the influence of the Soret effect on the growth of eutectic alloys is presented. A differential equation describing the compositional field near the interface during unidirectional solidification of a binary eutectic alloy was formulated by including the contributions of both compositional and thermal gradients in the liquid. A steady-state solution of the differential equation was obtained by applying appropriate boundary conditions and accounting for heat flow in the melt. Following that, the average interfacial composition was converted to a variation of undercooling at the interface, and consequently to microstructural parameters. The results obtained show that thermotransport can, under certain circumstances, be a parameter of paramount importance.

Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces.

PubMed

Wang, Linjun; Long, Run; Prezhdo, Oleg V

2015-04-01

Nonequilibrium processes involving electronic and vibrational degrees of freedom in nanoscale materials are under active experimental investigation. Corresponding theoretical studies are much scarcer. The review starts with the basics of time-dependent density functional theory, recent developments in nonadiabatic molecular dynamics, and the fusion of the two techniques. Ab initio simulations of this kind allow us to directly mimic a great variety of time-resolved experiments performed with pump-probe laser spectroscopies. The focus is on the ultrafast photoinduced charge and exciton dynamics at interfaces formed by two complementary materials. We consider purely inorganic materials, inorganic-organic hybrids, and all organic interfaces, involving bulk semiconductors, metallic and semiconducting nanoclusters, graphene, carbon nanotubes, fullerenes, polymers, molecular crystals, molecules, and solvent. The detailed atomistic insights available from time-domain ab initio studies provide a unique description and a comprehensive understanding of the competition between electron transfer, thermal relaxation, energy transfer, and charge recombination processes. These advances now make it possible to directly guide the development of organic and hybrid solar cells, as well as photocatalytic, electronic, spintronic, and other devices relying on complex interfacial dynamics.

EXODUS II: A finite element data model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schoof, L.A.; Yarberry, V.R.

1994-09-01

EXODUS II is a model developed to store and retrieve data for finite element analyses. It is used for preprocessing (problem definition), postprocessing (results visualization), as well as code to code data transfer. An EXODUS II data file is a random access, machine independent, binary file that is written and read via C, C++, or Fortran library routines which comprise the Application Programming Interface (API).

EcoSmart Fire as structure ignition model in wildland urban interface: predictions and validations

Treesearch

Mark A. Dietenberger; Charles R. Boardman

2016-01-01

EcoSmartFire is a Windows program that models heat damage and piloted ignition of structures from radiant exposure to discrete landscaped tree fires. It calculates the radiant heat transfer from cylindrical shaped fires to the walls and roof of the structure while accounting for radiation shadowing, attenuation, and ground reflections. Tests of litter burn, a 0.6 m...

Conjugate heat and mass transfer in the lattice Boltzmann equation method.

PubMed

Li, Like; Chen, Chen; Mei, Renwei; Klausner, James F

2014-04-01

An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer in porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For curved interfaces, the present treatment yields second-order accurate interior and interfacial temperatures (concentrations) and first-order accurate interfacial heat (mass) flux. An increase of order of convergence by one degree is obtained for each of these three quantities compared with the half-lattice division scheme. The surface-averaged Sherwood numbers computed in test (iv) agree well with published results.

Conjugate heat and mass transfer in the lattice Boltzmann equation method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, LK; Chen, C; Mei, RW

2014-04-22

An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer inmore » porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For curved interfaces, the present treatment yields second-order accurate interior and interfacial temperatures (concentrations) and first-order accurate interfacial heat (mass) flux. An increase of order of convergence by one degree is obtained for each of these three quantities compared with the half-lattice division scheme. The surface-averaged Sherwood numbers computed in test (iv) agree well with published results.« less

Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂.

PubMed

Li, Jingrui; Kondov, Ivan; Wang, Haobin; Thoss, Michael

2015-04-10

A recently developed methodology to simulate photoinduced electron transfer processes at dye-semiconductor interfaces is outlined. The methodology employs a first-principles-based model Hamiltonian and accurate quantum dynamics simulations using the multilayer multiconfiguration time-dependent Hartree approach. This method is applied to study electron injection in the dye-semiconductor system coumarin 343-TiO2. Specifically, the influence of electronic-vibrational coupling is analyzed. Extending previous work, we consider the influence of Dushinsky rotation of the normal modes as well as anharmonicities of the potential energy surfaces on the electron transfer dynamics.

Opto-electronic conversion logic behaviour through dynamic modulation of electron/energy transfer states at the TiO2-carbon quantum dot interface.

PubMed

Wang, Fang; Zhang, Yonglai; Liu, Yang; Wang, Xuefeng; Shen, Mingrong; Lee, Shuit-Tong; Kang, Zhenhui

2013-03-07

Here we show a bias-mediated electron/energy transfer process at the CQDs-TiO(2) interface for the dynamic modulation of opto-electronic properties. Different energy and electron transfer states have been observed in the CQDs-TNTs system due to the up-conversion photoluminescence and the electron donation/acceptance properties of the CQDs decorated on TNTs.

A Sample Return Container with Hermetic Seal

NASA Technical Reports Server (NTRS)

Kong, Kin Yuen; Rafeek, Shaheed; Sadick, Shazad; Porter, Christopher C.

2000-01-01

A sample return container is being developed by Honeybee Robotics to receive samples from a derivative of the Champollion/ST4 Sample Acquisition and Transfer Mechanism or other samplers and then hermetically seal samples for a sample return mission. The container is enclosed in a phase change material (PCM) chamber to prevent phase change during return and re-entry to earth. This container is designed to operate passively with no motors and actuators. Using the sampler's featured drill tip for interfacing, transfer-ring and sealing samples, the container consumes no electrical power and therefore minimizes sample temperature change. The circular container houses a few isolated canisters, which will be sealed individually for samples acquired from different sites or depths. The drill based sampler indexes each canister to the sample transfer position, below the index interface for sample transfer. After sample transfer is completed, the sampler indexes a seal carrier, which lines up seals with the openings of the canisters. The sampler moves to the sealing interface and seals the sample canisters one by one. The sealing interface can be designed to work with C-seals, knife edge seals and cup seals. Again, the sampler provides all sealing actuation. This sample return container and co-engineered sample acquisition system are being developed by Honeybee Robotics in collaboration with the JPL Exploration Technology program.

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

NASA Astrophysics Data System (ADS)

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.

Monitoring and Control Interface Based on Virtual Sensors

PubMed Central

Escobar, Ricardo F.; Adam-Medina, Manuel; García-Beltrán, Carlos D.; Olivares-Peregrino, Víctor H.; Juárez-Romero, David; Guerrero-Ramírez, Gerardo V.

2014-01-01

In this article, a toolbox based on a monitoring and control interface (MCI) is presented and applied in a heat exchanger. The MCI was programed in order to realize sensor fault detection and isolation and fault tolerance using virtual sensors. The virtual sensors were designed from model-based high-gain observers. To develop the control task, different kinds of control laws were included in the monitoring and control interface. These control laws are PID, MPC and a non-linear model-based control law. The MCI helps to maintain the heat exchanger under operation, even if a temperature outlet sensor fault occurs; in the case of outlet temperature sensor failure, the MCI will display an alarm. The monitoring and control interface is used as a practical tool to support electronic engineering students with heat transfer and control concepts to be applied in a double-pipe heat exchanger pilot plant. The method aims to teach the students through the observation and manipulation of the main variables of the process and by the interaction with the monitoring and control interface (MCI) developed in LabVIEW©. The MCI provides the electronic engineering students with the knowledge of heat exchanger behavior, since the interface is provided with a thermodynamic model that approximates the temperatures and the physical properties of the fluid (density and heat capacity). An advantage of the interface is the easy manipulation of the actuator for an automatic or manual operation. Another advantage of the monitoring and control interface is that all algorithms can be manipulated and modified by the users. PMID:25365462

Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson-Boltzmann Solvent.

PubMed

Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Cooper, Christopher D; Knepley, Matthew G; Bardhan, Jaydeep P

2017-06-13

We extend the linearized Poisson-Boltzmann (LPB) continuum electrostatic model for molecular solvation to address charge-hydration asymmetry. Our new solvation-layer interface condition (SLIC)/LPB corrects for first-shell response by perturbing the traditional continuum-theory interface conditions at the protein-solvent and the Stern-layer interfaces. We also present a GPU-accelerated treecode implementation capable of simulating large proteins, and our results demonstrate that the new model exhibits significant accuracy improvements over traditional LPB models, while reducing the number of fitting parameters from dozens (atomic radii) to just five parameters, which have physical meanings related to first-shell water behavior at an uncharged interface. In particular, atom radii in the SLIC model are not optimized but uniformly scaled from their Lennard-Jones radii. Compared to explicit-solvent free-energy calculations of individual atoms in small molecules, SLIC/LPB is significantly more accurate than standard parametrizations (RMS error 0.55 kcal/mol for SLIC, compared to RMS error of 3.05 kcal/mol for standard LPB). On parametrizing the electrostatic model with a simple nonpolar component for total molecular solvation free energies, our model predicts octanol/water transfer free energies with an RMS error 1.07 kcal/mol. A more detailed assessment illustrates that standard continuum electrostatic models reproduce total charging free energies via a compensation of significant errors in atomic self-energies; this finding offers a window into improving the accuracy of Generalized-Born theories and other coarse-grained models. Most remarkably, the SLIC model also reproduces positive charging free energies for atoms in hydrophobic groups, whereas standard PB models are unable to generate positive charging free energies regardless of the parametrized radii. The GPU-accelerated solver is freely available online, as is a MATLAB implementation.

Transfer Learning to Accelerate Interface Structure Searches

NASA Astrophysics Data System (ADS)

Oda, Hiromi; Kiyohara, Shin; Tsuda, Koji; Mizoguchi, Teruyasu

2017-12-01

Interfaces have atomic structures that are significantly different from those in the bulk, and play crucial roles in material properties. The central structures at the interfaces that provide properties have been extensively investigated. However, determination of even one interface structure requires searching for the stable configuration among many thousands of candidates. Here, a powerful combination of machine learning techniques based on kriging and transfer learning (TL) is proposed as a method for unveiling the interface structures. Using the kriging+TL method, thirty-three grain boundaries were systematically determined from 1,650,660 candidates in only 462 calculations, representing an increase in efficiency over conventional all-candidate calculation methods, by a factor of approximately 3,600.

Servo-hydraulic actuator in controllable canonical form: Identification and experimental validation

NASA Astrophysics Data System (ADS)

Maghareh, Amin; Silva, Christian E.; Dyke, Shirley J.

2018-02-01

Hydraulic actuators have been widely used to experimentally examine structural behavior at multiple scales. Real-time hybrid simulation (RTHS) is one innovative testing method that largely relies on such servo-hydraulic actuators. In RTHS, interface conditions must be enforced in real time, and controllers are often used to achieve tracking of the desired displacements. Thus, neglecting the dynamics of hydraulic transfer system may result either in system instability or sub-optimal performance. Herein, we propose a nonlinear dynamical model for a servo-hydraulic actuator (a.k.a. hydraulic transfer system) coupled with a nonlinear physical specimen. The nonlinear dynamical model is transformed into controllable canonical form for further tracking control design purposes. Through a number of experiments, the controllable canonical model is validated.

Modeling of dislocation dynamics in germanium Czochralski growth

NASA Astrophysics Data System (ADS)

Artemyev, V. V.; Smirnov, A. D.; Kalaev, V. V.; Mamedov, V. M.; Sidko, A. P.; Podkopaev, O. I.; Kravtsova, E. D.; Shimansky, A. F.

2017-06-01

Obtaining very high-purity germanium crystals with low dislocation density is a practically difficult problem, which requires knowledge and experience in growth processes. Dislocation density is one of the most important parameters defining the quality of germanium crystal. In this paper, we have performed experimental study of dislocation density during 4-in. germanium crystal growth using the Czochralski method and comprehensive unsteady modeling of the same crystal growth processes, taking into account global heat transfer, melt flow and melt/crystal interface shape evolution. Thermal stresses in the crystal and their relaxation with generation of dislocations within the Alexander-Haasen model have been calculated simultaneously with crystallization dynamics. Comparison to experimental data showed reasonable agreement for the temperature, interface shape and dislocation density in the crystal between calculation and experiment.

Radiative transfer theory for active remote sensing of a forested canopy

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.

1989-01-01

A canopy is modeled as a two-layer medium above a rough interface. The upper layer stands for the forest crown, with the leaves modeled as randomly oriented and distributed disks and needles and the branches modeled as randomly oriented finite dielectric cylinders. The lower layer contains the tree trunks, modeled as randomly positioned vertical cylinders above the rough soil. Radiative-transfer theory is applied to calculate EM scattering from such a canopy, is expressed in terms of the scattering-amplitude tensors (SATs). For leaves, the generalized Rayleigh-Gans approximation is applied, whereas the branch and trunk SATs are obtained by estimating the inner field by fields inside a similar cylinder of infinite length. The Kirchhoff method is used to calculate the soil SAT. For a plane wave exciting the canopy, the radiative-transfer equations are solved by iteration to the first order in albedo of the leaves and the branches. Numerical results are illustrated as a function of the incidence angle.

A finite element model of conduction, convection, and phase change near a solid/melt interface. Ph.D. Thesis - Michigan Univ.

NASA Technical Reports Server (NTRS)

Viterna, Larry A.

1991-01-01

Detailed understanding of heat transfer and fluid flow is required for many aerospace thermal systems. These systems often include phase change and operate over a range of accelerations or effective gravitational fields. An approach to analyzing such systems is presented which requires the simultaneous solution of the conservation laws of energy, momentum, and mass, as well as an equation of state. The variable property form of the governing equations are developed in two-dimensional Cartesian coordinates for a Newtonian fluid. A numerical procedure for solving the governing equations is presented and implemented in a computer program. The Galerkin form of the finite element method is used to solve the spatial variation of the field variables, along with the implicit Crank-Nicolson time marching algorithm. Quadratic Langrangian elements are used for the internal energy and the two components of velocity. Linear Lagrangian elements are used for the pressure. The location of the solid/liquid interface as well as the temperatures are determined form the calculated internal energy and pressure. This approach is quite general in that it can describe heat transfer without phase change, phase change with a sharp interface, and phase change without an interface. Analytical results from this model are compared to those of other researchers studying transient conduction, convection, and phase change and are found to be in good agreement. The numerical procedure presented requires significant computer resources, but this is not unusual when compared to similar studies by other researchers. Several methods are suggested to reduce the computational times.

Accounting for Mass Transfer Kinetics when Modeling the Impact of Low Permeability Layers in a Groundwater Source Zone on Dissolved Contaminant Fate and Transport

DTIC Science & Technology

2014-03-27

Clay Interface) ...................................................................................................... 40 Figure 9: Time-Dependent...vs Constant Dissolution Rate BTCs (Monitoring Well in Clay ...pits, poured down sanitary sewer systems, and partially burned in fire training pits. Poor handling and disposal of chlorinated solvents have

Improving the growth of CZT crystals for radiation detectors: a modeling perspective

NASA Astrophysics Data System (ADS)

Derby, Jeffrey J.; Zhang, Nan; Yeckel, Andrew

2012-10-01

The availability of large, single crystals of cadmium zinc telluride (CZT) with uniform properties is key to improving the performance of gamma radiation detectors fabricated from them. Towards this goal, we discuss results obtained by computational models that provide a deeper understanding of crystal growth processes and how the growth of CZT can be improved. In particular, we discuss methods that may be implemented to lessen the deleterious interactions between the ampoule wall and the growing crystal via engineering a convex solidification interface. For vertical Bridgman growth, a novel, bell-curve furnace temperature profile is predicted to achieve macroscopically convex solid-liquid interface shapes during melt growth of CZT in a multiple-zone furnace. This approach represents a significant advance over traditional gradient-freeze profiles, which always yield concave interface shapes, and static heat transfer designs, such as pedestal design, that achieve convex interfaces over only a small portion of the growth run. Importantly, this strategy may be applied to any Bridgman configuration that utilizes multiple, controllable heating zones. Realizing a convex solidification interface via this adaptive bell-curve furnace profile is postulated to result in better crystallinity and higher yields than conventional CZT growth techniques.

Stress transfer around a broken fiber in unidirectional fiber-reinforced composites considering matrix damage evolution and interface slipping

NASA Astrophysics Data System (ADS)

Yang, Zhong; Zhang, BoMing; Zhao, Lin; Sun, XinYang

2011-02-01

A shear-lag model is applied to study the stress transfer around a broken fiber within unidirectional fiber-reinforced composites (FRC) subjected to uniaxial tensile loading along the fiber direction. The matrix damage and interfacial debonding, which are the main failure modes, are considered in the model. The maximum stress criterion with the linear damage evolution theory is used for the matrix. The slipping friction stress is considered in the interfacial debonding region using Coulomb friction theory, in which interfacial clamping stress comes from radial residual stress and mismatch of Poisson's ratios of constituents (fiber and matrix). The stress distributions in the fiber and matrix are obtained by the shear-lag theory added with boundary conditions, which includes force continuity and displacement compatibility constraints in the broken and neighboring intact fibers. The result gives axial stress distribution in fibers and shear stress in the interface and compares the theory reasonably well with the measurement by a polarized light microscope. The relation curves between damage, debonding and ineffective region lengths with external strain loading are obtained.

Controlling the charge state of supported nanoparticles in catalysis: lessons from model systems.

PubMed

Pacchioni, Gianfranco; Freund, Hans-Joachim

2018-04-26

Model systems are very important to identify the working principles of real catalysts, and to develop concepts that can be used in the design of new catalytic materials. In this review we report examples of the use of model systems to better understand and control the occurrence of charge transfer at the interface between supported metal nanoparticles and oxide surfaces. In the first part of this article we concentrate on the nature of the support, and on the basic difference in metal/oxide bonding going from a wide-gap non-reducible oxide material to reducible oxide semiconductors. The roles of oxide nanostructuring, bulk and surface defectiveness, and doping with hetero-atoms are also addressed, as they are all aspects that severely affect the metal/oxide interaction. Particular attention is given to the experimental measures of the occurrence of charge transfer at the metal/oxide interface. In this respect, systems based on oxide ultrathin films are particularly important as they allow the use of scanning probe spectroscopies which, often in combination with other measurements and with first principles theoretical simulations, allow full characterization of small supported nanoparticles and their charge state. In a few selected cases, a precise count of the electrons transferred between the oxide and the supported nanoparticle has been possible. Charge transfer can occur through thin, two-dimensional oxide layers also thanks to their structural flexibility. The flow of charge through the oxide film and the formation of charged adsorbates are accompanied in fact by a substantial polaronic relaxation of the film surface which can be rationalized based on electrostatic arguments. In the final part of this review the relationships between model systems and real catalysts are addressed by discussing some examples of how lessons learned from model systems have helped in rationalizing the behavior of real catalysts under working conditions.

Atomistic Cohesive Zone Models for Interface Decohesion in Metals

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin I.; Saether, Erik; Glaessgen, Edward H.

2009-01-01

Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship characterizing the load transfer across the plane of a growing edge crack is extracted from atomistic simulations for use within a continuum finite element model. The methodology for the atomistic derivation of a cohesive-zone law is presented. This procedure can be implemented to build cohesive-zone finite element models for simulating fracture in nanocrystalline or ultrafine grained materials.

Theoretical study of strength of elastic-plastic water-saturated interface under constrained shear

NASA Astrophysics Data System (ADS)

Dimaki, Andrey V.; Shilko, Evgeny V.; Psakhie, Sergey G.

2016-11-01

This paper presents a theoretical study of shear strength of an elastic-plastic water-filled interface between elastic permeable blocks under compression. The medium is described within the discrete element method. The relationship between the stress-strain state of the solid skeleton and pore pressure of a liquid is described in the framework of the Biot's model of poroelasticity. The simulation demonstrates that shear strength of an elastic-plastic interface depends non-linearly on the values of permeability and loading to a great extent. We have proposed an empirical relation that approximates the obtained results of the numerical simulation in assumption of the interplay of dilation of the material and mass transfer of the liquid.

Modeling of multiphase flow with solidification and chemical reaction in materials processing

NASA Astrophysics Data System (ADS)

Wei, Jiuan

Understanding of multiphase flow and related heat transfer and chemical reactions are the keys to increase the productivity and efficiency in industrial processes. The objective of this thesis is to utilize the computational approaches to investigate the multiphase flow and its application in the materials processes, especially in the following two areas: directional solidification, and pyrolysis and synthesis. In this thesis, numerical simulations will be performed for crystal growth of several III-V and II-VI compounds. The effects of Prandtl and Grashof numbers on the axial temperature profile, the solidification interface shape, and melt flow are investigated. For the material with high Prandtl and Grashof numbers, temperature field and growth interface will be significantly influenced by melt flow, resulting in the complicated temperature distribution and curved interface shape, so it will encounter tremendous difficulty using a traditional Bridgman growth system. A new design is proposed to reduce the melt convection. The geometric configuration of top cold and bottom hot in the melt will dramatically reduce the melt convection. The new design has been employed to simulate the melt flow and heat transfer in crystal growth with large Prandtl and Grashof numbers and the design parameters have been adjusted. Over 90% of commercial solar cells are made from silicon and directional solidification system is the one of the most important method to produce multi-crystalline silicon ingots due to its tolerance to feedstock impurities and lower manufacturing cost. A numerical model is developed to simulate the silicon ingot directional solidification process. Temperature distribution and solidification interface location are presented. Heat transfer and solidification analysis are performed to determine the energy efficiency of the silicon production furnace. Possible improvements are identified. The silicon growth process is controlled by adjusting heating power and moving the side insulation layer upward. It is possible to produce high quality crystal with a good combination of heating and cooling. SiC based ceramic materials fabricated by polymer pyrolysis and synthesis becomes a promising candidate for nuclear applications. To obtain high uniformity of microstructure/concentration fuel without crack at high operating temperature, it is important to understand transport phenomena in material processing at different scale levels. In our prior work, a system level model based on reactive porous media theory was developed to account for the pyrolysis process in uranium-ceramic nuclear fabrication In this thesis, a particle level mesoscopic model based on the Smoothed Particle Hydrodynamics (SPH) is developed for modeling the synthesis of filler U3O8 particles and SiC matrix. The system-level model provides the thermal boundary conditions needed in the particle level simulation. The evolution of particle concentration and structure as well as composition of composite produced will be investigated. Since the process temperature and heat flux play the important roles in material quality and uniformity, the effects of heating rate at different directions, filler particle size and distribution on uniformity and microstructure of the final product are investigated. Uncertainty issue is also discussed. For the multiphase flow with directional solidification, a system level based on FVM is established. In this model, melt convection, temperature distribution, phase change and solidification interface can be investigated. For the multiphase flow with chemical reaction, a particle level model based on SPH method is developed to describe the pyrolysis and synthesis process of uranium-ceramic nuclear fuel. Due to its mesh-free nature, SPH can easily handle the problems with multi phases and components, large deformation, chemical reactions and even solidifications. A multi-scale meso-macroscopic approach, which combine a mesoscopic model based on SPH method and macroscopic model based on FVM, FEM and FDM, can be applied to even more complicated system. In the mesoscopic model by SPH method, some fundamental mesoscopic phenomena, such as the microstructure evolution, interface morphology represented by high resolution, particle entrapment in solidification can be studied. In the macroscopic model, the heat transfer, fluid flow, species transport can be modeled, and the simulation results provided the velocity, temperature and species boundary condition necessary for the mesoscopic model. This part falls into the region of future work. (Abstract shortened by UMI.)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Renhui; Sun, Yuanyuan; Song, Kai

Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays amore » much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface.« less

Natural convection flows and associated heat transfer processes in room fires

NASA Astrophysics Data System (ADS)

Sargent, William Stapf

This report presents the results of experimental investigations of natural convection flows and associated heat transfer processes produced by small fires in rooms with a single door or window opening. Calculation procedures have been developed to model the major aspects of these flows.Two distinct sets of experiments were undertaken.First, in a roughly 1/4 scale facility, a slightly dense solution of brine was allowed to flow into a tank of fresh water. The resulting density difference produced a flow which simulated a very small fire in a room with adiabatic walls. Second, in an approximately 1/2 scale test room, a nearly stoichioinetric mixture of air and natural gas was burned at floor level to model moderate strength fires. In this latter facility, we directly measured the heat conducted through the walls, in addition to determining the gas temperature and composition throughout the room.These two facilities complemented each other. The former offered good flow visualization and allowed us to observe the basic flow phenomena in the absence of heat transfer effects. On the other hand, the latter, which involved relatively larger fires, was a more realistic simulation of an actual room fire, and allowed us to calculate the convective heat transfer to the ceiling and walls. In addition, the stronger sources present in these 1/2 scale tests produced significant secondary flows. These secondary flows along with heat transfer effects act to modify the gas temperature or density profiles within the room from those observed in the 1/4 scale experiments.Several calculation procedures have been developed, based on the far field properties of plumes when the density differences are small (the Boussinesq approximation). The simple point source plume solution is used along with hydraulic analysis of flow through an orifice to estimate the temperatures of the hot ceiling layer gas and of the cooler floor zone fluid, as well as the height of the interface between them. A finite source plume model is combined with conservation equations across the interface to compute the evolution of the plume above the interface. This calculation then provides the starting point for an integral analysis of the flow and heat transfer in the turbulent ceiling jet.The computed results both for the average floor and ceiling zone gas temperatures, and for the connective heat transfer in the ceiling jet agreed reasonably well with our experimental data. This agreement suggests that our computational procedures can be applied to answer practical questions, such as whether the connective heat flux from a given fire in a real room would be sufficient to trigger sprinklers or other detection systems in a given amount of time.

An investigation of the fluid-structure interaction of piston/cylinder interface

NASA Astrophysics Data System (ADS)

Pelosi, Matteo

The piston/cylinder lubricating interface represents one of the most critical design elements of axial piston machines. Being a pure hydrodynamic bearing, the piston/cylinder interface fulfills simultaneously a bearing and sealing function under oscillating load conditions. Operating in an elastohydrodynamic lubrication regime, it also represents one of the main sources of power loss due to viscous friction and leakage flow. An accurate prediction of the time changing tribological interface characteristics in terms of fluid film thickness, dynamic pressure field, load carrying ability and energy dissipation is necessary to create more efficient interface designs. The aim of this work is to deepen the understanding of the main physical phenomena defining the piston/cylinder fluid film and to discover the impact of surface elastic deformations and heat transfer on the interface behavior. For this purpose, a unique fully coupled multi-body dynamics model has been developed to capture the complex fluid-structure interaction phenomena affecting the non-isothermal fluid film conditions. The model considers the squeeze film effect due to the piston micro-motion and the change in fluid film thickness due to the solid boundaries elastic deformations caused by the fluid film pressure and by the thermal strain. The model has been verified comparing the numerical results with measurements taken on special designed test pumps. The fluid film calculated dynamic pressure and temperature fields have been compared. Further validation has been accomplished comparing piston/cylinder axial viscous friction forces with measured data. The model has been used to study the piston/cylinder interface behavior of an existing axial piston unit operating at high load conditions. Numerical results are presented in this thesis.

Quasi 2D Ultrahigh Carrier Density in a Complex Oxide Broken Gap Heterojunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Peng; Droubay, Timothy C.; Jeong, Jong S.

2016-01-21

Two-dimensional (2D) ultra-high carrier densities at complex oxide interfaces are of considerable current research interest for novel plasmonic and high charge-gain devices. However, the highest 2D electron density obtained in oxide heterostructures is thus far limited to 3×1014 cm-2 (½ electron/unit cell/interface) at GdTiO3/SrTiO3 interfaces, and is typically an order of magnitude lower at LaAlO3/SrTiO3 interfaces. Here we show that carrier densities much higher than 3×1014 cm-2 can be achieved via band engineering. Transport measurements for 3 nm SrTiO3/t u.c. NdTiO3/3 nm SrTiO3/LSAT (001) show that charge transfer significantly in excess of the value expected from the polar discontinuity modelmore » occurs for higher t values. The carrier density remains unchanged, and equivalent to ½ electron/unit cell/interface for t < 6 unit cells. However, above a critical NdTiO3 thickness of 6 u.c., electrons from the valence band of NdTiO3 spill over into the SrTiO3 conduction band as a natural consequence of the band alignment. An atomistic model consistent with first-principle calculations and experimental results is proposed for the charge transfer mechanisms. These results may provide an exceptional route to the realization of the room-temperature oxide electronics.« less

Protein electron transfer: Dynamics and statistics

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.

2013-07-01

Electron transfer between redox proteins participating in energy chains of biology is required to proceed with high energetic efficiency, minimizing losses of redox energy to heat. Within the standard models of electron transfer, this requirement, combined with the need for unidirectional (preferably activationless) transitions, is translated into the need to minimize the reorganization energy of electron transfer. This design program is, however, unrealistic for proteins whose active sites are typically positioned close to the polar and flexible protein-water interface to allow inter-protein electron tunneling. The high flexibility of the interfacial region makes both the hydration water and the surface protein layer act as highly polar solvents. The reorganization energy, as measured by fluctuations, is not minimized, but rather maximized in this region. Natural systems in fact utilize the broad breadth of interfacial electrostatic fluctuations, but in the ways not anticipated by the standard models based on equilibrium thermodynamics. The combination of the broad spectrum of static fluctuations with their dispersive dynamics offers the mechanism of dynamical freezing (ergodicity breaking) of subsets of nuclear modes on the time of reaction/residence of the electron at a redox cofactor. The separation of time-scales of nuclear modes coupled to electron transfer allows dynamical freezing. In particular, the separation between the relaxation time of electro-elastic fluctuations of the interface and the time of conformational transitions of the protein caused by changing redox state results in dynamical freezing of the latter for sufficiently fast electron transfer. The observable consequence of this dynamical freezing is significantly different reorganization energies describing the curvature at the bottom of electron-transfer free energy surfaces (large) and the distance between their minima (Stokes shift, small). The ratio of the two reorganization energies establishes the parameter by which the energetic efficiency of protein electron transfer is increased relative to the standard expectations, thus minimizing losses of energy to heat. Energetically efficient electron transfer occurs in a chain of conformationally quenched cofactors and is characterized by flattened free energy surfaces, reminiscent of the flat and rugged landscape at the stability basin of a folded protein.

Protein electron transfer: Dynamics and statistics.

PubMed

Matyushov, Dmitry V

2013-07-14

Electron transfer between redox proteins participating in energy chains of biology is required to proceed with high energetic efficiency, minimizing losses of redox energy to heat. Within the standard models of electron transfer, this requirement, combined with the need for unidirectional (preferably activationless) transitions, is translated into the need to minimize the reorganization energy of electron transfer. This design program is, however, unrealistic for proteins whose active sites are typically positioned close to the polar and flexible protein-water interface to allow inter-protein electron tunneling. The high flexibility of the interfacial region makes both the hydration water and the surface protein layer act as highly polar solvents. The reorganization energy, as measured by fluctuations, is not minimized, but rather maximized in this region. Natural systems in fact utilize the broad breadth of interfacial electrostatic fluctuations, but in the ways not anticipated by the standard models based on equilibrium thermodynamics. The combination of the broad spectrum of static fluctuations with their dispersive dynamics offers the mechanism of dynamical freezing (ergodicity breaking) of subsets of nuclear modes on the time of reaction/residence of the electron at a redox cofactor. The separation of time-scales of nuclear modes coupled to electron transfer allows dynamical freezing. In particular, the separation between the relaxation time of electro-elastic fluctuations of the interface and the time of conformational transitions of the protein caused by changing redox state results in dynamical freezing of the latter for sufficiently fast electron transfer. The observable consequence of this dynamical freezing is significantly different reorganization energies describing the curvature at the bottom of electron-transfer free energy surfaces (large) and the distance between their minima (Stokes shift, small). The ratio of the two reorganization energies establishes the parameter by which the energetic efficiency of protein electron transfer is increased relative to the standard expectations, thus minimizing losses of energy to heat. Energetically efficient electron transfer occurs in a chain of conformationally quenched cofactors and is characterized by flattened free energy surfaces, reminiscent of the flat and rugged landscape at the stability basin of a folded protein.

Catalyst Interface Engineering for Improved 2D Film Lift-Off and Transfer

PubMed Central

2016-01-01

The mechanisms by which chemical vapor deposited (CVD) graphene and hexagonal boron nitride (h-BN) films can be released from a growth catalyst, such as widely used copper (Cu) foil, are systematically explored as a basis for an improved lift-off transfer. We show how intercalation processes allow the local Cu oxidation at the interface followed by selective oxide dissolution, which gently releases the 2D material (2DM) film. Interfacial composition change and selective dissolution can thereby be achieved in a single step or split into two individual process steps. We demonstrate that this method is not only highly versatile but also yields graphene and h-BN films of high quality regarding surface contamination, layer coherence, defects, and electronic properties, without requiring additional post-transfer annealing. We highlight how such transfers rely on targeted corrosion at the catalyst interface and discuss this in context of the wider CVD growth and 2DM transfer literature, thereby fostering an improved general understanding of widely used transfer processes, which is essential to numerous other applications. PMID:27934130

Review on charge transfer and chemical activity of TiO2: Mechanism and applications

NASA Astrophysics Data System (ADS)

Cai, Yongqing; Feng, Yuan Ping

2016-12-01

Charge separation and transfer at the interface between two materials play a significant role in various atomic-scale processes and energy conversion systems. In this review, we present the mechanism and outcome of charge transfer in TiO2, which is extensively explored for photocatalytic applications in the field of environmental science. We list several experimental and computational methods to estimate the amount of charge transfer. The effects of the work function, defects and doping, and employment of external electric field on modulating the charge transfer are presented. The interplay between the band bending and carrier transport across the surface and interface consisting of TiO2 is discussed. We show that the charge transfer can also strongly affect the behavior of deposited nanoparticles on TiO2 through built-in electric field that it creates. This review encompasses several advances of composite materials where TiO2 is combined with two-dimensional materials like graphene, MoS2, phosphorene, etc. The charge transport in the TiO2-organohalide perovskite with respect to the electron-hole separation at the interface is also discussed.

Modeling of zero gravity venting: Studies of two-phase heat transfer under reduced gravity

NASA Technical Reports Server (NTRS)

Merte, H., Jr.

1986-01-01

The objective is to predict the pressure response of a saturated liquid-vapor system when undergoing a venting or depressurization process in zero gravity at low vent rates. An experimental investigation of the venting of cylindrical containers partially filled with initially saturated liquids was previously conducted under zero-gravity conditions and compared with an analytical model which incorporated the effect of interfacial mass transfer on the ullage pressure response during venting. A new model is presented to improve the estimation of the interfacial mass transfer. Duhammel's superposition integral is incorporated to approximate the transient temperature response of the interface, treating the liquid as a semi-infinite solid with conduction heat transfer. Account is also taken of the condensation taking place within the bulk of a saturated vapor as isentropic expansion takes place. Computational results are presented for the venting of R-11 from a given vessel and initial state for five different venting rates over a period of three seconds, and compared to prior NASA experiments. An improvement in the prediction of the final pressure takes place, but is still considerably below the measurements.

Electronic Reconstruction at the Isopolar LaTiO3/LaFeO3 Interface: An X-Ray Photoemission and Density-Functional Theory Study

NASA Astrophysics Data System (ADS)

Kleibeuker, J. E.; Zhong, Z.; Nishikawa, H.; Gabel, J.; Müller, A.; Pfaff, F.; Sing, M.; Held, K.; Claessen, R.; Koster, G.; Rijnders, G.

2014-12-01

We report the formation of a nonmagnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO3 and the antiferromagnetic charge transfer insulator LaFeO3. By density-functional theory calculations, we find that the formation of this interface state is driven by the combination of O band alignment and crystal field splitting energy of the t2 g and eg bands. As a result of these two driving forces, the Fe 3 d bands rearrange and electrons are transferred from Ti to Fe. This picture is supported by x-ray photoelectron spectroscopy, which confirms the rearrangement of the Fe 3 d bands and reveals an unprecedented charge transfer up to 1.2 ±0.2 e-/interface unit cell in our LaTiO3/LaFeO3 heterostructures.

A Reaction Between High Mn-High Al Steel and CaO-SiO2-Type Molten Mold Flux: Part II. Reaction Mechanism, Interface Morphology, and Al2O3 Accumulation in Molten Mold Flux

NASA Astrophysics Data System (ADS)

Kang, Youn-Bae; Kim, Min-Su; Lee, Su-Wan; Cho, Jung-Wook; Park, Min-Seok; Lee, Hae-Geon

2013-04-01

Following a series of laboratory-scale experiments, the mechanism of a chemical reaction 4[{Al}] + 3({SiO}_2) = 3[{Si}] + 2({Al}_2{O}_3) between high-alloyed TWIP (TWin-Induced Plasticity) steel containing Mn and Al and molten mold flux composed mainly of CaO-SiO2 during the continuous casting process is discussed in the present article in the context of kinetic analysis, morphological evolution at the reaction interface. By the kinetic analysis using a two-film theory, a rate-controlling step of the chemical reaction at the interface between the molten steel and the molten flux is found to be mass transport of Al in a boundary layer of the molten steel, as long as the molten steel and the molten flux phases are concerned. Mass transfer coefficient of the Al in the boundary layer (k_{{Al}}) is estimated to be 0.9 to 1.2 × 10-4 m/s at 1773 K (1500 ^{circ}C). By utilizing experimental data at various temperatures, the following equation is obtained for the k_{{Al}}; ln k_{{Al}} = -14,290/T - 1.1107. Activation energy for the mass transfer of Al in the boundary layer is 119 kJ/mol, which is close to a value of activation energy for mass transfer in metal phase. The composition evolution of Al in the molten steel was well explained by the mechanism of Al mass transfer. On the other hand, when the concentration of Al in the steel was high, a significant deviation of the composition evolution of Al in the molten steel was observed. By observing reaction interface between the molten steel and the molten flux, it is thought that the chemical reaction controlled by the mass transfer of Al seemed to be disturbed by formation of a solid product layer of MgAl2O4. A model based on a dynamic mass balance and the reaction mechanism of mass transfer of Al in the boundary layer for the low Al steel was developed to predict (pct Al2O3) accumulation rate in the molten mold flux.

Interfaces between strongly correlated oxides: controlling charge transfer and induced magnetism by hybridization

NASA Astrophysics Data System (ADS)

Bibes, Manuel

At interfaces between conventional materials, band bending and alignment are controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed valence has led to the discovery of novel two-dimensional states between simple band insulators such as LaAlO3 and SrTiO3. However, many oxides have a more complex electronic structure, with charge, orbital and/or spin orders arising from correlations between transition metal and oxygen ions. Strong correlations thus offer a rich playground to engineer functional interfaces but their compatibility with the classical band alignment picture remains an open question. In this talk we will show that beyond differences in electron affinities and polar effects, a key parameter determining charge transfer at correlated oxide interfaces is the energy required to alter the covalence of the metal-oxygen bond. Using the perovskite nickelate (RNiO3) family as a template, we have probed charge reconstruction at interfaces with gadolinium titanate GdTiO3 using soft X-ray absorption spectroscopy and hard X-ray photoemission spectroscopy. We show that the charge transfer is thwarted by hybridization effects tuned by the rare-earth (R) size. Charge transfer results in an induced ferromagnetic-like state in the nickelate (observed by XMCD), exemplifying the potential of correlated interfaces to design novel phases. Further, our work clarifies strategies to engineer two-dimensional systems through the control of both doping and covalence. Work supported by ERC CoG MINT #615759.

Models of the thermal effects of melt migration at continental interiors, with applications to the Colorado Plateau

NASA Astrophysics Data System (ADS)

Roy, M.; Rios, D.; Cosburn, K.

2017-12-01

Shear between the moving lithosphere and the underlying asthenospheric mantle can produce dynamic pressure gradients that control patterns of melt migration by percolative flow. Within continental interiors these pressure gradients may be large enough to focus melt migration into zones of low dynamic pressure and thus influence the surface distribution of magmatism. We build upon previous work to show that for a lithospheric keel that protrudes into the "mantle wind," spatially-variable melt migration can lead to spatially-variable thermal weakening of the lithosphere. Our models treat advective heat transfer in porous flow in the limit that heat transfer between the melt and surrounding matrix dominates over conductive heat transfer within either the melt or the solid alone. The models are parameterized by a heat transfer coefficient that we interpret to be related to the efficiency of heat transfer across the fluid-rock interface, related to the geometry and distribution of porosity. Our models quantitatively assess the viability of spatially variable thermal-weakening caused by melt-migration through continental regions that are characterized by variations in lithospheric thickness. We speculate upon the relevance of this process in producing surface patterns of Cenozoic magmatism and heatflow at the Colorado Plateau in the western US.

Amino-Acid-Induced Preferential Orientation of Perovskite Crystals for Enhancing Interfacial Charge Transfer and Photovoltaic Performance.

PubMed

Shih, Yen-Chen; Lan, Yu-Bing; Li, Chia-Shuo; Hsieh, Hsiao-Chi; Wang, Leeyih; Wu, Chih-I; Lin, King-Fu

2017-06-01

Interfacial engineering of perovskite solar cells (PSCs) is attracting intensive attention owing to the charge transfer efficiency at an interface, which greatly influences the photovoltaic performance. This study demonstrates the modification of a TiO 2 electron-transporting layer with various amino acids, which affects charge transfer efficiency at the TiO 2 /CH 3 NH 3 PbI 3 interface in PSC, among which the l-alanine-modified cell exhibits the best power conversion efficiency with 30% enhancement. This study also shows that the (110) plane of perovskite crystallites tends to align in the direction perpendicular to the amino-acid-modified TiO 2 as observed in grazing-incidence wide-angle X-ray scattering of thin CH 3 NH 3 PbI 3 perovskite film. Electrochemical impedance spectroscopy reveals less charge transfer resistance at the TiO 2 /CH 3 NH 3 PbI 3 interface after being modified with amino acids, which is also supported by the lower intensity of steady-state photoluminescence (PL) and the reduced PL lifetime of perovskite. In addition, based on the PL measurement with excitation from different side of the sample, amino-acid-modified samples show less surface trapping effect compared to the sample without modification, which may also facilitate charge transfer efficiency at the interface. The results suggest that appropriate orientation of perovskite crystallites at the interface and trap-passivation are the niche for better photovoltaic performance. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A numerical analysis of the effects of conjugate heat transfer, vapor compressibility, and viscous dissipation in heat pipes

NASA Astrophysics Data System (ADS)

Faghri, Amir; Chen, Ming-Ming

1989-10-01

The effects of conjugate heat transfer, vapor compressibility, and viscous dissipation in heat pipes are discussed. The accuracy of the partially parabolic versus the elliptic presentation of the governing equations is also examined. The results show that the axial wall conduction has a tendency to make the temperature distribution more uniform for heat pipes with large ratios of pipe wall to effective liquid-wick thermal conductivity. The compressible and incompressible models show very close agreement for the total pressure drop, while the local pressure variations along the heat pipe are quite different for these two models when the radial Reynolds number at the interface is high.

On the role of heat and mass transfer into laser processability during selective laser melting AlSi12 alloy based on a randomly packed powder-bed

NASA Astrophysics Data System (ADS)

Wang, Lianfeng; Yan, Biao; Guo, Lijie; Gu, Dongdong

2018-04-01

A newly transient mesoscopic model with a randomly packed powder-bed has been proposed to investigate the heat and mass transfer and laser process quality between neighboring tracks during selective laser melting (SLM) AlSi12 alloy by finite volume method (FVM), considering the solid/liquid phase transition, variable temperature-dependent properties and interfacial force. The results apparently revealed that both the operating temperature and resultant cooling rate were obviously elevated by increasing the laser power. Accordingly, the resultant viscosity of liquid significantly reduced under a large laser power and was characterized with a large velocity, which was prone to result in a more intensive convection within pool. In this case, the sufficient heat and mass transfer occurred at the interface between the previously fabricated tracks and currently building track, revealing a strongly sufficient spreading between the neighboring tracks and a resultant high-quality surface without obvious porosity. By contrast, the surface quality of SLM-processed components with a relatively low laser power notably weakened due to the limited and insufficient heat and mass transfer at the interface of neighboring tracks. Furthermore, the experimental surface morphologies of the top surface were correspondingly acquired and were in full accordance to the calculated results via simulation.

Engineering the Membrane/Electrode Interface To Improve the Performance of Solid-State Supercapacitors.

PubMed

Huang, Chun; Zhang, Jin; Snaith, Henry J; Grant, Patrick S

2016-08-17

This paper investigates the effect of adding a 450 nm layer based on porous TiO2 at the interface between a 4.5 μm carbon/TiO2 nanoparticle-based electrode and a polymer electrolyte membrane as a route to improve energy storage performance in solid-state supercapacitors. Electrochemical characterization showed that adding the interface layer reduced charge transfer resistance, promoted more efficient ion transfer across the interface, and significantly improved charge/discharge dynamics in a solid-state supercapacitor, resulting in an increased areal capacitance from 45.3 to 111.1 mF cm(-2) per electrode at 0.4 mA cm(-2).

Effect of van der Waals forces on thermal conductance at the interface of a single-wall carbon nanotube array and silicon

NASA Astrophysics Data System (ADS)

Feng, Ya; Zhu, Jie; Tang, Dawei

2014-12-01

Molecular dynamics simulations are performed to evaluate the effect of van der Waals forces among single-wall carbon nanotubes (SWNTs) on the interfacial thermal conductance between a SWNT array and silicon substrate. First, samples of SWNTs vertically aligned on silicon substrate are simulated, where both the number and arrangement of SWNTs are varied. Results reveal that the interfacial thermal conductance of a SWNT array/Si with van der Waals forces present is higher than when they are absent. To better understand how van der Waals forces affect heat transfer through the interface between SWNTs and silicon, further constructs of one SWNT surrounded by different numbers of other ones are studied, and the results show that the interfacial thermal conductance of the central SWNT increases with increasing van der Waals forces. Through analysis of the covalent bonds and vibrational density of states at the interface, we find that heat transfer across the interface is enhanced with a greater number of chemical bonds and that improved vibrational coupling of the two sides of the interface results in higher interfacial thermal conductance. Van der Waals forces stimulate heat transfer at the interface.

Energy level engineering in ternary organic solar cells: Evaluating exciton dissociation at organic semiconductor interfaces

NASA Astrophysics Data System (ADS)

Feron, Krishna; Thameel, Mahir N.; Al-Mudhaffer, Mohammed F.; Zhou, Xiaojing; Belcher, Warwick J.; Fell, Christopher J.; Dastoor, Paul C.

2017-03-01

Electronic energy level engineering, with the aim to improve the power conversion efficiency in ternary organic solar cells, is a complex problem since multiple charge transfer steps and exciton dissociation driving forces must be considered. Here, we examine exciton dissociation in the ternary system poly(3-hexylthiophene): [6,6]-phenyl-C61-butyric acid methyl ester:2,4-bis[4-(N,N-diisobutylamino)-2,6-dihydroxyphenyl] squaraine (P3HT:PCBM:DIBSq). Even though the energy level diagram suggests that exciton dissociation at the P3HT:DIBSq interface should be efficient, electron paramagnetic resonance and external quantum efficiency measurements of planar devices show that this interface is not capable of generating separated charge carriers. Efficient exciton dissociation is still realised via energy transfer, which transports excitons from the P3HT:DIBSq interface to the DIBSq:PCBM interface, where separated charge carriers can be generated efficiently. This work demonstrates that energy level diagrams alone cannot be relied upon to predict the exciton dissociation and charge separation capability of an organic semiconductor interface and that energy transfer relaxes the energy level constraints for optimised multi-component organic solar cells.

Fluid-mechanic/thermal interaction of a molten material and a decomposing solid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Larson, D.W.; Lee, D.O.

1976-12-01

Bench-scale experiments of a molten material in contact with a decomposing solid were conducted to gain insight into the expected interaction of a hot, molten reactor core with a concrete base. The results indicate that either of two regimes can occur: violent agitation and splattering of the melt or a very quiescent settling of the melt when placed in contact with the solid. The two regimes appear to be governed by the interface temperature condition. A conduction heat transfer model predicts the critical interface temperature with reasonable accuracy. In addition, a film thermal resistance model correlates well with the datamore » in predicting the time for a solid skin to form on the molten material.« less

Intercalated water layers promote thermal dissipation at bio-nano interfaces.

PubMed

Wang, Yanlei; Qin, Zhao; Buehler, Markus J; Xu, Zhiping

2016-09-23

The increasing interest in developing nanodevices for biophysical and biomedical applications results in concerns about thermal management at interfaces between tissues and electronic devices. However, there is neither sufficient knowledge nor suitable tools for the characterization of thermal properties at interfaces between materials of contrasting mechanics, which are essential for design with reliability. Here we use computational simulations to quantify thermal transfer across the cell membrane-graphene interface. We find that the intercalated water displays a layered order below a critical value of ∼1 nm nanoconfinement, mediating the interfacial thermal coupling, and efficiently enhancing the thermal dissipation. We thereafter develop an analytical model to evaluate the critical value for power generation in graphene before significant heat is accumulated to disturb living tissues. These findings may provide a basis for the rational design of wearable and implantable nanodevices in biosensing and thermotherapic treatments where thermal dissipation and transport processes are crucial.

Representing Matrix Cracks Through Decomposition of the Deformation Gradient Tensor in Continuum Damage Mechanics Methods

NASA Technical Reports Server (NTRS)

Leone, Frank A., Jr.

2015-01-01

A method is presented to represent the large-deformation kinematics of intraply matrix cracks and delaminations in continuum damage mechanics (CDM) constitutive material models. The method involves the additive decomposition of the deformation gradient tensor into 'crack' and 'bulk material' components. The response of the intact bulk material is represented by a reduced deformation gradient tensor, and the opening of an embedded cohesive interface is represented by a normalized cohesive displacement-jump vector. The rotation of the embedded interface is tracked as the material deforms and as the crack opens. The distribution of the total local deformation between the bulk material and the cohesive interface components is determined by minimizing the difference between the cohesive stress and the bulk material stress projected onto the cohesive interface. The improvements to the accuracy of CDM models that incorporate the presented method over existing approaches are demonstrated for a single element subjected to simple shear deformation and for a finite element model of a unidirectional open-hole tension specimen. The material model is implemented as a VUMAT user subroutine for the Abaqus/Explicit finite element software. The presented deformation gradient decomposition method reduces the artificial load transfer across matrix cracks subjected to large shearing deformations, and avoids the spurious secondary failure modes that often occur in analyses based on conventional progressive damage models.

Standard electrode potential, Tafel equation, and the solvation thermodynamics.

PubMed

Matyushov, Dmitry V

2009-06-21

Equilibrium in the electronic subsystem across the solution-metal interface is considered to connect the standard electrode potential to the statistics of localized electronic states in solution. We argue that a correct derivation of the Nernst equation for the electrode potential requires a careful separation of the relevant time scales. An equation for the standard metal potential is derived linking it to the thermodynamics of solvation. The Anderson-Newns model for electronic delocalization between the solution and the electrode is combined with a bilinear model of solute-solvent coupling introducing nonlinear solvation into the theory of heterogeneous electron transfer. We therefore are capable of addressing the question of how nonlinear solvation affects electrochemical observables. The transfer coefficient of electrode kinetics is shown to be equal to the derivative of the free energy, or generalized force, required to shift the unoccupied electronic level in the bulk. The transfer coefficient thus directly quantifies the extent of nonlinear solvation of the redox couple. The current model allows the transfer coefficient to deviate from the value of 0.5 of the linear solvation models at zero electrode overpotential. The electrode current curves become asymmetric in respect to the change in the sign of the electrode overpotential.

Nanoscale charge transfer and diffusion at the MoS2/SiO2 interface by atomic force microscopy: contact injection versus triboelectrification.

PubMed

Xu, Rui; Ye, Shili; Xu, Kunqi; Lei, Le; Hussain, Sabir; Zheng, Zhiyue; Pang, Fei; Xing, Shuya; Liu, Xinmeng; Ji, Wei; Cheng, Zhihai

2018-08-31

Understanding the process of charge generation, transfer, and diffusion between two-dimensional (2D) materials and their supporting substrates is very important for potential applications of 2D materials. Compared with the systematic studies of triboelectric charging in a bulk sample, a fundamental understanding of the triboelectrification of the 2D material/insulator system is rather limited. Here, the charge transfer and diffusion of both the SiO 2 surface and MoS 2 /SiO 2 interface through contact electrification and frictional electrification are investigated systematically in situ by scanning Kelvin probe microscopy and dual-harmonic electrostatic force microscopy. Different from the simple static charge transfer between SiO 2 and the PtSi alloy atomic force microscope (AFM) tip, the charge transfer between the tip and the MoS 2 /SiO 2 system is complicated. Triboelectric charges, generated by contact or frictional electrification with the AFM tip, are trapped at the MoS 2 /SiO 2 interface and act as floating gates. The local charge discharge processes can be obtained by monitoring the surface potential. The charge decay time (τ) of the MoS 2 /SiO 2 interface is one (or two) orders of magnitude larger than the decay time τ of the SiO 2 surface. This work facilitates an understanding of the triboelectric and de-electrification of the interface between 2D materials and substrates. In addition to the charge transfer and diffusion, we demonstrate the nanopatterns of surface and interfacial charges, which have great potential for the application of self-assembly of charged nanostructures.

Hydrodynamically induced fluid transfer and non-convective double-diffusion in microgravity sliding solvent diffusion cells

NASA Technical Reports Server (NTRS)

Pollmann, Konrad W.; Stodieck, Louis S.; Luttges, Marvin W.

1994-01-01

Microgravity can provide a diffusion-dominated environment for double-diffusion and diffusion-reaction experiments otherwise disrupted by buoyant convection or sedimentation. In sliding solvent diffusion cells, a diffusion interface between two liquid columns is achieved by aligning two offset sliding wells. Fluid in contact with the sliding lid of the cavities is subjected to an applied shear stress. The momentum change by the start/stop action of the well creates an additional hydrodynamical force. In microgravity, these viscous and inertial forces are sufficiently large to deform the diffusion interface and induce hydrodynamic transfer between the wells. A series of KC-135 parabolic flight experiments were conducted to characterize these effects and establish baseline data for microgravity diffusion experiments. Flow visualizations show the diffusion interface to be deformed in a sinusoidal fashion following well alignment. After the wells were separated again in a second sliding movement, the total induced liquid transfer was determined and normalized by the well aspect ratio. The normalized transfer decreased linearly with Reynolds number from 3.3 to 4.0% (w/v) for Re = 0.4 (Stokes flow) to a minimum of 1.0% for Re = 23 to 30. Reynolds numbers that provide minimum induced transfers are characterized by an interface that is highly deformed and unsuitable for diffusion measurements. Flat diffusion interfaces acceptable for diffusion measurements are obtained with Reynolds numbers on the order of 7 to 10. Microgravity experiments aboard a sounding rocket flight verified counterdiffusion of different solutes to be diffusion dominated. Ground control experiments showed enhanced mixing by double-diffusive convection. Careful selection of experimental parameters improves initial conditions and minimizes induced transfer rates.

Wind driven vertical transport in a vegetated, wetland water column with air-water gas exchange

NASA Astrophysics Data System (ADS)

Poindexter, C.; Variano, E. A.

2010-12-01

Flow around arrays of cylinders at low and intermediate Reynolds numbers has been studied numerically, analytically and experimentally. Early results demonstrated that at flow around randomly oriented cylinders exhibits reduced turbulent length scales and reduced diffusivity when compared to similarly forced, unimpeded flows (Nepf 1999). While horizontal dispersion in flows through cylinder arrays has received considerable research attention, the case of vertical dispersion of reactive constituents has not. This case is relevant to the vertical transfer of dissolved gases in wetlands with emergent vegetation. We present results showing that the presence of vegetation can significantly enhance vertical transport, including gas transfer across the air-water interface. Specifically, we study a wind-sheared air-water interface in which randomly arrayed cylinders represent emergent vegetation. Wind is one of several processes that may govern physical dispersion of dissolved gases in wetlands. Wind represents the dominant force for gas transfer across the air-water interface in the ocean. Empirical relationships between wind and the gas transfer coefficient, k, have been used to estimate spatial variability of CO2 exchange across the worlds’ oceans. Because wetlands with emergent vegetation are different from oceans, different model of wind effects is needed. We investigated the vertical transport of dissolved oxygen in a scaled wetland model built inside a laboratory tank equipped with an open-ended wind tunnel. Plastic tubing immersed in water to a depth of approximately 40 cm represented emergent vegetation of cylindrical form such as hard-stem bulrush (Schoenoplectus acutus). After partially removing the oxygen from the tank water via reaction with sodium sulfite, we used an optical probe to measure dissolved oxygen at mid-depth as the tank water re-equilibrated with the air above. We used dissolved oxygen time-series for a range of mean wind speeds to estimate the gas transfer coefficient, k, for both a vegetated condition and a control condition (no cylinders). The presence of cylinders in the tank substantially increased the rate of the gas transfer. For the highest wind speed, the gas transfer coefficient was several times higher when cylinders were present compared to when they were not. The gas transfer coefficient for the vegetated condition also proved sensitive to wind speed, increasing markedly with increasing mean wind speeds. Profiles of dissolved oxygen revealed well-mixed conditions in the bulk water column following prolonged air-flow above the water surface, suggesting application of the thin-film model is appropriate. The enhanced gas exchange observed might be explained by increased turbulent kinetic energy within the water column and the anisotropy of the cylinder array, which constrains horizontal motions more than vertical motions. Improved understanding of gas exchange in vegetated water columns may be of particularly use to investigations of carbon fluxes and soil accretion in wetlands. Reference: Nepf, H. (1999), Drag, turbulence, and diffusion in flow through emergent vegetation, Water Resour. Res., 35(2), 479-489.

Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles

DOE PAGES

Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; ...

2016-09-12

Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here wemore » carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.« less

Andreev reflections and the quantum physics of black holes

NASA Astrophysics Data System (ADS)

Manikandan, Sreenath K.; Jordan, Andrew N.

2017-12-01

We establish an analogy between superconductor-metal interfaces and the quantum physics of a black hole, using the proximity effect. We show that the metal-superconductor interface can be thought of as an event horizon and Andreev reflection from the interface is analogous to the Hawking radiation in black holes. We describe quantum information transfer in Andreev reflection with a final state projection model similar to the Horowitz-Maldacena model for black hole evaporation. We also propose the Andreev reflection analogue of Hayden and Preskill's description of a black hole final state, where the black hole is described as an information mirror. The analogy between crossed Andreev reflections and Einstein-Rosen bridges is discussed: our proposal gives a precise mechanism for the apparent loss of quantum information in a black hole by the process of nonlocal Andreev reflection, transferring the quantum information through a wormhole and into another universe. Given these established connections, we conjecture that the final quantum state of a black hole is exactly the same as the ground state wave function of the superconductor/superfluid in the Bardeen-Cooper-Schrieffer (BCS) theory of superconductivity; in particular, the infalling matter and the infalling Hawking quanta, described in the Horowitz-Maldacena model, forms a Cooper pairlike singlet state inside the black hole. A black hole evaporating and shrinking in size can be thought of as the analogue of Andreev reflection by a hole where the superconductor loses a Cooper pair. Our model does not suffer from the black hole information problem since Andreev reflection is unitary. We also relate the thermodynamic properties of a black hole to that of a superconductor, and propose an experiment which can demonstrate the negative specific heat feature of black holes in a growing/evaporating condensate.

Analysis of high-speed growth of silicon sheet in inclined-meniscus configuration

NASA Technical Reports Server (NTRS)

Thomas, P. D.; Brown, R. A.

1985-01-01

The study of high speed growth of silicon sheet in inclined-meniscus configurations is discussed. It was concluded that the maximum growth rates in vertical and inclined growth are set by thermal-capillary limits. Also, the melt/crystal interface was determined to be flat. And, vertical growth is qualitatively modelled by one dimensional heat transfer.

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

NASA Astrophysics Data System (ADS)

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.

Heat transfer analysis of the Bridgman-Stockbarger configuration for crystal growth. Part 1: Analytical treatment of the axial temperature distribution

NASA Technical Reports Server (NTRS)

Jasinski, T. J.; Rohsenow, W. M.; Witt, A. F.

1982-01-01

All first order effects on the axial temperature distribution in a solidifying charge in a Bridgman-Stockbarger configuration for crystal growth are analyzed on the basis of a one dimensional model whose validity can be verified through comparison with published finite difference ana;uses of two dimensional models. The model presented includes an insulated region between axially aligned heat pipes and considers the effects of charge diameter, charge motion, thickness, and thermal conductivity of a confining crucible, thermal conductivity change at the crystal-melt interface, generation of latent heat at the interface, and finite charge length. Results are primarily given in analytical form and can be used without recourse to computer work for both improve furnace design and optimization of growth conditions in a given thermal configuration.

Designing high efficiency organic photovoltaics by controlling the ordering at the donor-acceptor interface

NASA Astrophysics Data System (ADS)

Mohite, Aditya; Nie, Wanyi; Gupta, Gautam; Crone, Brian; Kuo, Chenyu; Tsai, Hsinhan; Smith, Darryl; Ruden, Paul; Liu, Feilong; Wang, Hsing-Lin; Tretiak, Sergei

2014-03-01

The overall power conversion efficiency in an organic solar cell depends on the balance between the rates of exciton dissociation, recombination and separation at the donor acceptor interface. Inability to design, control and engineer these interfaces remains a key bottleneck in their widespread use for the next generation organic electronic devices. Here, we show that we can control the ordering at the P3HT/C60 interface in bilayer device geometry by inserting a monolayer of oligothiophenes, which leads to a complete suppression in the exciplex (or charge transfer state) recombination. We observe that the photocurrent increases by 500%, which in turn results in an increase in the overall power conversion efficiency by an order of magnitude. Moreover, we find that the oligothiophene with an odd number of rings (ter and penta oligothiophene) exhibit a much higher increase in the photocurrent in comparison to the oligothiophene with an even number of rings (tetra oligothiphene). STM measurements reveal that the oligothiophene with odd and even number of rings differ in their ordering respectively, that has a big effect on the overall device performance. We also find that this ordering is highly dependent on the side functional groups in the oligothiophenes. The mechanism of photocurrent generation will be discussed and a simple transport model will be used to explain the change in the charge transfer and recombination rates and predict current-voltage curves.

Cation Valence Control in La0.7Sr0.3Co0.5Mn0.5O3 Thin Films and Bilayers

NASA Astrophysics Data System (ADS)

Kane, Alex; Chopdekar, Rajesh; Arenholz, Elke; Mehta, Apurva; Takamura, Yayoi

The unique interplay between spin, orbital, charge, and lattice degrees of freedom at interfaces in perovskite oxides makes them model systems to probe and exert magnetic control at the nanoscale. Previous work revealed exchange coupling in bilayers composed of a hard ferromagnetic (FM) La0.7Sr0.3CoO3 (LSCO) layer and a soft FM La0.7Sr0.3MnO3 (LSMO) layer, coincident with charge transfer across the LSCO/LSMO interface. An interfacial Co2+-rich LSCO layer produced a FM superexchange interaction with Mn4+ ions in the adjacent LSMO layer, mimicking the behavior of ordered Co2+/Mn4 + ions in the double perovskite La2CoMnO6. In an attempt to manipulate the extent of charge transfer in this system, La0.7Sr0.3Co0.5Mn0.5O3 (LSCMO)/LSMO and LSCMO/LSCO bilayers were deposited by pulsed laser deposition. Bulk magnetometry and soft x-ray magnetic spectroscopy were used to investigate the Mn/Co magnetic and electronic structures, comparing the surface/interface dominant effects vs. the film average. The LSCMO/LSMO bilayer enhanced the magnetically soft Co2+ population at the interface, while the LSCMO/LSCO bilayers strongly suppressed the Co2+ state in the LSCMO layer.

Programming interfacial energetic offsets and charge transfer in β-Pb 0.33V 2O 5/quantum-dot heterostructures: Tuning valence-band edges to overlap with midgap states

DOE PAGES

Pelcher, Kate E.; Milleville, Christopher C.; Wangoh, Linda; ...

2016-12-06

Here, semiconductor heterostructures for solar energy conversion interface light-harvesting semiconductor nanoparticles with wide-band-gap semiconductors that serve as charge acceptors. In such heterostructures, the kinetics of charge separation depend on the thermodynamic driving force, which is dictated by energetic offsets across the interface. A recently developed promising platform interfaces semiconductor quantum dots (QDs) with ternary vanadium oxides that have characteristic midgap states situated between the valence and conduction bands. In this work, we have prepared CdS/β-Pb 0.33V 2O 5 heterostructures by both linker-assisted assembly and surface precipitation and contrasted these materials with CdSe/β-Pb 0.33V 2O 5 heterostructures prepared by the samemore » methods. Increased valence-band (VB) edge onsets in X-ray photoelectron spectra for CdS/β-Pb 0.33V 2O 5 heterostructures relative to CdSe/β-Pb 0.33V 2O 5 heterostructures suggest a positive shift in the VB edge potential and, therefore, an increased driving force for the photoinduced transfer of holes to the midgap state of β-Pb 0.33V 2O 5. This approach facilitates a ca. 0.40 eV decrease in the thermodynamic barrier for hole injection from the VB edge of QDs suggesting an important design parameter. Transient absorption spectroscopy experiments provide direct evidence of hole transfer from photoexcited CdS QDs to the midgap states of β-Pb 0.33V 2O 5 NWs, along with electron transfer into the conduction band of the β-Pb 0.33V 2O 5 NWs. Hole transfer is substantially faster and occurs at <1-ps time scales, whereas completion of electron transfer requires 5—30 ps depending on the nature of the interface. The differentiated time scales of electron and hole transfer, which are furthermore tunable as a function of the mode of attachment of QDs to NWs, provide a vital design tool for designing architectures for solar energy conversion. More generally, the approach developed here suggests that interfacing semiconductor QDs with transition-metal oxide NWs exhibiting intercalative midgap states yields a versatile platform wherein the thermodynamics and kinetics of charge transfer can be systematically modulated to improve the efficiency of charge separation across interfaces.« less

Programming interfacial energetic offsets and charge transfer in β-Pb 0.33V 2O 5/quantum-dot heterostructures: Tuning valence-band edges to overlap with midgap states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pelcher, Kate E.; Milleville, Christopher C.; Wangoh, Linda

Here, semiconductor heterostructures for solar energy conversion interface light-harvesting semiconductor nanoparticles with wide-band-gap semiconductors that serve as charge acceptors. In such heterostructures, the kinetics of charge separation depend on the thermodynamic driving force, which is dictated by energetic offsets across the interface. A recently developed promising platform interfaces semiconductor quantum dots (QDs) with ternary vanadium oxides that have characteristic midgap states situated between the valence and conduction bands. In this work, we have prepared CdS/β-Pb 0.33V 2O 5 heterostructures by both linker-assisted assembly and surface precipitation and contrasted these materials with CdSe/β-Pb 0.33V 2O 5 heterostructures prepared by the samemore » methods. Increased valence-band (VB) edge onsets in X-ray photoelectron spectra for CdS/β-Pb 0.33V 2O 5 heterostructures relative to CdSe/β-Pb 0.33V 2O 5 heterostructures suggest a positive shift in the VB edge potential and, therefore, an increased driving force for the photoinduced transfer of holes to the midgap state of β-Pb 0.33V 2O 5. This approach facilitates a ca. 0.40 eV decrease in the thermodynamic barrier for hole injection from the VB edge of QDs suggesting an important design parameter. Transient absorption spectroscopy experiments provide direct evidence of hole transfer from photoexcited CdS QDs to the midgap states of β-Pb 0.33V 2O 5 NWs, along with electron transfer into the conduction band of the β-Pb 0.33V 2O 5 NWs. Hole transfer is substantially faster and occurs at <1-ps time scales, whereas completion of electron transfer requires 5—30 ps depending on the nature of the interface. The differentiated time scales of electron and hole transfer, which are furthermore tunable as a function of the mode of attachment of QDs to NWs, provide a vital design tool for designing architectures for solar energy conversion. More generally, the approach developed here suggests that interfacing semiconductor QDs with transition-metal oxide NWs exhibiting intercalative midgap states yields a versatile platform wherein the thermodynamics and kinetics of charge transfer can be systematically modulated to improve the efficiency of charge separation across interfaces.« less

Interface Schottky barrier engineering via strain in metal-semiconductor composites

NASA Astrophysics Data System (ADS)

Ma, Xiangchao; Dai, Ying; Yu, Lin; Huang, Baibiao

2016-01-01

The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining the performance of metal-semiconductor heterostructures in a variety of applications. Therefore, artificially controlling the interface SBH is of great importance for their industrial applications. As a model system, the Au/TiO2 (001) heterostructure is studied using first-principles calculations and the tight-binding method in the present study. Our investigation demonstrates that strain can be an effective way to decrease the interface SBH and that the n-type SBH can be more effectively decreased than the p-type SBH. Astonishingly, strain affects the interface SBH mainly by changing the intrinsic properties of Au and TiO2, whereas the interfacial potential alignment is almost independent of strain due to two opposite effects, which are induced by strain at the interfacial region. These observed trends can be understood on the basis of the general free-electron gas model of typical metals, the tight-binding theory and the crystal-field theory, which suggest that similar trends may be generalized for many other metal-semiconductor heterostructures. Given the commonness and tunability of strain in typical heterostructures, we anticipate that the tunability of the interface SBH with strain described here can provide an alternative effective way for realizing more efficient applications of relevant heterostructures.The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining the performance of metal-semiconductor heterostructures in a variety of applications. Therefore, artificially controlling the interface SBH is of great importance for their industrial applications. As a model system, the Au/TiO2 (001) heterostructure is studied using first-principles calculations and the tight-binding method in the present study. Our investigation demonstrates that strain can be an effective way to decrease the interface SBH and that the n-type SBH can be more effectively decreased than the p-type SBH. Astonishingly, strain affects the interface SBH mainly by changing the intrinsic properties of Au and TiO2, whereas the interfacial potential alignment is almost independent of strain due to two opposite effects, which are induced by strain at the interfacial region. These observed trends can be understood on the basis of the general free-electron gas model of typical metals, the tight-binding theory and the crystal-field theory, which suggest that similar trends may be generalized for many other metal-semiconductor heterostructures. Given the commonness and tunability of strain in typical heterostructures, we anticipate that the tunability of the interface SBH with strain described here can provide an alternative effective way for realizing more efficient applications of relevant heterostructures. Electronic supplementary information (ESI) available: The changes of Au 5d DOS, valence bands of TiO2, the interfacial bond length and interfacial energy with strain, and the local DOS results for the change of SBH with strain. See DOI: 10.1039/c5nr05583k

Synthesis of Stable Interfaces on SnO2 Surfaces for Charge-Transfer Applications

NASA Astrophysics Data System (ADS)

Benson, Michelle C.

The commercial market for solar harvesting devices as an alternative energy source requires them to be both low-cost and efficient to replace or reduce the dependence on fossil fuel burning. Over the last few decades there has been promising efforts towards improving solar devices by using abundant and non-toxic metal oxide nanomaterials. One particular metal oxide of interest has been SnO2 due to its high electron mobility, wide-band gap, and aqueous stability. However SnO2 based solar cells have yet to reach efficiency values of other metal oxides, like TiO2. The advancement of SnO2 based devices is dependent on many factors, including improved methods of surface functionalization that can yield stable interfaces. This work explores the use of a versatile functionalization method through the use of the Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) reaction. The CuAAC reaction is capable of producing electrochemically, photochemically, and electrocatalytically active surfaces on a variety of SnO2 materials. The resulting charge-transfer characteristics were investigated as well as an emphasis on understanding the stability of the resulting molecular linkage. We determined the CuAAC reaction is able to proceed through both azide-modified and alkyne-modified surfaces. The resulting charge-transfer properties showed that the molecular tether was capable of supporting charge separation at the interface. We also investigated the enhancement of electron injection upon the introduction of an ultra-thin ZrO2 coating on SnO2. Several complexes were used to fully understand the charge-transfer capabilities, including model systems of ferrocene and a ruthenium coordination complex, a ruthenium mononuclear water oxidation catalyst, and a commercial ruthenium based dye.

Polarimetric signatures of a coniferous forest canopy based on vector radiative transfer theory

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.; Amar, F.; Mougin, E.; Lopes, A.; Beaudoin, A.

1992-01-01

Complete polarization signatures of a coniferous forest canopy are studied by the iterative solution of the vector radiative transfer equations up to the second order. The forest canopy constituents (leaves, branches, stems, and trunk) are embedded in a multi-layered medium over a rough interface. The branches, stems and trunk scatterers are modeled as finite randomly oriented cylinders. The leaves are modeled as randomly oriented needles. For a plane wave exciting the canopy, the average Mueller matrix is formulated in terms of the iterative solution of the radiative transfer solution and used to determine the linearly polarized backscattering coefficients, the co-polarized and cross-polarized power returns, and the phase difference statistics. Numerical results are presented to investigate the effect of transmitting and receiving antenna configurations on the polarimetric signature of a pine forest. Comparison is made with measurements.

Uncovering a new quasi-2D CuO2 plane between the YBa2Cu3O7 and CeO2 buffer layer of coated conductors

NASA Astrophysics Data System (ADS)

Li, Zhi-Xin; Cao, Jin-Jin; Gou, Xiao-Fan; Wang, Tian-Ge; Xue, Feng

2018-01-01

We report a discovery of the quasi-two-dimensional (quasi-2D) CuO2 plane between the superconductor YBa2Cu3O7 (YBCO) and CeO2 buffer layer (mostly used in the fabrication) of coated conductors through the atomistic computer simulations with the molecular dynamics (MD) and first-principle calculations. For an YBCO coated conductor with multilayer structures, the buffer layers deposited onto a substrate are mainly considered to transfer a strong biaxial texture from the substrate to the YBCO layer. To deeply understand the tuning mechanism of the texture transfer, exploring the complete atomic-level picture of the structure between the YBa2Cu3O7/CeO2 interfaces is firstly required. However, the related observation data have not been available due to some big challenges of experimental techniques. With the MD simulations, having tested the accuracy of the potential functions for the YBa2Cu3O7/CeO2 interface, we constructed a total of 54 possible atom stacking models of the interface and identified its most appropriate and stable structure according to the criterion of the interface adhesion energy and the coherent characterization. To further verify the stability of the identified structure, we performed the first-principle calculations to obtain the adhesion energy and developed the general knowledge of the interface structure. Finally, a coherent interface formed with a new built quasi-2D CuO2 plane that is structurally similar to the CuO2 plane inside bulk YBCO was determined.

User Interface Technology Transfer to NASA's Virtual Wind Tunnel System

NASA Technical Reports Server (NTRS)

vanDam, Andries

1998-01-01

Funded by NASA grants for four years, the Brown Computer Graphics Group has developed novel 3D user interfaces for desktop and immersive scientific visualization applications. This past grant period supported the design and development of a software library, the 3D Widget Library, which supports the construction and run-time management of 3D widgets. The 3D Widget Library is a mechanism for transferring user interface technology from the Brown Graphics Group to the Virtual Wind Tunnel system at NASA Ames as well as the public domain.

Macroscopic modeling for heat and water vapor transfer in dry snow by homogenization.

PubMed

Calonne, Neige; Geindreau, Christian; Flin, Frédéric

2014-11-26

Dry snow metamorphism, involved in several topics related to cryospheric sciences, is mainly linked to heat and water vapor transfers through snow including sublimation and deposition at the ice-pore interface. In this paper, the macroscopic equivalent modeling of heat and water vapor transfers through a snow layer was derived from the physics at the pore scale using the homogenization of multiple scale expansions. The microscopic phenomena under consideration are heat conduction, vapor diffusion, sublimation, and deposition. The obtained macroscopic equivalent model is described by two coupled transient diffusion equations including a source term arising from phase change at the pore scale. By dimensional analysis, it was shown that the influence of such source terms on the overall transfers can generally not be neglected, except typically under small temperature gradients. The precision and the robustness of the proposed macroscopic modeling were illustrated through 2D numerical simulations. Finally, the effective vapor diffusion tensor arising in the macroscopic modeling was computed on 3D images of snow. The self-consistent formula offers a good estimate of the effective diffusion coefficient with respect to the snow density, within an average relative error of 10%. Our results confirm recent work that the effective vapor diffusion is not enhanced in snow.

Acid-base chemistry of frustrated water at protein interfaces.

PubMed

Fernández, Ariel

2016-01-01

Water molecules at a protein interface are often frustrated in hydrogen-bonding opportunities due to subnanoscale confinement. As shown, this condition makes them behave as a general base that may titrate side-chain ammonium and guanidinium cations. Frustration-based chemistry is captured by a quantum mechanical treatment of proton transference and shown to remove same-charge uncompensated anticontacts at the interface found in the crystallographic record and in other spectroscopic information on the aqueous interface. Such observations are untenable within classical arguments, as hydronium is a stronger acid than ammonium or guanidinium. Frustration enables a directed Grotthuss mechanism for proton transference stabilizing same-charge anticontacts. © 2015 Federation of European Biochemical Societies.

The Mineral–Collagen Interface in Bone

PubMed Central

2015-01-01

The interface between collagen and the mineral reinforcement phase, carbonated hydroxyapatite (cAp), is essential for bone’s remarkable functionality as a biological composite material. The very small dimensions of the cAp phase and the disparate natures of the reinforcement and matrix are essential to the material’s performance but also complicate study of this interface. This article summarizes what is known about the cAp-collagen interface in bone and begins with descriptions of the matrix and reinforcement roles in composites, of the phases bounding the interface, of growth of cAp growing within the collagen matrix, and of the effect of intra- and extrafibrilar mineral on determinations of interfacial properties. Different observed interfacial interactions with cAp (collagen, water, non-collagenous proteins) are reviewed; experimental results on interface interactions during loading are reported as are their influence on macroscopic mechanical properties; conclusions of numerical modeling of interfacial interactions are also presented. The data suggest interfacial interlocking (bending of collagen molecules around cAp nanoplatelets) and water-mediated bonding between collagen and cAp are essential to load transfer. The review concludes with descriptions of areas where new research is needed to improve understanding of how the interface functions. PMID:25824581

Large-scale fault interactions at the termination of a subduction margin

NASA Astrophysics Data System (ADS)

Mouslopoulou, V.; Nicol, A., , Prof; Moreno, M.; Oncken, O.; Begg, J.; Kufner, S. K.

2017-12-01

Active subduction margins terminate against, and transfer their slip onto, plate-boundary transform faults. The manner in which plate motion is accommodated and partitioned across such kinematic transitions from thrust to strike-slip faulting over earthquake timescales, is poorly documented. The 2016 November 14th, Mw 7.8 Kaikoura Earthquake provides a rare snapshot of how seismic-slip may be accommodated at the tip of an active subduction margin. Analysis of uplift data collected using a range of techniques (field measurements, GPS, LiDAR) and published mapping coupled with 3D dislocation modelling indicates that earthquake-slip ruptured multiple faults with various orientations and slip mechanisms. Modelled and measured uplift patterns indicate that slip on the plate-interface was minor. Instead, a large offshore thrust fault, modelled to splay-off the plate-interface and to extend to the seafloor up to 15 km east of the South Island, appears to have released subduction-related strain and to have facilitated slip on numerous, strike-slip and oblique-slip faults on its hanging-wall. The Kaikoura earthquake suggests that these large splay-thrust faults provide a key mechanism in the transfer of plate motion at the termination of a subduction margin and represent an important seismic hazard.

A Combined Theoretical and Experimental Study of Dissociation of Charge Transfer States at the Donor-Acceptor Interface of Organic Solar Cells.

PubMed

Tscheuschner, Steffen; Bässler, Heinz; Huber, Katja; Köhler, Anna

2015-08-13

The observation that in efficient organic solar cells almost all electron-hole pairs generated at the donor-acceptor interface escape from their mutual coulomb potential remains to be a conceptual challenge. It has been argued that it is the excess energy dissipated in the course of electron or hole transfer at the interface that assists this escape process. The current work demonstrates that this concept is unnecessary to explain the field dependence of electron-hole dissociation. It is based upon the formalism developed by Arkhipov and co-workers as well as Baranovskii and co-workers. The key idea is that the binding energy of the dissociating "cold" charge-transfer state is reduced by delocalization of the hole along the polymer chain, quantified in terms of an "effective mass", as well as the fractional strength of dipoles existent at the interface in the dark. By covering a broad parameter space, we determine the conditions for efficient electron-hole dissociation. Spectroscopy of the charge-transfer state on bilayer solar cells as well as measurements of the field dependence of the dissociation yield over a broad temperature range support the theoretical predictions.

Automated model integration at source code level: An approach for implementing models into the NASA Land Information System

NASA Astrophysics Data System (ADS)

Wang, S.; Peters-Lidard, C. D.; Mocko, D. M.; Kumar, S.; Nearing, G. S.; Arsenault, K. R.; Geiger, J. V.

2014-12-01

Model integration bridges the data flow between modeling frameworks and models. However, models usually do not fit directly into a particular modeling environment, if not designed for it. An example includes implementing different types of models into the NASA Land Information System (LIS), a software framework for land-surface modeling and data assimilation. Model implementation requires scientific knowledge and software expertise and may take a developer months to learn LIS and model software structure. Debugging and testing of the model implementation is also time-consuming due to not fully understanding LIS or the model. This time spent is costly for research and operational projects. To address this issue, an approach has been developed to automate model integration into LIS. With this in mind, a general model interface was designed to retrieve forcing inputs, parameters, and state variables needed by the model and to provide as state variables and outputs to LIS. Every model can be wrapped to comply with the interface, usually with a FORTRAN 90 subroutine. Development efforts need only knowledge of the model and basic programming skills. With such wrappers, the logic is the same for implementing all models. Code templates defined for this general model interface could be re-used with any specific model. Therefore, the model implementation can be done automatically. An automated model implementation toolkit was developed with Microsoft Excel and its built-in VBA language. It allows model specifications in three worksheets and contains FORTRAN 90 code templates in VBA programs. According to the model specification, the toolkit generates data structures and procedures within FORTRAN modules and subroutines, which transfer data between LIS and the model wrapper. Model implementation is standardized, and about 80 - 90% of the development load is reduced. In this presentation, the automated model implementation approach is described along with LIS programming interfaces, the general model interface and five case studies, including a regression model, Noah-MP, FASST, SAC-HTET/SNOW-17, and FLake. These different models vary in complexity with software structure. Also, we will describe how these complexities were overcome through using this approach and results of model benchmarks within LIS.

Air sparging: Air-water mass transfer coefficients

NASA Astrophysics Data System (ADS)

Braida, Washington J.; Ong, Say Kee

1998-12-01

Experiments investigating the mass transfer of several dissolved volatile organic compounds (VOCs) across the air-water interface were conducted using a single-air- channel air-sparging system. Three different porous media were used in the study. Air velocities ranged from 0.2 cm s-1 to 2.5 cm s-1. The tortuosity factor for each porous medium and the air-water mass transfer coefficients were estimated by fitting experimental data to a one-dimensional diffusion model. The estimated mass transfer coefficients KG ranged from 1.79 × 10-3 cm min-1 to 3.85 × 10-2 cm min-1. The estimated lumped gas phase mass transfer coefficients KGa were found to be directly related to the air diffusivity of the VOC, air velocity, and particle size, and inversely related to the Henry's law constant of the VOCs. Of the four parameters investigated, the parameter that controlled or had a dominant effect on the lumped gas phase mass transfer coefficient was the air diffusivity of the VOC. Two empirical models were developed by correlating the Damkohler and the modified air phase Sherwood numbers with the air phase Peclet number, Henry's law constant, and the reduced mean particle size of porous media. The correlation developed in this study may be used to obtain better predictions of mass transfer fluxes for field conditions.

Analysis of Condensation Heat Transfer Performance in Curved Triangle Microchannels Based on the Volume of Fluid Method

NASA Astrophysics Data System (ADS)

Lei, Yuchuan; Chen, Zhenqian; Shi, Juan

2017-12-01

Numerical simulations of condensation heat transfer of R134a in curved triangle microchannels with various curvatures are proposed. The model is established on the volume of fluid (VOF) approach and user-defined routines which including mass transfer at the vapor-liquid interface and latent heat. Microgravity operating condition is assumed in order to highlight the surface tension. The predictive accuracy of the model is assessed by comparing the simulated results with available correlations in the literature. Both an increased mass flux and the decreased hydraulic diameter could bring better heat transfer performance. No obvious effect of the wall heat flux is observed in condensation heat transfer coefficient. Changes in geometry and surface tension lead to a reduction of the condensate film thickness at the sides of the channel and accumulation of the condensate film at the corners of the channel. Better heat transfer performance is obtained in the curved triangle microchannels over the straight ones, and the performance could be further improved in curved triangle microchannels with larger curvatures. The minimum film thickness where most of the heat transfer process takes place exists near the corners and moves toward the corners in curved triangle microchannels with larger curvatures.

A Wireless Interface for Replacing the Cables in Bridge-Sensor Applications

PubMed Central

Pavlin, Marko; Novak, Franc

2012-01-01

This paper presents a solution in which a wireless interface is employed to replace the cables in bridge-sensor measurement applications. The most noticeable feature of the presented approach is the fact that the wireless interface simply replaces the cables without any additional hardware modification to the existing system. In this approach, the concept of reciprocal topology is employed, where the transmitter side acquires signals with its own transfer function and the receiver side reconstructs them with the transfer function reciprocal to the transmitter transfer function. In this paper the principle of data acquisition and reconstruction is described together with the implementation details of the signal transfer from the sensor to the signal-monitoring equipment. The wireless data communication was investigated and proprietary data-reduction methods were developed. The proposed methods and algorithms were implemented using two different wireless technologies. The performance was evaluated with a dedicated data-acquisition system and finally, the test results were analyzed. The two different sets of results indicated the high level of amplitude and the temporal accuracy of the wirelessly transferred sensor signals. PMID:23112585

Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects

PubMed Central

He, Chao-Ni; Huang, Wei-Qing; Xu, Liang; Yang, Yin-Cai; Zhou, Bing-Xin; Huang, Gui-Fang; Peng, P.; Liu, Wu-Ming

2016-01-01

The enhanced photocatalytic performance of doped graphene (GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the dopant effects, we investigate the electronic structures and optical properties of doped GR/Ag3PO4 nanocomposites using the first-principles calculations, demonstrating that the band gap, near-gap electronic structure and interface charge transfer of the doped GR/Ag3PO4(100) composite can be tuned by the dopants. Interestingly, the doping atom and C atoms bonded to dopant become active sites for photocatalysis because they are positively or negatively charged due to the charge redistribution caused by interaction. The dopants can enhance the visible light absorption and photoinduced electron transfer. We propose that the N atom may be one of the most appropriate dopants for the GR/Ag3PO4 photocatalyst. This work can rationalize the available experimental results about N-doped GR-semiconductor composites, and enriches our understanding on the dopant effects in the doped GR-based composites for developing high-performance photocatalysts. PMID:26923338

Optical mass memory system (AMM-13). AMM/DBMS interface control document

NASA Technical Reports Server (NTRS)

Bailey, G. A.

1980-01-01

The baseline for external interfaces of a 10 to the 13th power bit, optical archival mass memory system (AMM-13) is established. The types of interfaces addressed include data transfer; AMM-13, Data Base Management System, NASA End-to-End Data System computer interconnect; data/control input and output interfaces; test input data source; file management; and facilities interface.

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

PubMed

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

2018-03-28

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

Advances in modelling of biomimetic fluid flow at different scales

PubMed Central

2011-01-01

The biomimetic flow at different scales has been discussed at length. The need of looking into the biological surfaces and morphologies and both geometrical and physical similarities to imitate the technological products and processes has been emphasized. The complex fluid flow and heat transfer problems, the fluid-interface and the physics involved at multiscale and macro-, meso-, micro- and nano-scales have been discussed. The flow and heat transfer simulation is done by various CFD solvers including Navier-Stokes and energy equations, lattice Boltzmann method and molecular dynamics method. Combined continuum-molecular dynamics method is also reviewed. PMID:21711847

Electronic structure at transition metal phthalocyanine-transition metal oxide interfaces: Cobalt phthalocyanine on epitaxial MnO films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glaser, Mathias; Peisert, Heiko, E-mail: heiko.peisert@uni-tuebingen.de; Adler, Hilmar

2015-03-14

The electronic structure of the interface between cobalt phthalocyanine (CoPc) and epitaxially grown manganese oxide (MnO) thin films is studied by means of photoemission (PES) and X-ray absorption spectroscopy (XAS). Our results reveal a flat-lying adsorption geometry of the molecules on the oxide surface which allows a maximal interaction between the π-system and the substrate. A charge transfer from MnO, in particular, to the central metal atom of CoPc is observed by both PES and XAS. The change of the shape of N-K XAS spectra at the interface points, however, to the involvement of the Pc macrocycle in the chargemore » transfer process. As a consequence of the charge transfer, energetic shifts of MnO related core levels were observed, which are discussed in terms of a Fermi level shift in the semiconducting MnO films due to interface charge redistribution.« less

Ultra-high efficiency moving wire combustion interface for on-line coupling of HPLC

PubMed Central

Thomas, Avi T.; Ognibene, Ted; Daley, Paul; Turteltaub, Ken; Radousky, Harry; Bench, Graham

2011-01-01

We describe a 100% efficient moving-wire interface for on-line coupling of high performance liquid chromatography which transmits 100% of carbon in non-volatile analytes to a CO2 gas accepting ion source. This interface accepts a flow of analyte in solvent, evaporates the solvent, combusts the remaining analyte, and directs the combustion products to the instrument of choice. Effluent is transferred to a periodically indented wire by a coherent jet to increase efficiency and maintain peak resolution. The combustion oven is plumbed such that gaseous combustion products are completely directed to an exit capillary, avoiding the loss of combustion products to the atmosphere. This system achieves the near complete transfer of analyte at HPLC flow rates up to 125 μL/min at a wire speed of 6 cm/s. This represents a 30x efficiency increase and 8x maximum wire loading compared to the spray transfer technique used in earlier moving wire interfaces. PMID:22004428

Large-scale parallel lattice Boltzmann-cellular automaton model of two-dimensional dendritic growth

NASA Astrophysics Data System (ADS)

Jelinek, Bohumir; Eshraghi, Mohsen; Felicelli, Sergio; Peters, John F.

2014-03-01

An extremely scalable lattice Boltzmann (LB)-cellular automaton (CA) model for simulations of two-dimensional (2D) dendritic solidification under forced convection is presented. The model incorporates effects of phase change, solute diffusion, melt convection, and heat transport. The LB model represents the diffusion, convection, and heat transfer phenomena. The dendrite growth is driven by a difference between actual and equilibrium liquid composition at the solid-liquid interface. The CA technique is deployed to track the new interface cells. The computer program was parallelized using the Message Passing Interface (MPI) technique. Parallel scaling of the algorithm was studied and major scalability bottlenecks were identified. Efficiency loss attributable to the high memory bandwidth requirement of the algorithm was observed when using multiple cores per processor. Parallel writing of the output variables of interest was implemented in the binary Hierarchical Data Format 5 (HDF5) to improve the output performance, and to simplify visualization. Calculations were carried out in single precision arithmetic without significant loss in accuracy, resulting in 50% reduction of memory and computational time requirements. The presented solidification model shows a very good scalability up to centimeter size domains, including more than ten million of dendrites. Catalogue identifier: AEQZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQZ_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, UK Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 29,767 No. of bytes in distributed program, including test data, etc.: 3131,367 Distribution format: tar.gz Programming language: Fortran 90. Computer: Linux PC and clusters. Operating system: Linux. Has the code been vectorized or parallelized?: Yes. Program is parallelized using MPI. Number of processors used: 1-50,000 RAM: Memory requirements depend on the grid size Classification: 6.5, 7.7. External routines: MPI (http://www.mcs.anl.gov/research/projects/mpi/), HDF5 (http://www.hdfgroup.org/HDF5/) Nature of problem: Dendritic growth in undercooled Al-3 wt% Cu alloy melt under forced convection. Solution method: The lattice Boltzmann model solves the diffusion, convection, and heat transfer phenomena. The cellular automaton technique is deployed to track the solid/liquid interface. Restrictions: Heat transfer is calculated uncoupled from the fluid flow. Thermal diffusivity is constant. Unusual features: Novel technique, utilizing periodic duplication of a pre-grown “incubation” domain, is applied for the scaleup test. Running time: Running time varies from minutes to days depending on the domain size and number of computational cores.

Thermal modeling of head disk interface system in heat assisted magnetic recording

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vemuri, Sesha Hari; Seung Chung, Pil; Jhon, Myung S., E-mail: mj3a@andrew.cmu.edu

2014-05-07

A thorough understanding of the temperature profiles introduced by the heat assisted magnetic recording is required to maintain the hotspot at the desired location on the disk with minimal heat damage to other components. Here, we implement a transient mesoscale modeling methodology termed lattice Boltzmann method (LBM) for phonons (which are primary carriers of energy) in the thermal modeling of the head disk interface (HDI) components, namely, carbon overcoat (COC). The LBM can provide more accurate results compared to conventional Fourier methodology by capturing the nanoscale phenomena due to ballistic heat transfer. We examine the in-plane and out-of-plane heat transfermore » in the COC via analyzing the temperature profiles with a continuously focused and pulsed laser beam on a moving disk. Larger in-plane hotspot widening is observed in continuously focused laser beam compared to a pulsed laser. A pulsed laser surface develops steeper temperature gradients compared to continuous hotspot. Furthermore, out-of-plane heat transfer from the COC to the media is enhanced with a continuous laser beam then a pulsed laser, while the temperature takes around 140 fs to reach the bottom surface of the COC. Our study can lead to a realistic thermal model describing novel HDI material design criteria for the next generation of hard disk drives with ultra high recording densities.« less

Mechanism of vibrational energy dissipation of free OH groups at the air-water interface.

PubMed

Hsieh, Cho-Shuen; Campen, R Kramer; Okuno, Masanari; Backus, Ellen H G; Nagata, Yuki; Bonn, Mischa

2013-11-19

Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, a variety of technologies, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. In addition to interfacial molecular structure, knowledge of the rates and mechanisms of the relaxation of excess vibrational energy is indispensable to fully understand physical and chemical processes of water and aqueous solutions, such as chemical reaction rates and pathways, proton transfer, and hydrogen bond dynamics. Here we elucidate the rate and mechanism of vibrational energy dissipation of water molecules at the air-water interface using femtosecond two-color IR-pump/vibrational sum-frequency probe spectroscopy. Vibrational relaxation of nonhydrogen-bonded OH groups occurs at a subpicosecond timescale in a manner fundamentally different from hydrogen-bonded OH groups in bulk, through two competing mechanisms: intramolecular energy transfer and ultrafast reorientational motion that leads to free OH groups becoming hydrogen bonded. Both pathways effectively lead to the transfer of the excited vibrational modes from free to hydrogen-bonded OH groups, from which relaxation readily occurs. Of the overall relaxation rate of interfacial free OH groups at the air-H2O interface, two-thirds are accounted for by intramolecular energy transfer, whereas the remaining one-third is dominated by the reorientational motion. These findings not only shed light on vibrational energy dynamics of interfacial water, but also contribute to our understanding of the impact of structural and vibrational dynamics on the vibrational sum-frequency line shapes of aqueous interfaces.

Mechanism of vibrational energy dissipation of free OH groups at the air–water interface

PubMed Central

Hsieh, Cho-Shuen; Campen, R. Kramer; Okuno, Masanari; Backus, Ellen H. G.; Nagata, Yuki; Bonn, Mischa

2013-01-01

Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, a variety of technologies, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. In addition to interfacial molecular structure, knowledge of the rates and mechanisms of the relaxation of excess vibrational energy is indispensable to fully understand physical and chemical processes of water and aqueous solutions, such as chemical reaction rates and pathways, proton transfer, and hydrogen bond dynamics. Here we elucidate the rate and mechanism of vibrational energy dissipation of water molecules at the air–water interface using femtosecond two-color IR-pump/vibrational sum-frequency probe spectroscopy. Vibrational relaxation of nonhydrogen-bonded OH groups occurs at a subpicosecond timescale in a manner fundamentally different from hydrogen-bonded OH groups in bulk, through two competing mechanisms: intramolecular energy transfer and ultrafast reorientational motion that leads to free OH groups becoming hydrogen bonded. Both pathways effectively lead to the transfer of the excited vibrational modes from free to hydrogen-bonded OH groups, from which relaxation readily occurs. Of the overall relaxation rate of interfacial free OH groups at the air–H2O interface, two-thirds are accounted for by intramolecular energy transfer, whereas the remaining one-third is dominated by the reorientational motion. These findings not only shed light on vibrational energy dynamics of interfacial water, but also contribute to our understanding of the impact of structural and vibrational dynamics on the vibrational sum-frequency line shapes of aqueous interfaces. PMID:24191016

Traction-separation laws and stick-slip shear phenomenon of interfaces between cellulose nanocrystals

NASA Astrophysics Data System (ADS)

Sinko, Robert; Keten, Sinan

2015-05-01

Cellulose nanocrystals (CNCs) are one of nature's most abundant structural material building blocks and possess outstanding mechanical properties including a tensile modulus comparable to Kevlar. It remains challenging to upscale these properties in CNC neat films and nanocomposites due to the difficulty of characterizing interfacial bonding between CNCs that governs stress transfer under deformation. Here we present new analyses based on atomistic simulations of shear and tensile failure of the interfaces between Iβ CNCs, providing new insight into factors governing the mechanical behavior of hierarchical nanocellulose materials. We compare the two most relevant crystal interfaces and find that hydrogen bonded surfaces have greater tensile strength compared to the surfaces governed by weaker interactions. On the contrary, shearing simulations reveal that friction between the atomic interfaces depends not only on surface energy but also the energy landscape along the shear direction. While being a weaker interface, the intersheet plane exhibits greater energy barriers to shear. The molecular roughness of this interface, characterized by a greater energy barrier, exhibits stick-slip deformation behavior as opposed to a more continuous sliding and rebonding mechanism observed for the interfaces with hydrogen bonds. Analytical models to describe the energy landscapes are developed using energy scaling relations for van der Waals surfaces in combination with a modification of the Prandtl-Tomlinson model for atomic friction. Our simulations pave the way for tailoring hierarchical CNC materials by taking a similar approach to techniques employed for describing metals, where mechanical properties can be tuned through a deeper understanding of grain boundary physics and nanoscale interfaces.

Magnetic nanofluid flow and convective heat transfer in a porous cavity considering Brownian motion effects

NASA Astrophysics Data System (ADS)

Sheikholeslami, M.; Rokni, Houman B.

2018-01-01

In the present article, the improvement of nanofluid heat transfer inside a porous cavity by means of a non-equilibrium model in the existence of Lorentz forces has been investigated by employing control volume based finite element method. Nanofluid properties are estimated by means of Koo-Kleinstreuer-Li. The Darcy-Boussinesq approximation is utilized for the nanofluid flow. Roles of the solid-nanofluid interface heat transfer parameter (N h s ), Hartmann number (H a ), porosity (ɛ ), and Rayleigh number (R a ) were presented. Outputs demonstrate that the convective flow decreases with the rise of N h s , but it enhances with the rise of R a . Porosity has opposite relationship with the temperature gradient.

An investigation of interface transferring mechanism of surface-bonded fiber Bragg grating sensors

NASA Astrophysics Data System (ADS)

Wu, Rujun; Fu, Kunkun; Chen, Tian

2017-08-01

Surface-bonded fiber Bragg grating sensor has been widely used in measuring strain in materials. The existence of fiber Bragg grating sensor affects strain distribution of the host material, which may result in a decrease in strain measurement accuracy. To improve the measurement accuracy, a theoretical model of strain transfer from the host material to optical fiber was developed, incorporating the influence of the fiber Bragg grating sensor. Subsequently, theoretical predictions were validated by comparing with data from finite element analysis and the existing experiment [F. Ansari and Y. Libo, J. Eng. Mech. 124(4), 385-394 (1998)]. Finally, the effect of parameters of fiber Bragg grating sensors on the average strain transfer rate was discussed.

Long-Lived Charge Separation at Heterojunctions between Semiconducting Single-Walled Carbon Nanotubes and Perylene Diimide Electron Acceptors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Hyun Suk; Sisto, Thomas J.; Peurifoy, Samuel

Nonfullerene electron acceptors have facilitated a recent surge in the efficiencies of organic solar cells, although fundamental studies of the nature of exciton dissociation at interfaces with nonfullerene electron acceptors are still relatively sparse. Semiconducting single-walled carbon nanotubes (s-SWCNTs), unique one-dimensional electron donors with molecule-like absorption and highly mobile charges, provide a model system for studying interfacial exciton dissociation. Here, we investigate excited-state photodynamics at the heterojunction between (6,5) s-SWCNTs and two perylene diimide (PDI)-based electron acceptors. Each of the PDI-based acceptors, hPDI2-pyr-hPDI2 and Trip-hPDI2, is deposited onto (6,5) s-SWCNT films to form a heterojunction bilayer. Transient absorption measurements demonstratemore » that photoinduced hole/electron transfer occurs at the photoexcited bilayer interfaces, producing long-lived separated charges with lifetimes exceeding 1.0 us. Both exciton dissociation and charge recombination occur more slowly for the hPDI2-pyr-hPDI2 bilayer than for the Trip-hPDI2 bilayer. To explain such differences, we discuss the potential roles of the thermodynamic charge transfer driving force available at each interface and the different molecular structure and intermolecular interactions of PDI-based acceptors. As a result, detailed photophysical analysis of these model systems can develop the fundamental understanding of exciton dissociation between organic electron donors and nonfullerene acceptors, which has not been systematically studied.« less

Long-Lived Charge Separation at Heterojunctions between Semiconducting Single-Walled Carbon Nanotubes and Perylene Diimide Electron Acceptors

DOE PAGES

Kang, Hyun Suk; Sisto, Thomas J.; Peurifoy, Samuel; ...

2018-04-13

Nonfullerene electron acceptors have facilitated a recent surge in the efficiencies of organic solar cells, although fundamental studies of the nature of exciton dissociation at interfaces with nonfullerene electron acceptors are still relatively sparse. Semiconducting single-walled carbon nanotubes (s-SWCNTs), unique one-dimensional electron donors with molecule-like absorption and highly mobile charges, provide a model system for studying interfacial exciton dissociation. Here, we investigate excited-state photodynamics at the heterojunction between (6,5) s-SWCNTs and two perylene diimide (PDI)-based electron acceptors. Each of the PDI-based acceptors, hPDI2-pyr-hPDI2 and Trip-hPDI2, is deposited onto (6,5) s-SWCNT films to form a heterojunction bilayer. Transient absorption measurements demonstratemore » that photoinduced hole/electron transfer occurs at the photoexcited bilayer interfaces, producing long-lived separated charges with lifetimes exceeding 1.0 us. Both exciton dissociation and charge recombination occur more slowly for the hPDI2-pyr-hPDI2 bilayer than for the Trip-hPDI2 bilayer. To explain such differences, we discuss the potential roles of the thermodynamic charge transfer driving force available at each interface and the different molecular structure and intermolecular interactions of PDI-based acceptors. As a result, detailed photophysical analysis of these model systems can develop the fundamental understanding of exciton dissociation between organic electron donors and nonfullerene acceptors, which has not been systematically studied.« less

Nanomechanical modeling of interfaces of polyvinyl alcohol (PVA)/clay nanocomposite

NASA Astrophysics Data System (ADS)

Paliwal, Bhasker; Lawrimore, William B.; Chandler, Mei Q.; Horstemeyer, Mark F.

2017-05-01

We study interfacial debonding of several representative structures of polyvinyl alcohol (PVA)/pyrophillite-clay systems - both gallery-interface (polymer/clay interface in the interlayer region containing polymer between clay layers stacked parallel to each other) and matrix-interphase (polymer/clay interphase-region when individual clay layers are well separated and dispersed in the polymer matrix) - using molecular dynamics simulations, while explicitly accounting for shearing/sliding (i.e. Mode-II) deformation mode. Ten nanocomposite geometries (five 2-D periodic structures for tension and five 1-D periodic structures for shearing) were constructed to quantify the structure-property relations by varying the number density of polymer chains, length of polymer chains and model dimensions related to the interface deformation. The results were subsequently mapped into a cohesive traction-separation law, including evaluation of peak traction and work of separation that are used to characterise the interface load transfer for larger length scale micromechanical models. Results suggest that under a crack nucleation opening mode (i.e. Mode-I), the matrix-interphase exhibits noticeably greater strength and a greater work of separation compared to the gallery-interface; however, they were similar under the shearing/sliding mode of deformation. When compared to shearing/sliding, the tensile peak opening mode stresses were considerably greater but the displacement at the peak stress, the displacement at the final failure and the work of separation were considerably lower. Results also suggest that PVA/clay nanocomposites with higher degree of exfoliation compared with nanocomposites with higher clay-intercalation can potentially display higher strength under tension-dominated loading for a given clay volume fraction.

Charge transfer at organic-organic heterojunctions, and remote doping of a pentacene transistor

NASA Astrophysics Data System (ADS)

Zhao, Wei

Organic-organic heterojunctions (OOHs) are the fundamental building blocks of organic devices, such as organic light-emitting diodes, organic photovoltaic cells, and photo detectors. Transport of free electrons and holes, exciton formation, recombination or dissociation, and various other physical processes all take place in OOHs. Understanding the electronic structures of OOH is critical for studying device physics and further improving the performance of organic devices. This work focuses on the electronic structure, i.e., the energy level alignment, at OOHs, investigated by ultraviolet and inverse photoemission spectroscopy (UPS and IPES). The weak interaction that generally prevails at OOH interfaces leads to small interface dipoles of 0˜0.5eV. The experimental observations on the majority of OOHs studied can be semi-quantitatively predicted by the model derived from the induced density of interface states and charge neutrality level (IDIS/CNL). However, we also find that the electronic structure of interfaces between two small-band-gap semiconductors, e.g., using copper phthalocyanine (CuPc) as the donor and a tris(thieno)-hexaazatriphenylene derivative (THAP) as the acceptor, is strongly influenced by changes in the substrate work function. In these cases, the charge transfer that takes place at the interface is governed by thermodynamic equilibrium, dominating any subtle interaction due to IDIS/CNL. The impact of doping on the energy level alignment of OOHs is also studied. The charges donated by the dopant molecules transfer from the parent doped layer to the adjacent undoped layer, taking advantage of the molecular level offset, and are then spatially separated from the dopant molecules. Remote doping, based on this charge transfer mechanism, is demonstrated with the heterojunction formed between pentacene and N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1'bisphenyl-4,4'diazine (alpha-NPD) p-doped with tris[1,2-bis(trifluoromethyl) ethane-1,2-dithiolene] (Mo(tfd)3). A remotely doped pentacene transistor, based on this type of hetero-structure, exhibits increased conductivity, decreased activation energy for carrier hopping, and enhanced mobility, compared to an undoped transistor. Another featured improvement of the remotely doped transistor is that it can be reasonably switched off by placing an undoped interlayer in the structure. Our preliminary results show chemical doping technology can potentially benefit the organic thin film transistors.

Scaring Them into Learning!? Using a Snake Screen to Enhance the Knowledge Transfer Effectiveness of a Web Interface

ERIC Educational Resources Information Center

Kock, Ned; Chatelain-Jardón, Ruth; Carmona, Jesus

2009-01-01

It seems that surprise events have the potential to turn short-term memories into long-term memories, an unusual phenomenon that may have limited but interesting applications in learning tasks. This surprise-enhanced cognition phenomenon is theoretically modeled based on the notion that many human mental traits have evolved through natural…

Charge transfer process at the Ag/MPH/TiO2 interface by SERS: alignment of the Fermi level.

PubMed

Zhang, Xiaolei; Sui, Huimin; Wang, Xiaolei; Su, Hongyang; Cheng, Weina; Wang, Xu; Zhao, Bing

2016-11-02

A nanoscale metal-molecule-semiconductor assembly (Ag/4-mercaptophenol/TiO 2 ) has been fabricated over Au nanoparticle (NP) films as a model to study the interfacial charge transfer (CT) effects involved in Ag/MPH/TiO 2 . Due to the interaction between Au NPs and Ag NPs, some distinct differences occur in the SERS spectra. We also measured the SERS of Ag/MPH (4-mercaptophenol), Ag/MPH/TiO 2 , and Au/Ag/MPH/TiO 2 assemblies at excitation wavelengths of 477, 514, 532, 633, and 785 nm. We found that the changes in the CT process, caused by the introduction of TiO 2 and Au, can be reflected in SERS. Then in combination with other detection methods, we proposed a possible CT process involved in the Ag/MPH, Ag/MPH/TiO 2 , and Au/Ag/MPH/TiO 2 assemblies. A Pt/Ag/MPH/TiO 2 assembly was also constructed to verify our proposed CT mechanism. This work not only provides more details about CT between metal-molecule-semiconductor interfaces but also aids in constructing nanoscale models to study interfacial problems with the SERS technique.

Effect of drop size on the impact thermodynamics for supercooled large droplet in aircraft icing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Chen; Liu, Hong, E-mail: hongliu@sjtu.edu.cn

Supercooled large droplet (SLD), which can cause abnormal icing, is a well-known issue in aerospace engineering. Although efforts have been exerted to understand large droplet impact dynamics and the supercooled feature in the film/substrate interface, respectively, the thermodynamic effect during the SLD impact process has not received sufficient attention. This work conducts experimental studies to determine the effects of drop size on the thermodynamics for supercooled large droplet impingement. Through phenomenological reproduction, the rapid-freezing characteristics are observed in diameters of 400, 800, and 1300 μm. The experimental analysis provides information on the maximum spreading rate and the shrinkage rate ofmore » the drop, the supercooled diffusive rate, and the freezing time. A physical explanation of this unsteady heat transfer process is proposed theoretically, which indicates that the drop size is a critical factor influencing the supercooled heat exchange and effective heat transfer duration between the film/substrate interface. On the basis of the present experimental data and theoretical analysis, an impinging heating model is developed and applied to typical SLD cases. The model behaves as anticipated, which underlines the wide applicability to SLD icing problems in related fields.« less

Design of a CAN bus interface for photoelectric encoder in the spaceflight camera

NASA Astrophysics Data System (ADS)

Sun, Ying; Wan, Qiu-hua; She, Rong-hong; Zhao, Chang-hai; Jiang, Yong

2009-05-01

In order to make photoelectric encoder usable in a spaceflight camera which adopts CAN bus as the communication method, CAN bus interface of the photoelectric encoder is designed in this paper. CAN bus interface hardware circuit of photoelectric encoder consists of CAN bus controller SJA 1000, CAN bus transceiver TJA1050 and singlechip. CAN bus interface controlling software program is completed in C language. A ten-meter shield twisted pair line is used as the transmission medium in the spaceflight camera, and speed rate is 600kbps.The experiments show that: the photoelectric encoder with CAN bus interface which has the advantages of more reliability, real-time, transfer rate and transfer distance overcomes communication line's shortcomings of classical photoelectric encoder system. The system works well in automatic measuring and controlling system.

Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment.

PubMed

Long, Run; Prezhdo, Oleg V

2015-07-08

Hybrid organic/inorganic polymer/quantum dot (QD) solar cells are an attractive alternative to the traditional cells. The original, simple models postulate that one-dimensional polymers have continuous energy levels, while zero-dimensional QDs exhibit atom-like electronic structure. A realistic, atomistic viewpoint provides an alternative description. Electronic states in polymers are molecule-like: finite in size and discrete in energy. QDs are composed of many atoms and have high, bulk-like densities of states. We employ ab initio time-domain simulation to model the experimentally observed ultrafast photoinduced dynamics in a QD/polymer hybrid and show that an atomistic description is essential for understanding the time-resolved experimental data. Both electron and hole transfers across the interface exhibit subpicosecond time scales. The interfacial processes are fast due to strong electronic donor-acceptor, as evidenced by the densities of the photoexcited states which are delocalized between the donor and the acceptor. The nonadiabatic charge-phonon coupling is also strong, especially in the polymer, resulting in rapid energy losses. The electron transfer from the polymer is notably faster than the hole transfer from the QD, due to a significantly higher density of acceptor states. The stronger molecule-like electronic and charge-phonon coupling in the polymer rationalizes why the electron-hole recombination inside the polymer is several orders of magnitude faster than in the QD. As a result, experiments exhibit multiple transfer times for the long-lived hole inside the QD, ranging from subpicoseconds to nanoseconds. In contrast, transfer of the short-lived electron inside the polymer does not occur beyond the first picosecond. The energy lost by the hole on its transit into the polymer is accommodated by polymer's high-frequency vibrations. The energy lost by the electron injected into the QD is accommodated primarily by much lower-frequency collective and QD modes. The electron dynamics is exponential, whereas evolution of the injected hole through the low density manifold of states of the polymer is highly nonexponential. The time scale of the electron-hole recombination at the interface is intermediate between those in pristine polymer and QD and is closer to that in the polymer. The detailed atomistic insights into the photoinduced charge and energy dynamics at the polymer/QD interface provide valuable guidelines for optimization of solar light harvesting and photovoltaic efficiency in modern nanoscale materials.

Langmuir Films of Flexible Polymers Transferred to Aqueous/Liquid Crystal Interfaces Induce Uniform Azimuthal Alignment of the Liquid Crystal

PubMed Central

Kinsinger, Michael I.; Buck, Maren E.; Meli, Maria-Victoria; Abbott, Nicholas L.; Lynn, David M.

2009-01-01

We reported recently that amphiphilic polymers can be assembled at interfaces created between aqueous phases and thermotropic liquid crystals (LCs) in ways that (i) couple the organization of the polymer to the order of the LC and (ii) respond to changes in the properties of aqueous phases that can be characterized as changes in the optical appearance of the LC. This investigation sought to characterize the behavior of aqueous-LC interfaces decorated with uniaxially compressed thin films of polymers transferred by Langmuir-Schaefer (LS) transfer. Here, we report physicochemical characterization of interfaces created between aqueous phases and the thermotropic LC 4-cyano-4’-pentylbiphenyl (5CB) decorated with Langmuir films of a novel amphiphilic polymer (polymer 1), synthesized by the addition of hydrophobic and hydrophilic side chains to poly(2-vinyl-4,4’-dimethylazlactone). Initial characterization of this system resulted in the unexpected observation of uniform azimuthal alignment of 5CB after LS transfer of the polymer films to aqueous-5CB interfaces. This paper describes characterization of Langmuir films of polymer 1 hosted at aqueous-5CB interfaces as well as the results of our investigations into the origins of the uniform ordering of the LC observed upon LS transfer. Our results, when combined, support the conclusion that uniform azimuthal alignment of 5CB is the result of long-range ordering of polymer chains in the Langmuir films (in a preferred direction orthogonal to the direction of compression) that is generated during uniaxial compression of the films prior to LS transfer. Although past studies of Langmuir films of polymers at aqueous-air interfaces have demonstrated that in-plane alignment of polymer backbones can be induced by uniaxial compression, these past reports have generally made use of polymers with rigid backbones. One important outcome of this current study is thus the observation of anisotropy and long-range order in Langmuir films of a novel flexible polymer. A second important outcome is the observation that the existence, extent, and dynamics of this order can be identified and characterized optically by transfer of the Langmuir film to a thin film of LC. Additional characterization of Langmuir films of two other flexible polymers [poly(methyl methacrylate) and poly(vinyl stearate)] using this method also resulted in uniform azimuthal alignment of 5CB, suggesting that the generation of long-range order in uniaxially compressed Langmuir films of polymers may also occur more generally over a broader range of polymers with flexible backbones. PMID:19836025

Influence of temperature oscillations on the interface velocity during Bridgman crystal growth

NASA Astrophysics Data System (ADS)

Stelian, Carmen; Duffar, Thierry; Santailler, Jean-Louis; Nicoara, Irina

2002-04-01

The objective of this work is the study of the effect of thermal oscillations on the interface velocity in the vertical Bridgman configuration. In order to study this effect, a transient numerical simulation of the heat transfer and melt convection is performed in a simplified geometrical model. The relation between the thermal signal amplitude and the amplitude of the velocity oscillations is investigated. When the oscillation period is varied, an asymptotic evolution of the velocity oscillation amplitude, with a cut-off period, is observed. It is shown that latent heat of solidification has a huge effect on the velocity amplitude, but not on the cut-off frequency.

Is Water at the Graphite Interface Vapor-like or Ice-like?

PubMed

Qiu, Yuqing; Lupi, Laura; Molinero, Valeria

2018-04-05

Graphitic surfaces are the main component of soot, a major constituent of atmospheric aerosols. Experiments indicate that soots of different origins display a wide range of abilities to heterogeneously nucleate ice. The ability of pure graphite to nucleate ice in experiments, however, seems to be almost negligible. Nevertheless, molecular simulations with the monatomic water model mW with water-carbon interactions parameterized to reproduce the experimental contact angle of water on graphite predict that pure graphite nucleates ice. According to classical nucleation theory, the ability of a surface to nucleate ice is controlled by the binding free energy between ice immersed in liquid water and the surface. To establish whether the discrepancy in freezing efficiencies of graphite in mW simulations and experiments arises from the coarse resolution of the model or can be fixed by reparameterization, it is important to elucidate the contributions of the water-graphite, water-ice, and ice-water interfaces to the free energy, enthalpy, and entropy of binding for both water and the model. Here we use thermodynamic analysis and free energy calculations to determine these interfacial properties. We demonstrate that liquid water at the graphite interface is not ice-like or vapor-like: it has similar free energy, entropy, and enthalpy as water in the bulk. The thermodynamics of the water-graphite interface is well reproduced by the mW model. We find that the entropy of binding between graphite and ice is positive and dominated, in both experiments and simulations, by the favorable entropy of reducing the ice-water interface. Our analysis indicates that the discrepancy in freezing efficiencies of graphite in experiments and the simulations with mW arises from the inability of the model to simultaneously reproduce the contact angle of liquid water on graphite and the free energy of the ice-graphite interface. This transferability issue is intrinsic to the resolution of the model, and arises from its lack of rotational degrees of freedom.

Competing charge transfer pathways at the photosystem II-electrode interface

PubMed Central

Zhang, Jenny Z.; Sokol, Katarzyna P.; Paul, Nicholas; Romero, Elisabet; van Grondelle, Rienk; Reisner, Erwin

2016-01-01

The integration of the water-oxidation enzyme, photosystem II (PSII), into electrodes allows the electrons extracted from water-oxidation to be harnessed for enzyme characterization and driving novel endergonic reactions. However, PSII continues to underperform in integrated photoelectrochemical systems despite extensive optimization efforts. Here, we performed protein-film photoelectrochemistry on spinach and Thermosynechococcus elongatus PSII, and identified a competing charge transfer pathway at the enzyme-electrode interface that short-circuits the known water-oxidation pathway: photo-induced O2 reduction occurring at the chlorophyll pigments. This undesirable pathway is promoted by the embedment of PSII in an electron-conducting matrix, a common strategy of enzyme immobilization. Anaerobicity helps to recover the PSII photoresponses, and unmasked the onset potentials relating to the QA/QB charge transfer process. These findings have imparted a fuller understanding of the charge transfer pathways within PSII and at photosystem-electrode interfaces, which will lead to more rational design of pigment-containing photoelectrodes in general. PMID:27723748

A Generic Method for Distribution and Transfer of ECTS and Other Norm-Referenced Grades within Student Cohorts

ERIC Educational Resources Information Center

Warfvinge, Per

2008-01-01

The ECTS grade transfer scale is an interface grade scale to help European universities, students and employers to understand the level of student achievement. Hence, the ECTS scale can be seen as an interface, transforming local scales to a common system where A-E denote passing grades. By definition, ECTS should distribute the passing students…

A broadband damper design inspired by cartilage-like relaxation mechanisms

NASA Astrophysics Data System (ADS)

Liu, Lejie; Usta, Ahmet D.; Eriten, Melih

2017-10-01

In this study, we introduce a broadband damper design inspired by the cartilage-like relaxation mechanisms. In particular, we study broadband (static to 10 kHz) dissipative properties of model cartilage systems by probe-based static and dynamic indentation, and validate that fractional Zener models can simulate the empirical data up to a desirable accuracy within the frequency range of interest. Utilizing these observations, we design a composite damper design where a poroelastic layer is sandwiched between two hard materials, and load transfer occurs across interfaces with multiple length scales. Modeling those interfaces with fractional Zener elements in parallel configuration, and manipulating the distribution of the Zener elements across different peak relaxation frequencies, we obtain a relatively constant loss factor within an unprecedented frequency range (3-3 kHz). We also discuss how these findings can be employed in a practical damping design.

Innovative SPM Probes for Energy-Storage Science: MWCNT-Nanopipettes to Nanobattery Probes

NASA Astrophysics Data System (ADS)

Larson, Jonathan; Talin, Alec; Pearse, Alexander; Kozen, Alexander; Reutt-Robey, Janice

As energy-storage materials and designs continue to advance, new tools are needed to direct and explore ion insertion/de-insertion at well-defined battery materials interfaces. Scanned probe tips, assembled from actual energy-storage materials, permit SPM measures of local cathode-anode (tip-sample) interactions, including ion transfer. We present examples of ``cathode'' MWCNT-terminated STM probe tips interacting with Li(s)/Si(111) anode substrates. The MWCNT tip functions as both SPM probe and Li-nanopipette,[1] for controlled transport and manipulation of Li. Local field conditions for lithium ionization and transfer are determined and compared to electrostatic models. Additional lithium metallic and oxide tips have been prepared by thin film deposition on conventional W tips, the latter of which effectively functions as a nanobattery. We demonstrate use of these novel probe materials in the local lithiation of low-index Si anode interfaces, probing local barriers for lithium insertion. Prospects and limitations of these novel SPM probes will be discussed. U.S. Department of Energy Award Number DESC0001160.

Thermal Marangoni convection in two-phase flow of dusty Casson fluid

NASA Astrophysics Data System (ADS)

Mahanthesh, B.; Gireesha, B. J.

2018-03-01

This paper deals with the thermal Marangoni convection effects in magneto-Casson liquid flow through suspension of dust particles. The transpiration cooling aspect is accounted. The surface tension is assumed to be fluctuating linearly with temperature. The fluid and dust particle's temperature of the interface is chosen as a quadratic function of interface arc length. The governing problem is modelled by conservation laws of mass, momentum and energy for fluid and dust particle phase. Stretching transformation technique is utilized to form ordinary differential equations from the partial differential equations. Later, the numerical solutions based on Runge-Kutta-Fehlberg method are established. The momentum and heat transport distributions are focused on the outcome of distinct governing parameters. The results of Nusselt number is also presented and discussed. It is established that the heat transfer rate is higher in the case of dusty non-Newtonian fluid than dusty Newtonian fluid. The rate of heat transfer can be enhanced by suspending dust particles in a base liquid.

Development of an automated high-temperature valveless injection system for online gas chromatography

NASA Astrophysics Data System (ADS)

Kreisberg, N. M.; Worton, D. R.; Zhao, Y.; Isaacman, G.; Goldstein, A. H.; Hering, S. V.

2014-12-01

A reliable method of sample introduction is presented for online gas chromatography with a special application to in situ field portable atmospheric sampling instruments. A traditional multi-port valve is replaced with a valveless sample introduction interface that offers the advantage of long-term reliability and stable sample transfer efficiency. An engineering design model is presented and tested that allows customizing this pressure-switching-based device for other applications. Flow model accuracy is within measurement accuracy (1%) when parameters are tuned for an ambient-pressure detector and 15% accurate when applied to a vacuum-based detector. Laboratory comparisons made between the two methods of sample introduction using a thermal desorption aerosol gas chromatograph (TAG) show that the new interface has approximately 3 times greater reproducibility maintained over the equivalent of a week of continuous sampling. Field performance results for two versions of the valveless interface used in the in situ instrument demonstrate typically less than 2% week-1 response trending and a zero failure rate during field deployments ranging up to 4 weeks of continuous sampling. Extension of the valveless interface to dual collection cells is presented with less than 3% cell-to-cell carryover.

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

NASA Technical Reports Server (NTRS)

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.

Development of an automated high-temperature valveless injection system for online gas chromatography

DOE PAGES

Kreisberg, N. M.; Worton, D. R.; Zhao, Y.; ...

2014-12-12

A reliable method of sample introduction is presented for online gas chromatography with a special application to in situ field portable atmospheric sampling instruments. A traditional multi-port valve is replaced with a valveless sample introduction interface that offers the advantage of long-term reliability and stable sample transfer efficiency. An engineering design model is presented and tested that allows customizing this pressure-switching-based device for other applications. Flow model accuracy is within measurement accuracy (1%) when parameters are tuned for an ambient-pressure detector and 15% accurate when applied to a vacuum-based detector. Laboratory comparisons made between the two methods of sample introductionmore » using a thermal desorption aerosol gas chromatograph (TAG) show that the new interface has approximately 3 times greater reproducibility maintained over the equivalent of a week of continuous sampling. Field performance results for two versions of the valveless interface used in the in situ instrument demonstrate typically less than 2% week -1 response trending and a zero failure rate during field deployments ranging up to 4 weeks of continuous sampling. Extension of the valveless interface to dual collection cells is presented with less than 3% cell-to-cell carryover.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreisberg, N. M.; Worton, D. R.; Zhao, Y.

A reliable method of sample introduction is presented for online gas chromatography with a special application to in situ field portable atmospheric sampling instruments. A traditional multi-port valve is replaced with a valveless sample introduction interface that offers the advantage of long-term reliability and stable sample transfer efficiency. An engineering design model is presented and tested that allows customizing this pressure-switching-based device for other applications. Flow model accuracy is within measurement accuracy (1%) when parameters are tuned for an ambient-pressure detector and 15% accurate when applied to a vacuum-based detector. Laboratory comparisons made between the two methods of sample introductionmore » using a thermal desorption aerosol gas chromatograph (TAG) show that the new interface has approximately 3 times greater reproducibility maintained over the equivalent of a week of continuous sampling. Field performance results for two versions of the valveless interface used in the in situ instrument demonstrate typically less than 2% week -1 response trending and a zero failure rate during field deployments ranging up to 4 weeks of continuous sampling. Extension of the valveless interface to dual collection cells is presented with less than 3% cell-to-cell carryover.« less

Predictive models for moving contact line flows

NASA Technical Reports Server (NTRS)

Rame, Enrique; Garoff, Stephen

2003-01-01

Modeling flows with moving contact lines poses the formidable challenge that the usual assumptions of Newtonian fluid and no-slip condition give rise to a well-known singularity. This singularity prevents one from satisfying the contact angle condition to compute the shape of the fluid-fluid interface, a crucial calculation without which design parameters such as the pressure drop needed to move an immiscible 2-fluid system through a solid matrix cannot be evaluated. Some progress has been made for low Capillary number spreading flows. Combining experimental measurements of fluid-fluid interfaces very near the moving contact line with an analytical expression for the interface shape, we can determine a parameter that forms a boundary condition for the macroscopic interface shape when Ca much les than l. This parameter, which plays the role of an "apparent" or macroscopic dynamic contact angle, is shown by the theory to depend on the system geometry through the macroscopic length scale. This theoretically established dependence on geometry allows this parameter to be "transferable" from the geometry of the measurement to any other geometry involving the same material system. Unfortunately this prediction of the theory cannot be tested on Earth.

Theoretical insights into multiscale electronic processes in organic photovoltaics

NASA Astrophysics Data System (ADS)

Tretiak, Sergei

Present day electronic devices are enabled by design and implementation of precise interfaces that control the flow of charge carriers. This requires robust and predictive multiscale approaches for theoretical description of underlining complex phenomena. Combined with thorough experimental studies such approaches provide a reliable estimate of physical properties of nanostructured materials and enable a rational design of devices. From this perspective I will discuss first principle modeling of small-molecule bulk-heterojunction organic solar cells and push-pull chromophores for tunable-color organic light emitters. The emphasis is on electronic processes involving intra- and intermolecular energy or charge transfer driven by strong electron-phonon coupling inherent to pi-conjugated systems. Finally I will describe how precise manipulation and control of organic-organic interfaces in a photovoltaic device can increase its power conversion efficiency by 2-5 times in a model bilayer system. Applications of these design principles to practical architectures like bulk heterojunction devices lead to an enhancement in power conversion efficiency from 4.0% to 7.0%. These interface manipulation strategies are universally applicable to any donor-acceptor interface, making them both fundamentally interesting and technologically important for achieving high efficiency organic electronic devices.

Hierarchy of on-orbit servicing interfaces

NASA Technical Reports Server (NTRS)

Moe, Rud V.

1989-01-01

A series of equipment interfaces is involved in on-orbit servicing operations. The end-to-end hierarchy of servicing interfaces is presented. The interface concepts presented include structure and handling, and formats for transfer of resources (power, data, fluids, etc.). Consequences on cost, performance, and service ability of the use of standard designs or unique designs with interface adapters are discussed. Implications of the interface designs compatibility with remote servicing using telerobotic servicers are discussed.

Photoelectron spectroscopy study of the electronic structures at CoPc/Bi(111) interface

NASA Astrophysics Data System (ADS)

Sun, Haoliang; Liang, Zhaofeng; Shen, Kongchao; Hu, Jinbang; Ji, Gengwu; Li, Zheshen; Li, Haiyang; Zhu, Zhiyuan; Li, Jiong; Gao, Xingyu; Han, Huang; Jiang, Zheng; Song, Fei

2017-07-01

Self-assembly of functional molecules on solid substrate has been recognized as an appealing approach for the fabrication of diverse nanostructures for nanoelectronics. Herein, we investigate the growth of cobalt phthalocyanine (CoPc) on a Bi(111) surface with focus on the interface electronic structures utilizing photoelectron spectroscopy. While charge transfer from bismuth substrate to the molecule results in the emergence of an interface component in the Co 3p core level at lower binding energy, core-levels associated to the molecular ligand (C 1s and N 1s) are less influenced by the adsorption. In addition, density functional theory (DFT) calculations also support the empirical inference that the molecule-substrate interaction mainly involves the out-of-plane empty Co 3d orbital and bismuth states. Finally, valence band spectra demonstrate the molecule-substrate interaction is induced by interface charge transfer, agreeing well with core level measurements. Charge transfer is shown to be mainly from the underlying bismuth substrate to the empty states located at the central Co atom in the CoPc molecules. This report may provide a fundamental basis to the on-surface engineering of interfaces for molecular devices and spintronics.

Organic molecules on metal and oxide semiconductor substrates: Adsorption behavior and electronic energy level alignment

NASA Astrophysics Data System (ADS)

Ruggieri, Charles M.

Modern devices such as organic light emitting diodes use organic/oxide and organic/metal interfaces for crucial processes such as charge injection and charge transfer. Understanding fundamental physical processes occurring at these interfaces is essential to improving device performance. The ultimate goal of studying such interfaces is to form a predictive model of interfacial interactions, which has not yet been established. To this end, this thesis focuses on obtaining a better understanding of fundamental physical interactions governing molecular self-assembly and electronic energy level alignment at organic/metal and organic/oxide interfaces. This is accomplished by investigating both the molecular adsorption geometry using scanning tunneling microscopy, as well as the electronic structure at the interface using direct and inverse photoemission spectroscopy, and analyzing the results in the context of first principles electronic structure calculations. First, we study the adsorption geometry of zinc tetraphenylporphyrin (ZnTPP) molecules on three noble metal surfaces: Au(111), Ag(111), and Ag(100). These surfaces were chosen to systematically compare the molecular self-assembly and adsorption behavior on two metals of the same surface symmetry and two surface symmetries of one metal. From this investigation, we improve the understanding of self-assembly at organic/metal interfaces and the relative strengths of competing intermolecular and molecule-substrate interactions that influence molecular adsorption geometry. We then investigate the electronic structure of the ZnTPP/Au(111), Ag(111), and Ag(100) interfaces as examples of weakly-interacting systems. We compare these cases to ZnTPP on TiO2(110), a wide-bandgap oxide semiconductor, and explain the intermolecular and molecule-substrate interactions that determine the electronic energy level alignment at the interface. Finally we study tetracyanoquinodimethane (TCNQ), a strong electron acceptor, on TiO2(110), which exhibits chemical hybridization accompanied by molecular distortion, as well as extreme charge transfer resulting in the development of a space charge layer in the oxide. Thus, we present a broad experimental and theoretical perspective on the study of organic/metal and organic/oxide interfaces, elucidating fundamental physical interactions that govern molecular organization and energy level alignment.

Chemical reactions at aqueous interfaces

NASA Astrophysics Data System (ADS)

Vecitis, Chad David

2009-12-01

Interfaces or phase boundaries are a unique chemical environment relative to individual gas, liquid, or solid phases. Interfacial reaction mechanisms and kinetics are often at variance with homogeneous chemistry due to mass transfer, molecular orientation, and catalytic effects. Aqueous interfaces are a common subject of environmental science and engineering research, and three environmentally relevant aqueous interfaces are investigated in this thesis: 1) fluorochemical sonochemistry (bubble-water), 2) aqueous aerosol ozonation (gas-water droplet), and 3) electrolytic hydrogen production and simultaneous organic oxidation (water-metal/semiconductor). Direct interfacial analysis under environmentally relevant conditions is difficult, since most surface-specific techniques require relatively `extreme' conditions. Thus, the experimental investigations here focus on the development of chemical reactors and analytical techniques for the completion of time/concentration-dependent measurements of reactants and their products. Kinetic modeling, estimations, and/or correlations were used to extract information on interfacially relevant processes. We found that interfacial chemistry was determined to be the rate-limiting step to a subsequent series of relatively fast homogeneous reactions, for example: 1) Pyrolytic cleavage of the ionic headgroup of perfluorooctanesulfonate (PFOS) and perfluorooctanoate (PFOA) adsorbed to cavitating bubble-water interfaces during sonolysis was the rate-determining step in transformation to their inorganic constituents carbon monoxide, carbon dioxide, and fluoride; 2) ozone oxidation of aqueous iodide to hypoiodous acid at the aerosol-gas interface is the rate-determining step in the oxidation of bromide and chloride to dihalogens; 3) Electrolytic oxidation of anodic titanol surface groups is rate-limiting for the overall oxidation of organics by the dichloride radical. We also found chemistry unique to the interface, for example: 1) Adsorption of dilute PFOS(aq) and PFOA(aq) to acoustically cavitating bubble interfaces was greater than equilibrium expectations due to high-velocity bubble radial oscillations; 2) Relative ozone oxidation kinetics of aqueous iodide, sulfite, and thiosulfate were at variance with previously reported bulk aqueous kinetics; 3) Organics that directly chelated with the anode surface were oxidized by direct electron transfer, resulting in immediate carbon dioxide production but slower overall oxidation kinetics. Chemical reactions at aqueous interfaces can be the rate-limiting step of a reaction network and often display novel mechanisms and kinetics as compared to homogeneous chemistry.

Epitaxial growth of silicon for layer transfer

DOEpatents

Teplin, Charles; Branz, Howard M

2015-03-24

Methods of preparing a thin crystalline silicon film for transfer and devices utilizing a transferred crystalline silicon film are disclosed. The methods include preparing a silicon growth substrate which has an interface defining substance associated with an exterior surface. The methods further include depositing an epitaxial layer of silicon on the silicon growth substrate at the surface and separating the epitaxial layer from the substrate substantially along the plane or other surface defined by the interface defining substance. The epitaxial layer may be utilized as a thin film of crystalline silicon in any type of semiconductor device which requires a crystalline silicon layer. In use, the epitaxial transfer layer may be associated with a secondary substrate.

Spectral resolution of states relevant to photoinduced charge transfer in modified pentacene/ZnO field-effect transistors

NASA Astrophysics Data System (ADS)

Spalenka, Josef W.; Mannebach, Ehren M.; Bindl, Dominick J.; Arnold, Michael S.; Evans, Paul G.

2011-11-01

Pentacene field-effect transistors incorporating ZnO quantum dots can be used as a sensitive probe of the optical properties of a buried donor-acceptor interface. Photoinduced charge transfer between pentacene and ZnO in these devices varies with incident photon energy and reveals which energies will contribute most to charge transfer in other structures. A subsequent slow return to the dark state following the end of illumination arises from near-interface traps. Charge transfer has a sharp onset at 1.7 eV and peaks at 1.82 and 2.1 eV due to transitions associated with excitons, features absent in pentacene FETs without ZnO.

CFD Modeling of the Multipurpose Hydrogen Test Bed (MHTB) Self-Pressurization and Spray Bar Mixing Experiments in Normal Gravity: Effect of the Accommodation Coefficient on the Tank Pressure

NASA Technical Reports Server (NTRS)

Kartuzova, Olga; Kassemi, Mohammad

2015-01-01

A CFD model for simulating the self-pressurization of a large scale liquid hydrogen storage tank is utilized in this paper to model the MHTB self-pressurization experiment. The kinetics-based Schrage equation is used to account for the evaporative and condensi ng interfacial mass flows in this model. The effect of the accommodation coefficient for calculating the interfacial mass transfer rate on the tank pressure during tank selfpressurization is studied. The values of the accommodation coefficient which were considered in this study vary from 1.0e-3 to 1.0e-1 for the explicit VOF model and from 1.0e-4 to 1.0e-3 for the implicit VOF model. The ullage pressure evolutions are compared against experimental data. A CFD model for controlling pressure in cryogenic storage tanks by spraying cold liquid into the ullage is also presented. The Euler-Lagrange approach is utilized for tracking the spray droplets and for modeling the interaction between the droplets and the continuous phase (ullage). The spray model is coupled with the VOF model by performing particle tracking in the ullage, removing particles from the ullage when they reach the interface, and then adding their contributions to the liquid. Droplet-ullage heat and mass transfer are modeled. The flow, temperature, and interfacial mass flux, as well as droplets trajectories, size distribution and temperatures predicted by the model are presented. The ul lage pressure and vapor temperature evolutions are compared with experimental data obtained from the MHTB spray bar mixing experiment. The effect of the accommodation coefficient for calculating the interfacial and droplet mass transfer rates on the tank pressure during mixing of the vapor using spray is studied. The values used for the accommodation coefficient at the interface vary from 1.0e-5 to 1.0e-2. The droplet accommodation coefficient values vary from 2.0e-6 to 1.0e-4.

Space Generic Open Avionics Architecture (SGOAA): Overview

NASA Technical Reports Server (NTRS)

Wray, Richard B.; Stovall, John R.

1992-01-01

A space generic open avionics architecture created for NASA is described. It will serve as the basis for entities in spacecraft core avionics, capable of being tailored by NASA for future space program avionics ranging from small vehicles such as Moon ascent/descent vehicles to large ones such as Mars transfer vehicles or orbiting stations. The standard consists of: (1) a system architecture; (2) a generic processing hardware architecture; (3) a six class architecture interface model; (4) a system services functional subsystem architectural model; and (5) an operations control functional subsystem architectural model.

Development of an inverse heat conduction model and its application to determination of heat transfer coefficient during casting solidification

NASA Astrophysics Data System (ADS)

Zhang, Liqiang; Reilly, Carl; Li, Luoxing; Cockcroft, Steve; Yao, Lu

2014-07-01

The interfacial heat transfer coefficient (IHTC) is required for the accurate simulation of heat transfer in castings especially for near net-shape processes. The large number of factors influencing heat transfer renders quantification by theoretical means a challenge. Likewise experimental methods applied directly to temperature data collected from castings are also a challenge to interpret because of the transient nature of many casting processes. Inverse methods offer a solution and have been applied successfully to predict the IHTC in many cases. However, most inverse approaches thus far focus on use of in-mold temperature data, which may be a challenge to obtain in cases where the molds are water-cooled. Methods based on temperature data from the casting have the potential to be used however; the latent heat released during the solidification of the molten metal complicates the associated IHTC calculations. Furthermore, there are limits on the maximum distance the thermocouples can be placed from the interface under analysis. An inverse conduction based method have been developed, verified and applied successfully to temperature data collected from within an aluminum casting in proximity to the mold. A modified specific heat method was used to account for latent heat evolution in which the rate of change of fraction solid with temperature was held constant. An analysis conducted with the inverse model suggests that the thermocouples must be placed no more than 2 mm from the interface. The IHTC values calculated for an aluminum alloy casting were shown to vary from 1,200 to 6,200 Wm-2 K-1. Additionally, the characteristics of the time-varying IHTC have also been discussed.

CRAX. Cassandra Exoskeleton

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robinson, D.G.; Eubanks, L.

1998-03-01

This software assists the engineering designer in characterizing the statistical uncertainty in the performance of complex systems as a result of variations in manufacturing processes, material properties, system geometry or operating environment. The software is composed of a graphical user interface that provides the user with easy access to Cassandra uncertainty analysis routines. Together this interface and the Cassandra routines are referred to as CRAX (CassandRA eXoskeleton). The software is flexible enough, that with minor modification, it is able to interface with large modeling and analysis codes such as heat transfer or finite element analysis software. The current version permitsmore » the user to manually input a performance function, the number of random variables and their associated statistical characteristics: density function, mean, coefficients of variation. Additional uncertainity analysis modules are continuously being added to the Cassandra core.« less

Cassandra Exoskeleton

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robiinson, David G.

1999-02-20

This software assists the engineering designer in characterizing the statistical uncertainty in the performance of complex systems as a result of variations in manufacturing processes, material properties, system geometry or operating environment. The software is composed of a graphical user interface that provides the user with easy access to Cassandra uncertainty analysis routines. Together this interface and the Cassandra routines are referred to as CRAX (CassandRA eXoskeleton). The software is flexible enough, that with minor modification, it is able to interface with large modeling and analysis codes such as heat transfer or finite element analysis software. The current version permitsmore » the user to manually input a performance function, the number of random variables and their associated statistical characteristics: density function, mean, coefficients of variation. Additional uncertainity analysis modules are continuously being added to the Cassandra core.« less

HPTAM, a two-dimensional Heat Pipe Transient Analysis Model, including the startup from a frozen state

NASA Technical Reports Server (NTRS)

Tournier, Jean-Michel; El-Genk, Mohamed S.

1995-01-01

A two-dimensional Heat Pipe Transient Analysis Model, 'HPTAM,' was developed to simulate the transient operation of fully-thawed heat pipes and the startup of heat pipes from a frozen state. The model incorporates: (a) sublimation and resolidification of working fluid; (b) melting and freezing of the working fluid in the porous wick; (c) evaporation of thawed working fluid and condensation as a thin liquid film on a frozen substrate; (d) free-molecule, transition, and continuum vapor flow regimes, using the Dusty Gas Model; (e) liquid flow and heat transfer in the porous wick; and (f) thermal and hydrodynamic couplings of phases at their respective interfaces. HPTAM predicts the radius of curvature of the liquid meniscus at the liquid-vapor interface and the radial location of the working fluid level (liquid or solid) in the wick. It also includes the transverse momentum jump condition (capillary relationship of Pascal) at the liquid-vapor interface and geometrically relates the radius of curvature of the liquid meniscus to the volume fraction of vapor in the wick. The present model predicts the capillary limit and partial liquid recess (dryout) in the evaporator wick, and incorporates a liquid pooling submodel, which simulates accumulation of the excess liquid in the vapor core at the condenser end.

Facet Engineered Interface Design of Plasmonic Metal and Cocatalyst on BiOCl Nanoplates for Enhanced Visible Photocatalytic Oxygen Evolution.

PubMed

Bai, Lijie; Ye, Fan; Li, Luna; Lu, Jingjing; Zhong, Shuxian; Bai, Song

2017-10-01

Integration of plasmonic metal and cocatalyst with semiconductor is a promising approach to simultaneously optimize the generation, transfer, and consumption of photoinduced charge carriers for high-performance photocatalysis. The photocatalytic activities of the designed hybrid structures are greatly determined by the efficiencies of charge transfer across the interfaces between different components. In this paper, interface design of Ag-BiOCl-PdO x hybrid photocatalysts is demonstrated based on the choice of suitable BiOCl facets in depositing plasmonic Ag and PdO x cocatalyst, respectively. It is found that the selective deposition of Ag and PdO x on BiOCl(110) planes realizes the superior photocatalytic activity in O 2 evolution compared with the samples with other Ag and PdO x deposition locations. The reason was the superior hole transfer abilities of Ag-(110)BiOCl and BiOCl(110)-PdO x interfaces in comparison with those of Ag-(001)BiOCl and BiOCl(001)-PdO x interfaces. Two effects are proposed to contribute to this enhancement: (1) stronger electronic coupling at the BiOCl(110)-based interfaces resulted from the thinner contact barrier layer and (2) the shortest average hole diffuse distance realized by Ag and PdO x on BiOCl(110) planes. This work represents a step toward the interface design of high-performance photocatalyst through facet engineering. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Convection effects on radial segregation and crystal melt interface in vertical Bridgman growth

NASA Technical Reports Server (NTRS)

Tanveer, S.

1993-01-01

We analytically study the influence of convection caused by horizontal heat transfer through the sides of a vertical Bridgman apparatus. We consider the case when the heat transfer across the side walls is small so that the resulting interfacial deformation and fluid velocities are also small. This allows us to linearize the Navier-Stokes equations and express the interfacial conditions about a planar interface through a Taylor expansion. Using a no tangential stress conditions on the side walls, asymptotic expressions for both the interfacial slope, and radial segregation at the crystal-melt interface are obtained in closed form in the limit of large thermal Rayleigh number. It is suggested that these can be reduced by appropriately controlling a specific heat transfer property at the edge of the insulation zone in the solid side.

Numerical Analysis of Heat Transfer During Quenching Process

NASA Astrophysics Data System (ADS)

Madireddi, Sowjanya; Krishnan, Krishnan Nambudiripad; Reddy, Ammana Satyanarayana

2018-04-01

A numerical model is developed to simulate the immersion quenching process of metals. The time of quench plays an important role if the process involves a defined step quenching schedule to obtain the desired characteristics. Lumped heat capacity analysis used for this purpose requires the value of heat transfer coefficient, whose evaluation requires large experimental data. Experimentation on a sample work piece may not represent the actual component which may vary in dimension. A Fluid-Structure interaction technique with a coupled interface between the solid (metal) and liquid (quenchant) is used for the simulations. Initial times of quenching shows boiling heat transfer phenomenon with high values of heat transfer coefficients (5000-2.5 × 105 W/m2K). Shape of the work piece with equal dimension shows less influence on the cooling rate Non-uniformity in hardness at the sharp corners can be reduced by rounding off the edges. For a square piece of 20 mm thickness, with 3 mm fillet radius, this difference is reduced by 73 %. The model can be used for any metal-quenchant combination to obtain time-temperature data without the necessity of experimentation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lobo, R.; Revah, S.; Viveros-Garcia, T.

An analysis of the local processes occurring in a trickle-bed bioreactor (TBB) with a first-order bioreaction shows that the identification of the TBB operating regime requires knowledge of the substrate concentration in the liquid phase. If the substrate liquid concentration is close to 0, the rate-controlling step is mass transfer at the gas-liquid interface; when it is close to the value in equilibrium with the gas phase, the controlling step is the phenomena occurring in the biofilm, CS{sub 2} removal rate data obtained in a TBB with a Thiobacilii consortia biofilm are analyzed to obtain the mass transfer and kineticmore » parameters, and to show that the bioreactor operates in a regime mainly controlled by mass transfer. A TBB model with two experimentally determined parameters is developed and used to show how the bioreactor size depends on the rate-limiting step, the absorption factor, the substrate fractional conversion, and on the gas and liquid contact pattern. Under certain conditions, the TBB size is independent of the flowing phases` contact pattern. The model effectively describes substrate gas and liquid concentration data for mass transfer and biodegradation rate controlled processes.« less

Optical determination of charge transfer times from indoline dyes to ZnO in solid state dye-sensitized solar cells

NASA Astrophysics Data System (ADS)

Meyenburg, I.; Hofeditz, N.; Ruess, R.; Rudolph, M.; Schlettwein, D.; Heimbrodt, W.

2018-05-01

We studied the electron transfer at the interface of organic-inorganic hybrids consisting of indoline derivatives (D149 and D131) on ZnO substrates using a new optical method. We revealed the electron transfer times from the excited dye, e.g. the excitons formed in the dye aggregates to the ZnO substrate by analyzing the photoluminescence transients of the excitons after femtosecond excitation and applying kinetic model calculations. We reveal the changes of the electron transfer times by applying electrical bias. Pushing the Fermi energy of the ZnO substrate towards the excited dye level the transfer time gets longer and eventually the electron transfer is suppressed. The level alignment between the excited dye state and the ZnO Fermi-level is estimated. The excited state of D131 is about 100 meV higher than the respective state of D149 compared to the ZnO conduction band. This leads to shorter electron transfer times and eventually to higher quantum efficiencies of the solar cells.

Interface of the transport systems research vehicle monochrome display system to the digital autonomous terminal access communication data bus

NASA Technical Reports Server (NTRS)

Easley, W. C.; Tanguy, J. S.

1986-01-01

An upgrade of the transport systems research vehicle (TSRV) experimental flight system retained the original monochrome display system. The original host computer was replaced with a Norden 11/70, a new digital autonomous terminal access communication (DATAC) data bus was installed for data transfer between display system and host, while a new data interface method was required. The new display data interface uses four split phase bipolar (SPBP) serial busses. The DATAC bus uses a shared interface ram (SIR) for intermediate storage of its data transfer. A display interface unit (DIU) was designed and configured to read from and write to the SIR to properly convert the data from parallel to SPBP serial and vice versa. It is found that separation of data for use by each SPBP bus and synchronization of data tranfer throughout the entire experimental flight system are major problems which require solution in DIU design. The techniques used to accomplish these new data interface requirements are described.

Miscibility at the immiscible liquid/liquid interface: A molecular dynamics study of thermodynamics and mechanism

NASA Astrophysics Data System (ADS)

Karnes, John J.; Benjamin, Ilan

2018-01-01

Molecular dynamics simulations are used to study the dissolution of water into an adjacent, immiscible organic liquid phase. Equilibrium thermodynamic and structural properties are calculated during the transfer of water molecule(s) across the interface using umbrella sampling. The net free energy of transfer agrees reasonably well with experimental solubility values. We find that water molecules "prefer" to transfer into the adjacent phase one-at-a-time, without co-transfer of the hydration shell, as in the case of evaporation. To study the dynamics and mechanism of transfer of water to liquid nitrobenzene, we collected over 400 independent dissolution events. Analysis of these trajectories suggests that the transfer of water is facilitated by interfacial protrusions of the water phase into the organic phase, where one water molecule at the tip of the protrusion enters the organic phase by the breakup of a single hydrogen bond.

Fencing data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2015-06-02

Fencing data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task; the compute nodes coupled for data communications through the PAMI and through data communications resources including at least one segment of shared random access memory; including initiating execution through the PAMI of an ordered sequence of active SEND instructions for SEND data transfers between two endpoints, effecting deterministic SEND data transfers through a segment of shared memory; and executing through the PAMI, with no FENCE accounting for SEND data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all SEND instructions initiated prior to execution of the FENCE instruction for SEND data transfers between the two endpoints.

Fencing direct memory access data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2013-09-03

Fencing direct memory access (`DMA`) data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including specifications of a client, a context, and a task, the endpoints coupled for data communications through the PAMI and through DMA controllers operatively coupled to segments of shared random access memory through which the DMA controllers deliver data communications deterministically, including initiating execution through the PAMI of an ordered sequence of active DMA instructions for DMA data transfers between two endpoints, effecting deterministic DMA data transfers through a DMA controller and a segment of shared memory; and executing through the PAMI, with no FENCE accounting for DMA data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all DMA instructions initiated prior to execution of the FENCE instruction for DMA data transfers between the two endpoints.

Fencing data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2015-06-09

Fencing data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task; the compute nodes coupled for data communications through the PAMI and through data communications resources including at least one segment of shared random access memory; including initiating execution through the PAMI of an ordered sequence of active SEND instructions for SEND data transfers between two endpoints, effecting deterministic SEND data transfers through a segment of shared memory; and executing through the PAMI, with no FENCE accounting for SEND data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all SEND instructions initiated prior to execution of the FENCE instruction for SEND data transfers between the two endpoints.

Fencing data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2015-08-11

Fencing data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint comprising a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task, the compute nodes coupled for data communications through the PAMI and through data communications resources including a deterministic data communications network, including initiating execution through the PAMI of an ordered sequence of active SEND instructions for SEND data transfers between two endpoints, effecting deterministic SEND data transfers; and executing through the PAMI, with no FENCE accounting for SEND data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all SEND instructions initiated prior to execution of the FENCE instruction for SEND data transfers between the two endpoints.

Fencing direct memory access data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A; Mamidala, Amith R

2014-02-11

Fencing direct memory access (`DMA`) data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including specifications of a client, a context, and a task, the endpoints coupled for data communications through the PAMI and through DMA controllers operatively coupled to segments of shared random access memory through which the DMA controllers deliver data communications deterministically, including initiating execution through the PAMI of an ordered sequence of active DMA instructions for DMA data transfers between two endpoints, effecting deterministic DMA data transfers through a DMA controller and a segment of shared memory; and executing through the PAMI, with no FENCE accounting for DMA data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all DMA instructions initiated prior to execution of the FENCE instruction for DMA data transfers between the two endpoints.

Fencing data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2015-06-30

Fencing data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint comprising a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task, the compute nodes coupled for data communications through the PAMI and through data communications resources including a deterministic data communications network, including initiating execution through the PAMI of an ordered sequence of active SEND instructions for SEND data transfers between two endpoints, effecting deterministic SEND data transfers; and executing through the PAMI, with no FENCE accounting for SEND data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all SEND instructions initiated prior to execution of the FENCE instruction for SEND data transfers between the two endpoints.

Fencing network direct memory access data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2015-07-07

Fencing direct memory access (`DMA`) data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including specifications of a client, a context, and a task, the endpoints coupled for data communications through the PAMI and through DMA controllers operatively coupled to a deterministic data communications network through which the DMA controllers deliver data communications deterministically, including initiating execution through the PAMI of an ordered sequence of active DMA instructions for DMA data transfers between two endpoints, effecting deterministic DMA data transfers through a DMA controller and the deterministic data communications network; and executing through the PAMI, with no FENCE accounting for DMA data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all DMA instructions initiated prior to execution of the FENCE instruction for DMA data transfers between the two endpoints.

Fencing network direct memory access data transfers in a parallel active messaging interface of a parallel computer

DOEpatents

Blocksome, Michael A.; Mamidala, Amith R.

2015-07-14

Fencing direct memory access (`DMA`) data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including specifications of a client, a context, and a task, the endpoints coupled for data communications through the PAMI and through DMA controllers operatively coupled to a deterministic data communications network through which the DMA controllers deliver data communications deterministically, including initiating execution through the PAMI of an ordered sequence of active DMA instructions for DMA data transfers between two endpoints, effecting deterministic DMA data transfers through a DMA controller and the deterministic data communications network; and executing through the PAMI, with no FENCE accounting for DMA data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all DMA instructions initiated prior to execution of the FENCE instruction for DMA data transfers between the two endpoints.

Functional Attachment of Soft Tissues to Bone: Development, Healing, and Tissue Engineering

PubMed Central

Lu, Helen H.; Thomopoulos, Stavros

2014-01-01

Connective tissues such as tendons or ligaments attach to bone across a multitissue interface with spatial gradients in composition, structure, and mechanical properties. These gradients minimize stress concentrations and mediate load transfer between the soft and hard tissues. Given the high incidence of tendon and ligament injuries and the lack of integrative solutions for their repair, interface regeneration remains a significant clinical challenge. This review begins with a description of the developmental processes and the resultant structure-function relationships that translate into the functional grading necessary for stress transfer between soft tissue and bone. It then discusses the interface healing response, with a focus on the influence of mechanical loading and the role of cell-cell interactions. The review continues with a description of current efforts in interface tissue engineering, highlighting key strategies for the regeneration of the soft tissue–to-bone interface, and concludes with a summary of challenges and future directions. PMID:23642244

Studies on interface curvature during vertical Bridgman growth of InP in a flat-bottom container

NASA Astrophysics Data System (ADS)

Rudolph, P.; Matsumoto, F.; Fukuda, T.

1996-01-01

A simplified numerical simulation of the dynamic behaviour of the solid-liquid interface curvature during modified vertical Bridgman growth of 2 inch InP single crystals, in a flat-bottom container, with a seed of the same diameter is presented. The results agree with striation patterns observed by transmission X-ray topography. A nearly flat interface with slightly constant concavity has been ascertained in the front half of the grown ingots. It can be assumed that such a steady interface morphology is one of the basic requirements for the observed twin-free and reduced dislocation growth in this region. In an attempt to optimize the shape of the melting point isotherm in the last-to-freeze part of the crystals, the axial temperature gradient, the seed length, the growth velocity, the melt temperature and the conditions of heat transfer (different ambient atmospheres and plugs) as well as the temperature profile in the top region above the encapsulant have been varied in the model.

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic after dynamic plastic compression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eftink, Benjamin P.; Mara, Nathan Allan; Kingstedt, Owen T.

For this research, Split-Hopkinson pressure bar dynamic compression experiments were conducted to determine the defect/interface interaction dependence on interface type, bilayer thickness and interface orientation with respect to the loading direction in the Ag-Cu eutectic system. Specifically, the deformation microstructure in alloys with either a cube-on-cube orientation relationship with {111} Ag||{111} Cu interface habit planes or a twin orientation relationship with {more » $$\\overline{3}13$$} Ag||{$$\\overline{1}12$$} Cu interface habit planes and with bilayer thicknesses of 500 nm, 1.1 µm and 2.2 µm were probed using TEM. The deformation was carried by dislocation slip and in certain conditions, deformation twinning. The twinning response was dependent on loading orientation with respect to the interface plane, bilayer thickness, and interface type. Twinning was only observed when loading at orientations away from the growth direction and decreased in prevalence with decreasing bilayer thickness. Twinning in Cu was dependent on twinning partial dislocations being transmitted from Ag, which only occurred for cube-on-cube interfaces. Lastly, dislocation slip and deformation twin transfer across the interfaces is discussed in terms of the slip transfer conditions developed for grain boundaries in FCC alloys.« less

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic after dynamic plastic compression

DOE PAGES

Eftink, Benjamin P.; Mara, Nathan Allan; Kingstedt, Owen T.; ...

2017-12-02

For this research, Split-Hopkinson pressure bar dynamic compression experiments were conducted to determine the defect/interface interaction dependence on interface type, bilayer thickness and interface orientation with respect to the loading direction in the Ag-Cu eutectic system. Specifically, the deformation microstructure in alloys with either a cube-on-cube orientation relationship with {111} Ag||{111} Cu interface habit planes or a twin orientation relationship with {more » $$\\overline{3}13$$} Ag||{$$\\overline{1}12$$} Cu interface habit planes and with bilayer thicknesses of 500 nm, 1.1 µm and 2.2 µm were probed using TEM. The deformation was carried by dislocation slip and in certain conditions, deformation twinning. The twinning response was dependent on loading orientation with respect to the interface plane, bilayer thickness, and interface type. Twinning was only observed when loading at orientations away from the growth direction and decreased in prevalence with decreasing bilayer thickness. Twinning in Cu was dependent on twinning partial dislocations being transmitted from Ag, which only occurred for cube-on-cube interfaces. Lastly, dislocation slip and deformation twin transfer across the interfaces is discussed in terms of the slip transfer conditions developed for grain boundaries in FCC alloys.« less

Influence of relative air/water flow velocity on oxygen mass transfer in gravity sewers.

PubMed

Carrera, Lucie; Springer, Fanny; Lipeme-Kouyi, Gislain; Buffiere, Pierre

2017-04-01

Problems related to hydrogen sulfide may be serious for both network stakeholders and the public in terms of health, sustainability of the sewer structure and urban comfort. H 2 S emission models are generally theoretical and simplified in terms of environmental conditions. Although air transport characteristics in sewers must play a role in the fate of hydrogen sulfide, only a limited number of studies have investigated this issue. The aim of this study was to better understand H 2 S liquid to gas transfer by highlighting the link between the mass transfer coefficient and the turbulence in the air flow and the water flow. For experimental safety reasons, O 2 was taken as a model compound. The oxygen mass transfer coefficients were obtained using a mass balance in plug flow. The mass transfer coefficient was not impacted by the range of the interface air-flow velocity values tested (0.55-2.28 m·s -1 ) or the water velocity values (0.06-0.55 m·s -1 ). Using the ratio between k L,O 2 to k L,H 2 S , the H 2 S mass transfer behavior in a gravity pipe in the same hydraulic conditions can be predicted.

SMRT: A new, modular snow microwave radiative transfer model

NASA Astrophysics Data System (ADS)

Picard, Ghislain; Sandells, Melody; Löwe, Henning; Dumont, Marie; Essery, Richard; Floury, Nicolas; Kontu, Anna; Lemmetyinen, Juha; Maslanka, William; Mätzler, Christian; Morin, Samuel; Wiesmann, Andreas

2017-04-01

Forward models of radiative transfer processes are needed to interpret remote sensing data and derive measurements of snow properties such as snow mass. A key requirement and challenge for microwave emission and scattering models is an accurate description of the snow microstructure. The snow microwave radiative transfer model (SMRT) was designed to cater for potential future active and/or passive satellite missions and developed to improve understanding of how to parameterize snow microstructure. SMRT is implemented in Python and is modular to allow easy intercomparison of different theoretical approaches. Separate modules are included for the snow microstructure model, electromagnetic module, radiative transfer solver, substrate, interface reflectivities, atmosphere and permittivities. An object-oriented approach is used with carefully specified exchanges between modules to allow future extensibility i.e. without constraining the parameter list requirements. This presentation illustrates the capabilities of SMRT. At present, five different snow microstructure models have been implemented, and direct insertion of the autocorrelation function from microtomography data is also foreseen with SMRT. Three electromagnetic modules are currently available. While DMRT-QCA and Rayleigh models need specific microstructure models, the Improved Born Approximation may be used with any microstructure representation. A discrete ordinates approach with stream connection is used to solve the radiative transfer equations, although future inclusion of 6-flux and 2-flux solvers are envisioned. Wrappers have been included to allow existing microwave emission models (MEMLS, HUT, DMRT-QMS) to be run with the same inputs and minimal extra code (2 lines). Comparisons between theoretical approaches will be shown, and evaluation against field experiments in the frequency range 5-150 GHz. SMRT is simple and elegant to use whilst providing a framework for future development within the community.

Control of the dipole layer of polar organic molecules adsorbed on metal surfaces via different charge-transfer channels

NASA Astrophysics Data System (ADS)

Lin, Meng-Kai; Nakayama, Yasuo; Zhuang, Ying-Jie; Su, Kai-Jun; Wang, Chin-Yung; Pi, Tun-Wen; Metz, Sebastian; Papadopoulos, Theodoros A.; Chiang, T.-C.; Ishii, Hisao; Tang, S.-J.

2017-02-01

Organic molecules with a permanent electric dipole moment have been widely used as a template for further growth of molecular layers in device structures. Key properties of the resulting organic films such as energy level alignment (ELA), work function, and injection/collection barrier are linked to the magnitude and direction of the dipole moment at the interface. Using angle-resolved photoemission spectroscopy (ARPES), we have systematically investigated the coverage-dependent work function and spectral line shapes of occupied molecular energy states (MESs) of chloroaluminium-phthalocyanine (ClAlPc) grown on Ag(111). We demonstrate that the dipole orientation of the first ClAlPc layer can be controlled by adjusting the deposition rate and postannealing conditions, and we find that the ELA at the interface differs by ˜0.4 eV between the Cl up and down configurations of the adsorbed ClAlPc molecules. These observations are rationalized by density functional theory (DFT) calculations based on a realistic model of the ClAlPc/Ag(111) interface, which reveal that the different orientations of the ClAlPc dipole layer lead to different charge-transfer channels between the adsorbed ClAlPc and Ag(111) substrate. Our findings provide a useful framework toward method development for ELA tuning.

The potential role of sea spray droplets in facilitating air-sea gas transfer

NASA Astrophysics Data System (ADS)

Andreas, E. L.; Vlahos, P.; Monahan, E. C.

2016-05-01

For over 30 years, air-sea interaction specialists have been evaluating and parameterizing the role of whitecap bubbles in air-sea gas exchange. To our knowledge, no one, however, has studied the mirror image process of whether sea spray droplets can facilitate air-sea gas exchange. We are therefore using theory, data analysis, and numerical modeling to quantify the role of spray on air-sea gas transfer. In this, our first formal work on this subject, we seek the rate-limiting step in spray-mediated gas transfer by evaluating the three time scales that govern the exchange: τ air , which quantifies the rate of transfer between the atmospheric gas reservoir and the surface of the droplet; τ int , which quantifies the exchange rate across the air-droplet interface; and τ aq , which quantifies gas mixing within the aqueous solution droplet.

Gas exchange rates across the sediment-water and air-water interfaces in south San Francisco Bay

USGS Publications Warehouse

Hartman, Blayne; Hammond, Douglas E.

1984-01-01

Radon 222 concentrations in the water and sedimentary columns and radon exchange rates across the sediment-water and air-water interfaces have been measured in a section of south San Francisco Bay. Two independent methods have been used to determine sediment-water exchange rates, and the annual averages of these methods agree within the uncertainty of the determinations, about 20%. The annual average of benthic fluxes from shoal areas is nearly a factor of 2 greater than fluxes from the channel areas. Fluxes from the shoal and channel areas exceed those expected from simple molecular diffusion by factors of 4 and 2, respectively, apparently due to macrofaunal irrigation. Values of the gas transfer coefficient for radon exchange across the air-water interface were determined by constructing a radon mass balance for the water column and by direct measurement using floating chambers. The chamber method appears to yield results which are too high. Transfer coefficients computed using the mass balance method range from 0.4 m/day to 1.8 m/day, with a 6-year average of 1.0 m/day. Gas exchange is linearly dependent upon wind speed over a wind speed range of 3.2–6.4 m/s, but shows no dependence upon current velocity. Gas transfer coefficients predicted from an empirical relationship between gas exchange rates and wind speed observed in lakes and the oceans are within 30% of the coefficients determined from the radon mass balance and are considerably more accurate than coefficients predicted from theoretical gas exchange models.

Mass transfer in thin films under counter-current gas: experiments and numerical study

NASA Astrophysics Data System (ADS)

Lucquiaud, Mathieu; Lavalle, Gianluca; Schmidt, Patrick; Ausner, Ilja; Wehrli, Marc; O Naraigh, Lennon; Valluri, Prashant

2016-11-01

Mass transfer in liquid-gas stratified flows is strongly affected by the waviness of the interface. For reactive flows, the chemical reactions occurring at the liquid-gas interface also influence the mass transfer rate. This is encountered in several technological applications, such as absorption units for carbon capture. We investigate the absorption rate of carbon dioxide in a liquid solution. The experimental set-up consists of a vertical channel where a falling film is sheared by a counter-current gas flow. We measure the absorption occurring at different flow conditions, by changing the liquid solution, the liquid flow rate and the gas composition. With the aim to support the experimental results with numerical simulations, we implement in our level-set flow solver a novel module for mass transfer taking into account a variant of the ghost-fluid formalism. We firstly validate the pure mass transfer case with and without hydrodynamics by comparing the species concentration in the bulk flow to the analytical solution. In a final stage, we analyse the absorption rate in reactive flows, and try to reproduce the experimental results by means of numerical simulations to explore the active role of the waves at the interface.

A computer-based time study system for timber harvesting operations

Treesearch

Jingxin Wang; Joe McNeel; John Baumgras

2003-01-01

A computer-based time study system was developed for timber harvesting operations. Object-oriented techniques were used to model and design the system. The front-end of the time study system resides on the MS Windows CE and the back-end is supported by MS Access. The system consists of three major components: a handheld system, data transfer interface, and data storage...

NEA Multi-Chamber Sample Return Container with Hermetic Sealing

NASA Technical Reports Server (NTRS)

Rafeek, Shaheed; Kong, Kin Yuen; Sadick, Shazad; Porter, Christopher C.

2000-01-01

A sample return container is being developed by Honeybee Robotics to receive samples from a derivative of the Champollion/ST4 Sample Acquisition and Transfer Mechanism or other samplers such as the 'Touch and Go' Surface Sampler (TGSS), and then hermetically seal the samples for a sample return mission. The container is enclosed in a phase change material (PCM) chamber to prevent phase change during return and re-entry to earth. This container is designed to operate passively with no motors and actuators. Using the rotation axis of the TGSS sampler for interfacing, transferring and sealing samples, the container consumes no electrical power and therefore minimizes sample temperature change. The circular container houses multiple isolated canisters, which will be sealed individually for samples acquired from different sites or depths. The TGSS based sampler indexes each canister to the sample transfer position, below the index interface for sample transfer. After sample transfer is completed, the sampler indexes a seal carrier, which lines up seals with the openings of the canisters. The sampler moves to the sealing interface and seals the sample canisters one by one. The sealing interface can be designed to work with C-seals, knife edge seals and cup seals. This sample return container is being developed by Honeybee Robotics in collaboration with the JPL Exploration Technology program. A breadboard system of the sample return container has been recently completed and tested. Additional information is contained in the original extended abstract.

Heat transfer across the interface between nanoscale solids and gas.

PubMed

Cheng, Chun; Fan, Wen; Cao, Jinbo; Ryu, Sang-Gil; Ji, Jie; Grigoropoulos, Costas P; Wu, Junqiao

2011-12-27

When solid materials and devices scale down in size, heat transfer from the active region to the gas environment becomes increasingly significant. We show that the heat transfer coefficient across the solid-gas interface behaves very differently when the size of the solid is reduced to the nanoscale, such as that of a single nanowire. Unlike for macroscopic solids, the coefficient is strongly pressure dependent above ∼10 Torr, and at lower pressures it is much higher than predictions of the kinetic gas theory. The heat transfer coefficient was measured between a single, free-standing VO(2) nanowire and surrounding air using laser thermography, where the temperature distribution along the VO(2) nanowire was determined by imaging its domain structure of metal-insulator phase transition. The one-dimensional domain structure along the nanowire results from the balance between heat generation by the focused laser and heat dissipation to the substrate as well as to the surrounding gas, and thus serves as a nanoscale power-meter and thermometer. We quantified the heat loss rate across the nanowire-air interface, and found that it dominates over all other heat dissipation channels for small-diameter nanowires near ambient pressure. As the heat transfer across the solid-gas interface is nearly independent of the chemical identity of the solid, the results reveal a general scaling relationship for gaseous heat dissipation from nanostructures of all solid materials, which is applicable to nanoscale electronic and thermal devices exposed to gaseous environments.

Macroscopic modeling of heat and water vapor transfer with phase change in dry snow based on an upscaling method: Influence of air convection

NASA Astrophysics Data System (ADS)

Calonne, N.; Geindreau, C.; Flin, F.

2015-12-01

At the microscopic scale, i.e., pore scale, dry snow metamorphism is mainly driven by the heat and water vapor transfer and the sublimation-deposition process at the ice-air interface. Up to now, the description of these phenomena at the macroscopic scale, i.e., snow layer scale, in the snowpack models has been proposed in a phenomenological way. Here we used an upscaling method, namely, the homogenization of multiple-scale expansions, to derive theoretically the macroscopic equivalent modeling of heat and vapor transfer through a snow layer from the physics at the pore scale. The physical phenomena under consideration are steady state air flow, heat transfer by conduction and convection, water vapor transfer by diffusion and convection, and phase change (sublimation and deposition). We derived three different macroscopic models depending on the intensity of the air flow considered at the pore scale, i.e., on the order of magnitude of the pore Reynolds number and the Péclet numbers: (A) pure diffusion, (B) diffusion and moderate convection (Darcy's law), and (C) strong convection (nonlinear flow). The formulation of the models includes the exact expression of the macroscopic properties (effective thermal conductivity, effective vapor diffusion coefficient, and intrinsic permeability) and of the macroscopic source terms of heat and vapor arising from the phase change at the pore scale. Such definitions can be used to compute macroscopic snow properties from 3-D descriptions of snow microstructures. Finally, we illustrated the precision and the robustness of the proposed macroscopic models through 2-D numerical simulations.

LES of stratified-wavy flows using novel near-interface treatment

NASA Astrophysics Data System (ADS)

Karnik, Aditya; Kahouadji, Lyes; Chergui, Jalel; Juric, Damir; Shin, Seungwon; Matar, Omar K.

2017-11-01

The pressure drop in horizontal stratified wavy flows is influenced by interfacial shear stress. The near-interface behavior of the lighter phase is akin to that near a moving wall. We employ a front-tracking code, Blue, to simulate and capture the near-interface behaviour of both phases. Blue uses a modified Smagorinsky LES model incorporating a novel near-interface treatment for the sub-grid viscosity, which is influenced by damping due to the wall-like interface, and enhancement of the turbulent kinetic energy (TKE) due to the interfacial waves. Simulations are carried out for both air-water and oil-water stratified configurations to demonstrate the applicability of the present method. The mean velocities and tangential Reynolds stresses are compared with experiments for both configurations. At the higher Re, the waves penetrate well into the buffer region of the boundary layer above the interface thus altering its dynamics. Previous attempts to capture the secondary structures associated with such flows using RANS or standard LES methodologies have been unsuccessful. The ability of the present method to reproduce these structures is due to the correct estimation of the near-interface TKE governing energy transfer from the normal to tangential directions. EPSRC, UK, MEMPHIS program Grant (EP/K003976/1), RAEng Research Chair (OKM).

Issues and prospects for the next generation of the spatial data transfer standard (SDTS)

USGS Publications Warehouse

Arctur, D.; Hair, D.; Timson, G.; Martin, E.P.; Fegeas, R.

1998-01-01

The Spatial Data Transfer Standard (SDTS) was designed to be capable of representing virtually any data model, rather than being a prescription for a single data model. It has fallen short of this ambitious goal for a number of reasons, which this paper investigates. In addition to issues that might have been anticipated in its design, a number of new issues have arisen since its initial development. These include the need to support explicit feature definitions, incremental update, value-added extensions, and change tracking within large, national databases. It is time to consider the next stage of evolution for SDTS. This paper suggests development of an Object Profile for SDTS that would integrate concepts for a dynamic schema structure, OpenGIS interface, and CORBA IDL.

Chemical reaction fouling model for single-phase heat transfer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Panchal, C.B.; Watkinson, A.P.

1993-08-01

A fouling model was developed on the premise that the chemical reaction for generation of precursor can take place in the bulk fluid, in the thermalboundary layer, or at the fluid/wall interface, depending upon the interactive effects of flu id dynamics, heat and mass transfer, and the controlling chemical reaction. The analysis was used to examine the experimental data for fouling deposition of polyperoxides produced by autoxidation of indene in kerosene. The effects of fluid and wall temperatures for two flow geometries were analyzed. The results showed that the relative effects of physical parameters on the fouling rate would differmore » for the three fouling mechanisms; therefore, it is important to identify the controlling mechanism in applying the closed-flow-loop data to industrial conditions.« less

Strain analysis of nanowire interfaces in multiscale composites

NASA Astrophysics Data System (ADS)

Malakooti, Mohammad H.; Zhou, Zhi; Spears, John H.; Shankwitz, Timothy J.; Sodano, Henry A.

2016-04-01

Recently, the reinforcement-matrix interface of fiber reinforced polymers has been modified through grafting nanostructures - particularly carbon nanotubes and ZnO nanowires - on to the fiber surface. This type of interface engineering has made a great impact on the development of multiscale composites that have high stiffness, interfacial strength, toughness, and vibrational damping - qualities that are mutually exclusive to a degree in most raw materials. Although the efficacy of such nanostructured interfaces has been established, the reinforcement mechanisms of these multiscale composites have not been explored. Here, strain transfer across a nanowire interphase is studied in order to gain a heightened understanding of the working principles of physical interface modification and the formation of a functional gradient. This problem is studied using a functionally graded piezoelectric interface composed of vertically aligned lead zirconate titanate nanowires, as their piezoelectric properties can be utilized to precisely control the strain on one side of the interface. The displacement and strain across the nanowire interface is captured using digital image correlation. It is demonstrated that the material gradient created through nanowires cause a smooth strain transfer from reinforcement phase into matrix phase that eliminates the stress concentration between these phases, which have highly mismatched elasticity.

Large Advanced Space Systems (LASS) computer-aided design program additions

NASA Technical Reports Server (NTRS)

Farrell, C. E.

1982-01-01

The LSS preliminary and conceptual design requires extensive iteractive analysis because of the effects of structural, thermal, and control intercoupling. A computer aided design program that will permit integrating and interfacing of required large space system (LSS) analyses is discussed. The primary objective of this program is the implementation of modeling techniques and analysis algorithms that permit interactive design and tradeoff studies of LSS concepts. Eight software modules were added to the program. The existing rigid body controls module was modified to include solar pressure effects. The new model generator modules and appendage synthesizer module are integrated (interfaced) to permit interactive definition and generation of LSS concepts. The mass properties module permits interactive specification of discrete masses and their locations. The other modules permit interactive analysis of orbital transfer requirements, antenna primary beam n, and attitude control requirements.

A stable and accurate partitioned algorithm for conjugate heat transfer

NASA Astrophysics Data System (ADS)

Meng, F.; Banks, J. W.; Henshaw, W. D.; Schwendeman, D. W.

2017-09-01

We describe a new partitioned approach for solving conjugate heat transfer (CHT) problems where the governing temperature equations in different material domains are time-stepped in an implicit manner, but where the interface coupling is explicit. The new approach, called the CHAMP scheme (Conjugate Heat transfer Advanced Multi-domain Partitioned), is based on a discretization of the interface coupling conditions using a generalized Robin (mixed) condition. The weights in the Robin condition are determined from the optimization of a condition derived from a local stability analysis of the coupling scheme. The interface treatment combines ideas from optimized-Schwarz methods for domain-decomposition problems together with the interface jump conditions and additional compatibility jump conditions derived from the governing equations. For many problems (i.e. for a wide range of material properties, grid-spacings and time-steps) the CHAMP algorithm is stable and second-order accurate using no sub-time-step iterations (i.e. a single implicit solve of the temperature equation in each domain). In extreme cases (e.g. very fine grids with very large time-steps) it may be necessary to perform one or more sub-iterations. Each sub-iteration generally increases the range of stability substantially and thus one sub-iteration is likely sufficient for the vast majority of practical problems. The CHAMP algorithm is developed first for a model problem and analyzed using normal-mode theory. The theory provides a mechanism for choosing optimal parameters in the mixed interface condition. A comparison is made to the classical Dirichlet-Neumann (DN) method and, where applicable, to the optimized-Schwarz (OS) domain-decomposition method. For problems with different thermal conductivities and diffusivities, the CHAMP algorithm outperforms the DN scheme. For domain-decomposition problems with uniform conductivities and diffusivities, the CHAMP algorithm performs better than the typical OS scheme with one grid-cell overlap. The CHAMP scheme is also developed for general curvilinear grids and CHT examples are presented using composite overset grids that confirm the theory and demonstrate the effectiveness of the approach.

A stable and accurate partitioned algorithm for conjugate heat transfer

DOE PAGES

Meng, F.; Banks, J. W.; Henshaw, W. D.; ...

2017-04-25

We describe a new partitioned approach for solving conjugate heat transfer (CHT) problems where the governing temperature equations in different material domains are time-stepped in a implicit manner, but where the interface coupling is explicit. The new approach, called the CHAMP scheme (Conjugate Heat transfer Advanced Multi-domain Partitioned), is based on a discretization of the interface coupling conditions using a generalized Robin (mixed) condition. The weights in the Robin condition are determined from the optimization of a condition derived from a local stability analysis of the coupling scheme. The interface treatment combines ideas from optimized-Schwarz methods for domain-decomposition problems togethermore » with the interface jump conditions and additional compatibility jump conditions derived from the governing equations. For many problems (i.e. for a wide range of material properties, grid-spacings and time-steps) the CHAMP algorithm is stable and second-order accurate using no sub-time-step iterations (i.e. a single implicit solve of the temperature equation in each domain). In extreme cases (e.g. very fine grids with very large time-steps) it may be necessary to perform one or more sub-iterations. Each sub-iteration generally increases the range of stability substantially and thus one sub-iteration is likely sufficient for the vast majority of practical problems. The CHAMP algorithm is developed first for a model problem and analyzed using normal-mode the- ory. The theory provides a mechanism for choosing optimal parameters in the mixed interface condition. A comparison is made to the classical Dirichlet-Neumann (DN) method and, where applicable, to the optimized- Schwarz (OS) domain-decomposition method. For problems with different thermal conductivities and dif- fusivities, the CHAMP algorithm outperforms the DN scheme. For domain-decomposition problems with uniform conductivities and diffusivities, the CHAMP algorithm performs better than the typical OS scheme with one grid-cell overlap. Lastly, the CHAMP scheme is also developed for general curvilinear grids and CHT ex- amples are presented using composite overset grids that confirm the theory and demonstrate the effectiveness of the approach.« less

DTK C/Fortran Interface Development for NEAMS FSI Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Slattery, Stuart R.; Lebrun-Grandie, Damien T.

This report documents the development of DataTransferKit (DTK) C and Fortran interfaces for fluid-structure-interaction (FSI) simulations in NEAMS. In these simulations, the codes Nek5000 and Diablo are being coupled within the SHARP framework to study flow-induced vibration (FIV) in reactor steam generators. We will review the current Nek5000/Diablo coupling algorithm in SHARP and the current state of the solution transfer scheme used in this implementation. We will then present existing DTK algorithms which may be used instead to provide an improvement in both flexibility and scalability of the current SHARP implementation. We will show how these can be used withinmore » the current FSI scheme using a new set of interfaces to the algorithms developed by this work. These new interfaces currently expose the mesh-free solution transfer algorithms in DTK, a C++ library, and are written in C and Fortran to enable coupling of both Nek5000 and Diablo in their native Fortran language. They have been compiled and tested on Cooley, the test-bed machine for Mira at ALCF.« less

Cascaded plasmon-plasmon coupling mediated energy transfer across stratified metal-dielectric nanostructures

PubMed Central

Golmakaniyoon, Sepideh; Hernandez-Martinez, Pedro Ludwig; Demir, Hilmi Volkan; Sun, Xiao Wei

2016-01-01

Surface plasmon (SP) coupling has been successfully applied to nonradiative energy transfer via exciton-plasmon-exciton coupling in conventionally sandwiched donor-metal film-acceptor configurations. However, these structures lack the desired efficiency and suffer poor photoemission due to the high energy loss. Here, we show that the cascaded exciton-plasmon-plasmon-exciton coupling in stratified architecture enables an efficient energy transfer mechanism. The overlaps of the surface plasmon modes at the metal-dielectric and dielectric-metal interfaces allow for strong cross-coupling in comparison with the single metal film configuration. The proposed architecture has been demonstrated through the analytical modeling and numerical simulation of an oscillating dipole near the stratified nanostructure of metal-dielectric-metal-acceptor. Consistent with theoretical and numerical results, experimental measurements confirm at least 50% plasmon resonance energy transfer enhancement in the donor-metal-dielectric-metal-acceptor compared to the donor-metal-acceptor structure. Cascaded plasmon-plasmon coupling enables record high efficiency for exciton transfer through metallic structures. PMID:27698422

Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase.

PubMed

Chen, Jia; Li, Ye-Fei; Sit, Patrick; Selloni, Annabella

2013-12-18

Titanium dioxide (TiO2) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron transfer (PCET), which is considered responsible for the large OER overpotential on TiO2. We use a periodic model of the TiO2/water interface that includes a slab of anatase TiO2 and explicit water molecules, sample the solvent configurations by first principles molecular dynamics, and determine the energy profiles of the two electronic states involved in the electron transfer (ET) by hybrid functional calculations. Our results suggest that the first PCET is sequential, with the ET following the proton transfer. The ET occurs via an inner sphere process, which is facilitated by a state in which one electronic hole is shared by the two oxygen ions involved in the transfer.

Engineering and Probing Topological Properties of Dirac Semimetal Films by Asymmetric Charge Transfer.

PubMed

Villanova, John W; Barnes, Edwin; Park, Kyungwha

2017-02-08

Dirac semimetals (DSMs) have topologically robust three-dimensional Dirac (doubled Weyl) nodes with Fermi-arc states. In heterostructures involving DSMs, charge transfer occurs at the interfaces, which can be used to probe and control their bulk and surface topological properties through surface-bulk connectivity. Here we demonstrate that despite a band gap in DSM films, asymmetric charge transfer at the surface enables one to accurately identify locations of the Dirac-node projections from gapless band crossings and to examine and engineer properties of the topological Fermi-arc surface states connecting the projections, by simulating adatom-adsorbed DSM films using a first-principles method with an effective model. The positions of the Dirac-node projections are insensitive to charge transfer amount or slab thickness except for extremely thin films. By varying the amount of charge transfer, unique spin textures near the projections and a separation between the Fermi-arc states change, which can be observed by gating without adatoms.

Photo-induced water oxidation at the aqueous GaN (101¯0) interface: Deprotonation kinetics of the first proton-coupled electron-transfer step

DOE PAGES

Ertem, Mehmed Z.; Kharche, Neerav; Batista, Victor S.; ...

2015-03-12

Photoeclectrochemical water splitting plays a key role in a promising path to the carbon-neutral generation of solar fuels. Wurzite GaN and its alloys ( e.g., GaN/ZnO and InGaN) are demonstrated photocatalysts for water oxidation, and they can drive the overall water splitting reaction when coupled with co-catalysts for proton reduction. In the present work, we investigate the water oxidation mechanism on the prototypical GaN (101¯0) surface using a combined ab initio molecular dynamics and molecular cluster model approach taking into account the role of water dissociation and hydrogen bonding within the first solvation shell of the hydroxylated surface. The investigationmore » of free-energy changes for the four proton-coupled electron-transfer (PCET) steps of the water oxidation mechanism shows that the first PCET step for the conversion of –Ga-OH to –Ga-O˙⁻ requires the highest energy input. We further examine the sequential PCETs, with the proton transfer (PT) following the electron transfer (ET), and find that photo-generated holes localize on surface –NH sites is thermodynamically more favorable than –OH sites. However, proton transfer from –OH sites with subsequent localization of holes on oxygen atoms is kinetically favored owing to hydrogen bonding interactions at the GaN (101¯0)–water interface. We find that the deprotonation of surface –OH sites is the limiting factor for the generation of reactive oxyl radical ion intermediates and consequently for water oxidation.« less

Numerical study on the effect of temperature oscillations on the crystallization front shape during Czochralski growth of gadolinium gallium garnet crystal

NASA Astrophysics Data System (ADS)

Faiez, Reza; Rezaei, Yazdan

2017-10-01

Time-dependent, finite volume method calculations of momentum and heat transfer were carried out to investigate the correlation between oscillatory convection and the crystallization front dynamics during the Czochralski (Cz) growth of an oxide material. The present modeling allows us to illustrate the modification of the interface shape during the time period of oscillation of the flow manifesting as the formation of a cold plume beneath the phase boundary. It was shown that the instability mechanism is associated with an irreversible dramatic change in the interface shape, which occurs at a critical Reynolds number significantly lower than that is predicted by the quasi-stationary global model analysis of the Cz growth system. The baroclinic term which appears in the vorticity equation in a rotating stratified fluid is used to describe the numerical results of the model. The properties of the thermal waves were studied in the monitoring points located nearby the interface. The waves are regular but not in fact vertically correlated as observed in the case of baroclinic waves. The Rayleigh-Benard dynamics is suggested to be the predominant mechanism even though the instability is primarily baroclinic.

Image transfer properties by photonic crystal slab with negative refractive index

NASA Astrophysics Data System (ADS)

Chen, Hongbo; Chen, Xiaoshuang; Zhou, Renlong; Lu, Wei

2008-04-01

We have studied the properties of image transferred by photonic crystal (PhC) slab with negative refractive index n=-1 and confirmed the negative refractive phonomenon, but not found the saturated image properties as expected. It is found that real images will not be formed when the source distance larger than the thickness of PhC, and the transferred images are virtual images. Furthermore, comparing the quality of images transferred by a PhC slab and a cascaded stack of photonic crystal slab (CSPS), we found that the transferred images are distorted in both situations. The image resolution is good along the direction parallel to the slab interface, but bad along the direction normal to the slab interface. Simulation results show that the image formed by a CSPS is no better than a PhC slab.

ViDI: Virtual Diagnostics Interface. Volume 2; Unified File Format and Web Services as Applied to Seamless Data Transfer

NASA Technical Reports Server (NTRS)

Fleming, Gary A. (Technical Monitor); Schwartz, Richard J.

2004-01-01

The desire to revolutionize the aircraft design cycle from its currently lethargic pace to a fast turn-around operation enabling the optimization of non-traditional configurations is a critical challenge facing the aeronautics industry. In response, a large scale effort is underway to not only advance the state of the art in wind tunnel testing, computational modeling, and information technology, but to unify these often disparate elements into a cohesive design resource. This paper will address Seamless Data Transfer, the critical central nervous system that will enable a wide variety of varied components to work together.

(LaTiO3)n/(LaVO3)n as a model system for unconventional charge transfer and polar metallicity

NASA Astrophysics Data System (ADS)

Weng, Yakui; Zhang, Jun-Jie; Gao, Bin; Dong, Shuai

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density-functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO3)n/(LaVO3)n magnetic superlattices. By considering lattice distortion and dimensional effect, many interesting interfacial physics have been found in the n = 1 superlattice, e.g. magnetic phase transition, unconventional charge transfer, and metal-insulator transition. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the n = 2 superlattice.

The boundary integral theory for slow and rapid curved solid/liquid interfaces propagating into binary systems

NASA Astrophysics Data System (ADS)

Galenko, Peter K.; Alexandrov, Dmitri V.; Titova, Ekaterina A.

2018-01-01

The boundary integral method for propagating solid/liquid interfaces is detailed with allowance for the thermo-solutal Stefan-type models. Two types of mass transfer mechanisms corresponding to the local equilibrium (parabolic-type equation) and local non-equilibrium (hyperbolic-type equation) solidification conditions are considered. A unified integro-differential equation for the curved interface is derived. This equation contains the steady-state conditions of solidification as a special case. The boundary integral analysis demonstrates how to derive the quasi-stationary Ivantsov and Horvay-Cahn solutions that, respectively, define the paraboloidal and elliptical crystal shapes. In the limit of highest Péclet numbers, these quasi-stationary solutions describe the shape of the area around the dendritic tip in the form of a smooth sphere in the isotropic case and a deformed sphere along the directions of anisotropy strength in the anisotropic case. A thermo-solutal selection criterion of the quasi-stationary growth mode of dendrites which includes arbitrary Péclet numbers is obtained. To demonstrate the selection of patterns, computational modelling of the quasi-stationary growth of crystals in a binary mixture is carried out. The modelling makes it possible to obtain selected structures in the form of dendritic, fractal or planar crystals. This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Emerge - A Python environment for the modeling of subsurface transfers

NASA Astrophysics Data System (ADS)

Lopez, S.; Smai, F.; Sochala, P.

2014-12-01

The simulation of subsurface mass and energy transfers often relies on specific codes that were mainly developed using compiled languages which usually ensure computational efficiency at the expense of relatively long development times and relatively rigid software. Even if a very detailed, possibly graphical, user-interface is developed the core numerical aspects are rarely accessible and the smallest modification will always need a compilation step. Thus, user-defined physical laws or alternative numerical schemes may be relatively difficult to use. Over the last decade, Python has emerged as a popular and widely used language in the scientific community. There already exist several libraries for the pre and post-treatment of input and output files for reservoir simulators (e.g. pytough). Development times in Python are considerably reduced compared to compiled languages, and programs can be easily interfaced with libraries written in compiled languages with several comprehensive numerical libraries that provide sequential and parallel solvers (e.g. PETSc, Trilinos…). The core objective of the Emerge project is to explore the possibility to develop a modeling environment in full Python. Consequently, we are developing an open python package with the classes/objects necessary to express, discretize and solve the physical problems encountered in the modeling of subsurface transfers. We heavily relied on Python to have a convenient and concise way of manipulating potentially complex concepts with a few lines of code and a high level of abstraction. Our result aims to be a friendly numerical environment targeting both numerical engineers and physicist or geoscientists with the possibility to quickly specify and handle geometries, arbitrary meshes, spatially or temporally varying properties, PDE formulations, boundary conditions…

77 FR 48514 - Certain New Chemicals; Receipt and Status Information

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-14

... emission; Use as an additive for electromagnetic interface (EMI) shielding; Use as a pigment; use as a... additive for heat transfer and thermal emission; Use as an additive for electromagnetic interface (EMI... electromagnetic interface (EMI) shielding; Use as a pigment; Use as a functional additive in composites and paints...

A rotating electrical transfer device

NASA Technical Reports Server (NTRS)

Porter, R. S.

1985-01-01

The design, development, and performance characteristics of two roll ring configurations - a roll ring being a device used in transferring electrical energy across a continuously rotating or oscillating interface through one or more flexible rolling contacts, or flexures are described. Emphasis is placed on the design problems and solutions encountered during development in the areas of flexure fatigue, contact electroplating, electrical noise, and control of interface geometry. Also, the present status of each configuration is summarized.

Gas Flow and Ion Transfer in Heated ESI Capillary Interfaces

NASA Astrophysics Data System (ADS)

Bernier, Laurent; Pinfold, Harry; Pauly, Matthias; Rauschenbach, Stephan; Reiss, Julius

2018-02-01

Transfer capillaries are the preferred means to transport ions, generated by electrospray ionization, from ambient conditions to vacuum. During the transfer of ions through the narrow, long tubes into vacuum, substantial losses are typical. However, recently it was demonstrated that these losses can be avoided altogether. To understand the experimental observation and provide a general model for the ion transport, here, we investigate the ion transport through capillaries by numerical simulation of interacting ions. The simulation encompasses all relevant factors, such as space charge, diffusion, gas flow, and heating. Special attention is paid to the influence of the gas flow on the transmission and especially the change imposed by heating. The gas flow is modeled by a one-dimensional gas dynamics description. A large number of ions are treated as point particles in this gas flow. This allows to investigate the influence of the capillary heating on the gas flow and by this on the ion transport. The results are compared with experimental findings. [Figure not available: see fulltext.

Mathematical Modeling of Decarburization in Levitated Fe-Cr-C Droplets

NASA Astrophysics Data System (ADS)

Gao, Lei; Shi, Zhe; Yang, Yindong; Li, Donghui; Zhang, Guifang; McLean, Alexander; Chattopadhyay, Kinnor

2018-04-01

Using carbon dioxide to replace oxygen as an alternative oxidant gas has proven to be a viable solution in the decarburization process, with potential for industrial applications. In a recent study, the transport phenomena governing the carbon dioxide decarburization process through the use of electromagnetic levitation (EML) was examined. CO2/CO mass transfer was found to be the principal reaction rate control step, as a result gas diffusion has gained significant attention. In the present study, gas diffusion during decarburization process was investigated using computational fluid dynamics (CFD) modeling coupled with chemical reactions. The resulting model was verified through experimental data in a published paper, and employed to provide insights on phenomena typically unobservable through experiments. Based on the results, a new correction of the Frössling equation was presented which better represents the mass transfer phenomena at the metal-gas interface within the range of this research.

Experimental determination of surface heat transfer coefficient in a dry ice-ethanol cooling bath using a numerical approach.

PubMed

Santos, M V; Sansinena, M; Zaritzky, N; Chirife, J

BACKGROUND: Dry ice-ethanol bath (-78 degree C) have been widely used in low temperature biological research to attain rapid cooling of samples below freezing temperature. The prediction of cooling rates of biological samples immersed in dry ice-ethanol bath is of practical interest in cryopreservation. The cooling rate can be obtained using mathematical models representing the heat conduction equation in transient state. Additionally, at the solid cryogenic-fluid interface, the knowledge of the surface heat transfer coefficient (h) is necessary for the convective boundary condition in order to correctly establish the mathematical problem. The study was to apply numerical modeling to obtain the surface heat transfer coefficient of a dry ice-ethanol bath. A numerical finite element solution of heat conduction equation was used to obtain surface heat transfer coefficients from measured temperatures at the center of polytetrafluoroethylene and polymethylmetacrylate cylinders immersed in a dry ice-ethanol cooling bath. The numerical model considered the temperature dependence of thermophysical properties of plastic materials used. A negative linear relationship is observed between cylinder diameter and heat transfer coefficient in the liquid bath, the calculated h values were 308, 135 and 62.5 W/(m 2 K) for PMMA 1.3, PTFE 2.59 and 3.14 cm in diameter, respectively. The calculated heat transfer coefficients were consistent among several replicates; h in dry ice-ethanol showed an inverse relationship with cylinder diameter.

PREFACE: Functionalized Liquid Liquid Interfaces

NASA Astrophysics Data System (ADS)

Girault, Hubert; Kornyshev, Alexei A.; Monroe, Charles W.; Urbakh, Michael

2007-09-01

Most natural processes take place at interfaces. For this reason, surface science has been a focal point of modern research. At solid-liquid interfaces one can induce various species to adsorb or react, and thus may study interactions between the substrate and adsorbates, kinetic processes, optical properties, etc. Liquid-liquid interfaces, formed by immiscible liquids such as water and oil, have a number of distinctive features. Both sides of the interface are amenable to detailed physical and chemical analysis. By chemical or electrochemical means, metal or semiconductor nanoparticles can be formed or localised at the interface. Surfactants can be used to tailor surface properties, and also to place organic molecular or supermolecular constructions at the boundary between the liquids. Electric fields can be used to drive ions from one fluid to another, or even change the shape of the interface itself. In many cases, both liquids are optically transparent, making functionalized liquid-liquid interfaces promising for various optical applications based on the transmission or reflection of light. An advantage common to most of these systems is self-assembly; because a liquid-liquid interface is not mechanically constrained like a solid-liquid interface, it can easily access its most stable state, even after it has been driven far from equilibrium. This special issue focuses on four modes of liquid-liquid interfacial functionalization: the controlled adsorption of molecules or nanoparticles, the formation of adlayers or films, electrowetting, and ion transfer or interface-localized reactions. Interfacial adsorption can be driven electrically, chemically, or mechanically. The liquid-liquid interface can be used to study how anisotropic particles orient at a surface under the influence of a field, how surfactants interact with other adsorbates, and how nanoparticles aggregate; the transparency of the interface also makes the chirality of organic adsorbates amenable to optical study. Film formation goes a step beyond adsorption; some surfactants form monolayers or multilayers at the interface. A polymer microfilm or a polymer-particle matrix can be synthesized at the liquid-liquid boundary. Such films exhibit unique adsorption and ion-intercalation properties of their own. Electrowetting refers broadly to the phenomenon in which an applied voltage modulates the shape of a liquid-liquid interface, essentially by altering the surface tension. Electric fields can be used to induce droplets on solid substrates to change shape, or to affect the structure of liquid-liquid emulsions. Various chemical reactions can be performed at the liquid-liquid boundary. Liquid-liquid microelectrodes allow detailed study of ion-transfer kinetics at the interface. Photochemical processes can also be used to control the conformations of molecules adsorbed at the interface. But how much precise control do we actually have on the state of the interfacial region? Several contributions to this issue address a system which has been studied for decades in electrochemistry, but remains essentially unfamilar to physicists. This is the interface between two immiscible electrolytic solutions (ITIES), a progressing interdisciplinary field in which condensed-matter physics and physical chemistry meet molecular electrochemistry. Why is it so exciting? The reason is simple. The ITIES is chargeable: when positioned between two electrodes it can be polarized, and back- to-back electrical double layers form on both sides of the liquid-liquid interface. Importantly, the term immiscible refers not only to oil and water but also to the electrolytes. Inorganic electrolytes, such as alkali halides, tend to stay in water, whereas organic electrolytes, such as tetrabutylammonium tetraphenylborate, stay in oil. This behaviour arises because energies of the order of 0.2-0.3 eV are needed to drive ions across the interface. As long as these free energies of transfer are not exceeded by the external potential bias, the ITIES works as an 'electrode'; there is no traffic of ions across it. Thus the interface can sustain fields of the order of 106 V/cm, which are localized in a nanoscopic layer near the interface. This gives many new options for building various kinds of electrically tunable self assembled moloecular devices. Through the years, ITIES have been considered by electrochemists as a popular biomimetic model system, or for studies of interfacial reaction kinetics; ITIES were also used in industrial phase-transfer catalysis. Recently, this system has opened up new options for nano-scale engineering of functional assemblies (for dense information storage, efficient energy conversion, light-harvesting, and miniaturized sensors), which justifies its presentation in this issue.

Chemical strain-dependent two-dimensional transport at R AlO 3 / SrTiO 3 interfaces ( R = La , Nd , Sm , and Gd )

DOE PAGES

Li, Chen; Shen, Xuan; Yang, Yurong; ...

2016-12-27

Perovskite RAlO 3 (R = La, Nd, Sm, and Gd) films have been deposited epitaxially on (001) TiO 2-terminated SrTiO 3 substrates. In this paper, it is observed that the two-dimensional transport characteristics at the RAlO 3/SrTiO 3 interfaces are very sensitive to the species of rare-earth element, that is to chemical strain. Although electron energy loss spectroscopy measurements show that electron transfer occurs in all the four polar/nonpolar heterostructures, the amount of electrons transferred across SmAlO 3/SrTiO 3 and GdAlO 3/SrTiO 3 interfaces are much less than those across LaAlO 3/SrTiO 3 and NdAlO 3/SrTiO 3 interfaces. First-principles calculationsmore » reveal the competition between ionic polarization and electronic polarization in the polar layers in compensating the build-in polarization due to the polar discontinuity at the interface. Finally, in particular, a large ionic polarization is found in SmAlO 3/SrTiO 3 and GdAlO 3/SrTiO 3 systems (which experience the largest tensile epitaxial strain), hence reducing the amount of electrons transferred.« less

Inorganic Polymer Matrix Composite Strength Related to Interface Condition

PubMed Central

Radford, Donald W.; Grabher, Andrew; Bridge, John

2009-01-01

Resin transfer molding of an inorganic polymer binder was successfully demonstrated in the preparation of ceramic fiber reinforced engine exhaust valves. Unfortunately, in the preliminary processing trials, the resulting composite valves were too brittle for in-engine evaluation. To address this limited toughness, the effectiveness of a modified fiber-matrix interface is investigated through the use of carbon as a model material fiber coating. After sequential heat treatments composites molded from uncoated and carbon-coated fibers are compared using room temperature 3-point bend testing. Carbon-coated Nextel fiber reinforced geopolymer composites demonstrated a 50% improvement in strength, versus that of the uncoated fiber reinforced composites, after the 250 °C postcure.

Heat transfer enhancement in a lithium-ion cell through improved material-level thermal transport

NASA Astrophysics Data System (ADS)

Vishwakarma, Vivek; Waghela, Chirag; Wei, Zi; Prasher, Ravi; Nagpure, Shrikant C.; Li, Jianlin; Liu, Fuqiang; Daniel, Claus; Jain, Ankur

2015-12-01

While Li-ion cells offer excellent electrochemical performance for several applications including electric vehicles, they also exhibit poor thermal transport characteristics, resulting in reduced performance, overheating and thermal runaway. Inadequate heat removal from Li-ion cells originates from poor thermal conductivity within the cell. This paper identifies the rate-limiting material-level process that dominates overall thermal conduction in a Li-ion cell. Results indicate that thermal characteristics of a Li-ion cell are largely dominated by heat transfer across the cathode-separator interface rather than heat transfer through the materials themselves. This interfacial thermal resistance contributes around 88% of total thermal resistance in the cell. Measured value of interfacial resistance is close to that obtained from theoretical models that account for weak adhesion and large acoustic mismatch between cathode and separator. Further, to address this problem, an amine-based chemical bridging of the interface is carried out. This is shown to result in in four-times lower interfacial thermal resistance without deterioration in electrochemical performance, thereby increasing effective thermal conductivity by three-fold. This improvement is expected to reduce peak temperature rise during operation by 60%. By identifying and addressing the material-level root cause of poor thermal transport in Li-ion cells, this work may contributes towards improved thermal performance of Li-ion cells.

A theory-based model of translation practices in public health participatory research.

PubMed

Clavier, Carole; Sénéchal, Yan; Vibert, Stéphane; Potvin, Louise

2012-06-01

This article explores the innovative practices of actors specifically mandated to support interactions between academic researchers and their partners from the community during public health participatory research. Drawing on the concept of translation as developed in actor-network theory and found in the literature on knowledge transfer and the sociology of intermediate actors, we build a theory-based model of the translation practices developed by these actors at the interface between community and university. We refine this model by using it to analyse material from two focus groups comprising participants purposively selected because they work at the nexus between research and practice. Our model of translation practices includes cognitive (dealing with the contents of the research), strategic (geared to facilitating the research process and balancing power relationships among the partners) and logistic practices (the hands-on tasks of coordination). Combined, these three types of translation practices demonstrate that actors working at the interface in participatory research contribute to multidirectional exchanges and the co-construction of knowledge among research partners. Beyond the case of participatory research, theorising translation practices helps understand how knowledge is produced at the interface between academic and experiential (or lay) knowledge. © 2011 The Authors. Sociology of Health & Illness © 2011 Foundation for the Sociology of Health & Illness/Blackwell Publishing Ltd.

Modeling Nitrogen Fate and Transport at the Sediment-Water ...

EPA Pesticide Factsheets

Diffusive mass transfer at media interfaces exerts control on the fate and transport of pollutants originating from agricultural and urban landscapes and affects the con-ditions of water bodies. Diffusion is essentially a physical process affecting the distribution and fate of various environmental pollutants such as nutrients, pesticides, metals, PCBs, PAHs, etc. Environmental problems caused by excessive use of agricultural chemicals (e.g., pesticides and fertilizers) and improper discharge of industrial waste and fuel leaks are all influenced by the diffusive nature of pollutants in the environment. Eutrophication is one such environmental problem where the sediment-water interface exerts a significant physical and geochemical control on the eutrophic condition of the stressed water body. Exposure of streams and lakes to contaminated sediment is another common environmental problem whereby transport of the contaminant (PCBs, PAHs, and other organic contaminants) across the sediment water can increase the risk for exposure to the chemicals and pose a significant health hazard to aquatic life and human beings. This chapter presents analytical and numerical models describing fate and transport phenomena at the sediment-water interface in freshwater ecosystems, with the primary focus on nitrogen cycling and the applicability of the models to real-world environmental problems and challenges faced in their applications. The first model deals with nitrogen cycling

On the primary spacing and microsegregation of cellular dendrites in laser deposited Ni-Nb alloys

NASA Astrophysics Data System (ADS)

Ghosh, Supriyo; Ma, Li; Ofori-Opoku, Nana; Guyer, Jonathan E.

2017-09-01

In this study, an alloy phase-field model is used to simulate solidification microstructures at different locations within a solidified molten pool. The temperature gradient G and the solidification velocity V are obtained from a macroscopic heat transfer finite element simulation and provided as input to the phase-field model. The effects of laser beam speed and the location within the melt pool on the primary arm spacing and on the extent of Nb partitioning at the cell tips are investigated. Simulated steady-state primary spacings are compared with power law and geometrical models. Cell tip compositions are compared to a dendrite growth model. The extent of non-equilibrium interface partitioning of the phase-field model is investigated. Although the phase-field model has an anti-trapping solute flux term meant to maintain local interface equilibrium, we have found that during simulations it was insufficient at maintaining equilibrium. This is due to the fact that the additive manufacturing solidification conditions fall well outside the allowed limits of this flux term.

Equilibrium lithium-ion transport between nanocrystalline lithium-inserted anatase TiO2 and the electrolyte.

PubMed

Ganapathy, Swapna; van Eck, Ernst R H; Kentgens, Arno P M; Mulder, Fokko M; Wagemaker, Marnix

2011-12-23

The power density of lithium-ion batteries requires the fast transfer of ions between the electrode and electrolyte. The achievable power density is directly related to the spontaneous equilibrium exchange of charged lithium ions across the electrolyte/electrode interface. Direct and unique characterization of this charge-transfer process is very difficult if not impossible, and consequently little is known about the solid/liquid ion transfer in lithium-ion-battery materials. Herein we report the direct observation by solid-state NMR spectroscopy of continuous lithium-ion exchange between the promising nanosized anatase TiO(2) electrode material and the electrolyte. Our results reveal that the energy barrier to charge transfer across the electrode/electrolyte interface is equal to or greater than the barrier to lithium-ion diffusion through the solid anatase matrix. The composition of the electrolyte and in turn the solid/electrolyte interface (SEI) has a significant effect on the electrolyte/electrode lithium-ion exchange; this suggests potential improvements in the power of batteries by optimizing the electrolyte composition. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Tunable Interfacial Thermal Conductance by Molecular Dynamics

NASA Astrophysics Data System (ADS)

Shen, Meng

We study the mechanism of tunable heat transfer through interfaces between solids using a combination of non-equilibrium molecular dynamics simulation (NEMD), vibrational mode analysis and wave packet simulation. We investigate how heat transfer through interfaces is affected by factors including pressure, interfacial modulus, contact area and interfacial layer thickness, with an overreaching goal of developing fundamental knowledge that will allow one to tailor thermal properties of interfacial materials. The role of pressure and interfacial stiffness is unraveled by our studies on an epitaxial interface between two Lennard-Jones (LJ) crystals. The interfacial stiffness is varied by two different methods: (i) indirectly by applying pressure which due to anharmonic nature of bonding, increases interfacial stiffness, and (ii) directly by changing the interfacial bonding strength by varying the depth of the potential well of the LJ potential. When the interfacial bonding strength is low, quantitatively similar behavior to pressure tuning is observed when the interfacial thermal conductance is increased by directly varying the potential-well depth parameter of the LJ potential. By contrast, when the interfacial bonding strength is high, thermal conductance is almost pressure independent, and even slightly decreases with increasing pressure. This decrease can be explained by the change in overlap between the vibrational densities of states of the two crystalline materials. The role of contact area is studied by modeling structures comprised of Van der Waals junctions between single-walled nanotubes (SWCNT). Interfacial thermal conductance between SWCNTs is obtained from NEMD simulation as a function of crossing angle. In this case the junction conductance per unit area is essentially a constant. By contrast, interfacial thermal conductance between multiwalled carbon nanotubes (MWCNTs) is shown to increase with diameter of the nanotubes by recent experimental studies [1]. To elucidate this behavior we studied a simplified model comprised of an interface between two stacks of graphene ribbons to mimic the contact between multiwalled nanotubes. Our results, in agreement with experiment, show that the interfacial thermal conductance indeed increases with the number of graphene layers, corresponding to larger diameter and larger number of walls in MWCNT. The role of interfacial layer thickness is investigated by modeling a system of a few layers of graphene sandwiched between two silicon slabs. We show, by wave packet simulation and by theoretical calculation of a spring-mass model, that the transmission coefficient of individual vibrational modes is strongly dependent on the frequency and the number of graphene layers due to coherent interference effects; by contrast, the interfacial thermal conductance obtained in NEMD simulation, which represents an integral over all phonons, is essentially independent of the number of graphene layers, in agreement with recent experiments. Furthermore, when we heat one atomic layer of graphene directly, the effective interfacial conductance associated with heat dissipation to the silicon substrate is very small. We attribute this to the resistance associated with heat transfer between high and low frequency phonon modes within graphene. Finally, we also replaced graphene layers by a few WSe2 sheets and observed that interfacial thermal resistance of a Si/n-WSe2/Si structure increases linearly with interface thickness at least for 1 < n <= 20, indicating diffusive heat transfer mechanism, in contrast to ballistic behavior of a few graphene layers. The corresponding thermal conductivity (0.048 W m-1 K-1) of a few WSe2 layers is rather small. By comparing phonon dispersion of graphene layers and WSe2 sheets, we attribute the diffusive behavior of a few WSe2 sheets to abundant optical phonons at low and medium frequencies leading to very short mean free path. Our computational studies of effects of pressure and structural properties on interfacial thermal conductance provide fundamental insights for tunable heat transfer in nanostructures. [1] Professor D. Y. Li from University of Vanderbilt, private communication (Nov. 14, 2011).

A conserved αβ transmembrane interface forms the core of a compact T-cell receptor–CD3 structure within the membrane

PubMed Central

Krshnan, Logesvaran; Park, Soohyung; Im, Wonpil; Call, Melissa J.; Call, Matthew E.

2016-01-01

The T-cell antigen receptor (TCR) is an assembly of eight type I single-pass membrane proteins that occupies a central position in adaptive immunity. Many TCR-triggering models invoke an alteration in receptor complex structure as the initiating event, but both the precise subunit organization and the pathway by which ligand-induced alterations are transferred to the cytoplasmic signaling domains are unknown. Here, we show that the receptor complex transmembrane (TM) domains form an intimately associated eight-helix bundle organized by a specific interhelical TCR TM interface. The salient features of this core structure are absolutely conserved between αβ and γδ TCR sequences and throughout vertebrate evolution, and mutations at key interface residues caused defects in the formation of stable TCRαβ:CD3δε:CD3γε:ζζ complexes. These findings demonstrate that the eight TCR–CD3 subunits form a compact and precisely organized structure within the membrane and provide a structural basis for further investigation of conformationally regulated models of transbilayer TCR signaling. PMID:27791034

A conserved αβ transmembrane interface forms the core of a compact T-cell receptor-CD3 structure within the membrane.

PubMed

Krshnan, Logesvaran; Park, Soohyung; Im, Wonpil; Call, Melissa J; Call, Matthew E

2016-10-25

The T-cell antigen receptor (TCR) is an assembly of eight type I single-pass membrane proteins that occupies a central position in adaptive immunity. Many TCR-triggering models invoke an alteration in receptor complex structure as the initiating event, but both the precise subunit organization and the pathway by which ligand-induced alterations are transferred to the cytoplasmic signaling domains are unknown. Here, we show that the receptor complex transmembrane (TM) domains form an intimately associated eight-helix bundle organized by a specific interhelical TCR TM interface. The salient features of this core structure are absolutely conserved between αβ and γδ TCR sequences and throughout vertebrate evolution, and mutations at key interface residues caused defects in the formation of stable TCRαβ:CD3δε:CD3γε:ζζ complexes. These findings demonstrate that the eight TCR-CD3 subunits form a compact and precisely organized structure within the membrane and provide a structural basis for further investigation of conformationally regulated models of transbilayer TCR signaling.

Effect of accelerated crucible rotation on melt composition in high-pressure vertical Bridgman growth of cadmium zinc telluride

NASA Astrophysics Data System (ADS)

Yeckel, Andrew; Derby, Jeffrey J.

2000-02-01

Three-dimensional axisymmetric, time-dependent simulations of the high-pressure vertical Bridgman growth of large-diameter cadmium zinc telluride are performed to study the effect of accelerated crucible rotation (ACRT) on crystal growth dynamics. The model includes details of heat transfer, melt convection, solid-liquid interface shape, and dilute zinc segregation. Application of ACRT greatly improves mixing in the melt, but causes an overall increased deflection of the solid-liquid interface. The flow exhibits a Taylor-Görtler instability at the crucible sidewall, which further enhances melt mixing. The rate of mixing depends strongly on the length of the ACRT cycle, with an optimum half-cycle length between 2 and 4 Ekman time units. Significant melting of the crystal occurs during a portion of the rotation cycle, caused by periodic reversal of the secondary flow at the solid-liquid interface, indicating the possibility of compositional striations.

Photochemistry of the α-Al 2O 3-PETN interface

DOE PAGES

Tsyshevsky, Roman V.; Zverev, Anton; Mitrofanov, Anatoly; ...

2016-02-29

Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al 2O 3-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C 5H 8N 4O 12) and a wide band gap aluminum oxide (α-Al 2O 3) substrate. The first principles modeling is used to deconstruct and interpret the α-Al 2O 3-PETN absorption spectrum that has distinct peaks attributed to surface F 0-centers and surfacePETN transitions. We predict the low energy α-Al 2O 3 F 0-centerPETN transition, producing the excited triplet state, and α-Al 2O 3 F- 0-centerPETN charge transfer, generating the PETN anion radical. This impliesmore » that irradiation by commonly used lasers can easily initiate photodecomposition of both excited and charged PETN at the interface. As a result, the feasible mechanism of the photodecomposition is proposed.« less

Investigation the evaporation-condensation problem by means of the joint numerical solution of the Boltzmann kinetic equation and interface modelling

NASA Astrophysics Data System (ADS)

Shiskova, I. N.; Kryukov, A. P.; Levashov, V. Yu

2017-11-01

The paper is devoted to research of the heat and mass transfer processes in liquid and vapor phase on the basis of the uniform approach assuming the through description of liquid, interface and vapor. Multiparticles interactions in liquid will be taken into account. The problem is studied when temperature in the depth of liquid differs from temperature in the vapor region. In this case there are both mass flux and heat flux. The study of influence of the correlations resulting from interactions of molecules set in thin near-surface liquid layers and an interface on intensity of evaporation is made. As a result of calculations the equilibrium line of the liquid-vapor saturation is obtained, which corresponds good enough with experimental data. Distributions of density, temperature, pressure, heat and mass fluxes, both in a liquid and in vapor are also presented.

A pentacene monolayer trapped between graphene and a substrate.

PubMed

Zhang, Qicheng; Peng, Boyu; Chan, Paddy Kwok Leung; Luo, Zhengtang

2015-09-21

A self-assembled pentacene monolayer can be fabricated between the solid-solid interface of few-layered graphene (FLG) and the mica substrate, through a diffusion-spreading method. By utilizing a transfer method that allows us to sandwich pentacene between graphene and mica, followed by controlled annealing, we enabled the diffused pentacene to be trapped in the interfaces and led to the formation of a stable monolayer. We found that the formation of a monolayer is kinetically favored by using a 2D Ising lattice gas model for pentacene trapped between the graphene-substrate interfaces. This kinetic Monte Carlo simulation results indicate that, due to the graphene substrate enclosure, the spreading of the first layer proceeds faster than the second layer, as the kinetics favors the filling of voids by molecules from the second layer. This graphene assisted monolayer assembly method provides a new avenue for the fabrication of two-dimensional monolayer structures.

Smoothed particle hydrodynamics method for evaporating multiphase flows.

PubMed

Yang, Xiufeng; Kong, Song-Charng

2017-09-01

The smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows; however, its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating multiphase flows. The present SPH method can simulate the heat and mass transfers across the liquid-gas interfaces. The conservation equations of mass, momentum, and energy were reformulated based on SPH, then were used to govern the fluid flow and heat transfer in both the liquid and gas phases. The continuity equation of the vapor species was employed to simulate the vapor mass fraction in the gas phase. The vapor mass fraction at the interface was predicted by the Clausius-Clapeyron correlation. An evaporation rate was derived to predict the mass transfer from the liquid phase to the gas phase at the interface. Because of the mass transfer across the liquid-gas interface, the mass of an SPH particle was allowed to change. Alternative particle splitting and merging techniques were developed to avoid large mass difference between SPH particles of the same phase. The proposed method was tested by simulating three problems, including the Stefan problem, evaporation of a static drop, and evaporation of a drop impacting a hot surface. For the Stefan problem, the SPH results of the evaporation rate at the interface agreed well with the analytical solution. For drop evaporation, the SPH result was compared with the result predicted by a level-set method from the literature. In the case of drop impact on a hot surface, the evolution of the shape of the drop, temperature, and vapor mass fraction were predicted.

Theoretical analysis for condensation heat transfer of binary refrigerant mixtures with annular flow in horizontal mini-tubes

NASA Astrophysics Data System (ADS)

Zhang, Hui-Yong; Li, Jun-Ming; Sun, Ji-Liang; Wang, Bu-Xuan

2016-01-01

A theoretical model is developed for condensation heat transfer of binary refrigerant mixtures in mini-tubes with diameter about 1.0 mm. Condensation heat transfer of R410A and R32/R134a mixtures at different mass fluxes and saturated temperatures are analyzed, assuming that the phase flow pattern is annular flow. The results indicate that there exists a maximum interface temperature at the beginning of condensation process for azeotropic and zeotropic mixtures and the corresponding vapor quality to the maximum value increases with mass flux. The effects of mass flux, heat flux, surface tension and tube diameter are analyzed. As expected, the condensation heat transfer coefficients increase with mass flux and vapor quality, and increase faster in high vapor quality region. It is found that the effects of heat flux and surface tension are not so obvious as that of tube diameter. The characteristics of condensation heat transfer of zeotropic mixtures are consistent to those of azeotropic refrigerant mixtures. The condensation heat transfer coefficients increase with the concentration of the less volatile component in binary mixtures.

Stabilization of non-productive conformations underpins rapid electron transfer to electron-transferring flavoprotein.

PubMed

Toogood, Helen S; van Thiel, Adam; Scrutton, Nigel S; Leys, David

2005-08-26

Crystal structures of protein complexes with electron-transferring flavoprotein (ETF) have revealed a dual protein-protein interface with one region serving as anchor while the ETF FAD domain samples available space within the complex. We show that mutation of the conserved Glu-165beta in human ETF leads to drastically modulated rates of interprotein electron transfer with both medium chain acyl-CoA dehydrogenase and dimethylglycine dehydrogenase. The crystal structure of free E165betaA ETF is essentially identical to that of wild-type ETF, but the crystal structure of the E165betaA ETF.medium chain acyl-CoA dehydrogenase complex reveals clear electron density for the FAD domain in a position optimal for fast interprotein electron transfer. Based on our observations, we present a dynamic multistate model for conformational sampling that for the wild-type ETF. medium chain acyl-CoA dehydrogenase complex involves random motion between three distinct positions for the ETF FAD domain. ETF Glu-165beta plays a key role in stabilizing positions incompatible with fast interprotein electron transfer, thus ensuring high rates of complex dissociation.

Study on solid liquid interface heat transfer of PCM under simultaneous charging and discharging (SCD) in horizontal cylinder annulus

NASA Astrophysics Data System (ADS)

Omojaro, Adebola Peter; Breitkopf, Cornelia

2017-07-01

Heat transfer performance during the simultaneous charging and discharging (SCD) operation process for phase change materials (PCM) contained inside the annulus of concentric horizontal cylinder was investigated. In the experimental set-up, the PCM inside the annulus serves as the heat sink along with an externally imposed forced cooling air. The obtained time wise temperature profile was used to determine the effects of different heat fluxes and the imposed forced convection cooling on the melt fraction values and the transition shift time from the observed conduction to natural convection heat transfer patterns. Furthermore, non-dimensional analysis was presented for the heat transfer at the interface to enable generalizing the result. Comparison of the results show that the SCD operation mode establish the condition that enables much PCM phase transition time and thus longer time of large latent heat transfer effect than the Partial and non simultaneous operations. Analysis results show that the variation of the heat flux for the SCD mode did not change the dominance of the natural convection over conduction heat transfers in the PCM. However, it significantly influences the commencement/transition shift time and melting rate while higher heat fluxes yields melt fraction that was 38-63% more for investigated process time. Variation with different cooling air flow rate shows more influences on the melt fraction than on the mode of heat transfer occurring in the PCM during melting. Available non-SCD modes correlation was shown to be insufficient to accurately predict interface heat transfer for the SCD modes.

Instability of water-ice interface under turbulent flow

NASA Astrophysics Data System (ADS)

Izumi, Norihiro; Naito, Kensuke; Yokokawa, Miwa

2015-04-01

It is known that plane water-ice interface becomes unstable to evolve into a train of waves. The underside of ice formed on the water surface of rivers are often observed to be covered with ice ripples. Relatively steep channels which discharge melting water from glaciers are characterized by beds covered with a series of steps. Though the flowing agent inducing instability is not water but gas including water vapor, a similar train of steps have been recently observed on the Polar Ice Caps on Mars (Spiral Troughs). They are expected to be caused by the instability of water-ice interface induced by flowing fluid on ice. There have been some studies on this instability in terms of linear stability analysis. Recently, Caporeale and Ridolfi (2012) have proposed a complete linear stability analysis in the case of laminar flow, and found that plane water-ice interface is unstable in the range of sufficiently large Reynolds numbers, and that the important parameters are the Reynolds number, the slope angle, and the water surface temperature. However, the flow inducing instability on water-ice interface in the field should be in the turbulent regime. Extension of the analysis to the case of fully developed turbulent flow with larger Reynolds numbers is needed. We have performed a linear stability analysis on the instability of water-ice interface under turbulent flow conditions with the use of the Reynolds-averaged Navier-Stokes equations with the mixing length turbulent model, the continuity equation of flow, the diffusion/dispersion equation of heat, and the Stefan equation. In order to reproduce the accurate velocity distribution and the heat transfer in the vicinity of smooth walls with the use of the mixing length model, it is important to take into account of the rapid decrease in the mixing length in the viscous sublayer. We employ the Driest model (1956) to the formulation. In addition, as the thermal boundary condition at the water surface, we describe the continuity of the heat fluxes from inside of water to the water surface and from the water surface to the surrounding air with the use of the heat transfer coefficient. The boundary condition then becomes the Robin boundary condition. It is found from the analysis, that the instability takes place in the range of large Froude numbers and small wavenumbers in the wavenumber-Froude number plane. It is also found that the unstable region does not show a significant difference when the Reynolds number is larger than somewhere around 5,000.

Computer interface system

NASA Technical Reports Server (NTRS)

Anderson, T. O. (Inventor)

1976-01-01

An interface logic circuit permitting the transfer of information between two computers having asynchronous clocks is disclosed. The information transfer involves utilization of control signals (including request, return-response, ready) to generate properly timed data strobe signals. Noise problems are avoided because each control signal, upon receipt, is verified by at least two clock pulses at the receiving computer. If control signals are verified, a data strobe pulse is generated to accomplish a data transfer. Once initiated, the data strobe signal is properly completed independently of signal disturbances in the control signal initiating the data strobe signal. Completion of the data strobe signal is announced by automatic turn-off of a return-response control signal.

Considerations for Adaptive Tutoring Within Serious Games: Authoring Cognitive Models and game Interfaces

DTIC Science & Technology

2011-06-01

character skills correspond to real- world player skills (transfer). In games such as World of Warcraft , "grinding" behaviors are popular (boring...reflecting on a recent emphasis on self-directed learning using game-based simulations and virtual worlds , the authors considered key challenges in...transforming serious games and virtual worlds into adaptive training tools. This article reflects specifically on the challenges and potential of cognitive

A hybrid approach to simulation of electron transfer in complex molecular systems

PubMed Central

Kubař, Tomáš; Elstner, Marcus

2013-01-01

Electron transfer (ET) reactions in biomolecular systems represent an important class of processes at the interface of physics, chemistry and biology. The theoretical description of these reactions constitutes a huge challenge because extensive systems require a quantum-mechanical treatment and a broad range of time scales are involved. Thus, only small model systems may be investigated with the modern density functional theory techniques combined with non-adiabatic dynamics algorithms. On the other hand, model calculations based on Marcus's seminal theory describe the ET involving several assumptions that may not always be met. We review a multi-scale method that combines a non-adiabatic propagation scheme and a linear scaling quantum-chemical method with a molecular mechanics force field in such a way that an unbiased description of the dynamics of excess electron is achieved and the number of degrees of freedom is reduced effectively at the same time. ET reactions taking nanoseconds in systems with hundreds of quantum atoms can be simulated, bridging the gap between non-adiabatic ab initio simulations and model approaches such as the Marcus theory. A major recent application is hole transfer in DNA, which represents an archetypal ET reaction in a polarizable medium. Ongoing work focuses on hole transfer in proteins, peptides and organic semi-conductors. PMID:23883952

Charge transfer induced by MoO3 at boron subphthalocyanine chloride/α-sexithiophene heterojunction interface

NASA Astrophysics Data System (ADS)

Foggiatto, Alexandre L.; Sakurai, Takeaki

2018-03-01

The energy-level alignment of boron subphthalocyanine chloride (SubPc)/α-sexithiophene (6T) grown on MoO3 was investigated using ultraviolet and X-ray photoelectron spectroscopy (UPS and XPS). We demonstrated that the p-doping effect generated by the MoO3 layer can induce charge transfer at the organic-organic heterojunction interface. After the deposition of 6T on MoO3, the fermi level becomes pinned close to the 6T highest occupied molecular orbital (HOMO) level and when SubPc is deposited, owing to its tail states, charge transfer occurs in order to achieve thermodynamic equilibrium. We also demonstrated that the charge transfer can be reduced by annealing the film. We suggested that the reduction of the misalignment on the film induces a reduction in the density of gap states, which controls the charge transfer.

Efficient Data Transfer Rate and Speed of Secured Ethernet Interface System.

PubMed

Ghanti, Shaila; Naik, G M

2016-01-01

Embedded systems are extensively used in home automation systems, small office systems, vehicle communication systems, and health service systems. The services provided by these systems are available on the Internet and these services need to be protected. Security features like IP filtering, UDP protection, or TCP protection need to be implemented depending on the specific application used by the device. Every device on the Internet must have network interface. This paper proposes the design of the embedded Secured Ethernet Interface System to protect the service available on the Internet against the SYN flood attack. In this experimental study, Secured Ethernet Interface System is customized to protect the web service against the SYN flood attack. Secured Ethernet Interface System is implemented on ALTERA Stratix IV FPGA as a system on chip and uses the modified SYN flood attack protection method. The experimental results using Secured Ethernet Interface System indicate increase in number of genuine clients getting service from the server, considerable improvement in the data transfer rate, and better response time during the SYN flood attack.

Interface-induced phenomena in magnetism

DOE PAGES

Hellman, Frances; Hoffmann, Axel; Tserkovnyak, Yaroslav; ...

2017-06-05

Our 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 conceptsmore » include spin accumulation, spin currents, spin transfer torque, and spin pumping. We provide an overview for 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. Our 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.« less

Interface-Induced Phenomena in Magnetism

PubMed Central

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. PMID:28890576

Efficient Data Transfer Rate and Speed of Secured Ethernet Interface System

PubMed Central

Ghanti, Shaila

2016-01-01

Embedded systems are extensively used in home automation systems, small office systems, vehicle communication systems, and health service systems. The services provided by these systems are available on the Internet and these services need to be protected. Security features like IP filtering, UDP protection, or TCP protection need to be implemented depending on the specific application used by the device. Every device on the Internet must have network interface. This paper proposes the design of the embedded Secured Ethernet Interface System to protect the service available on the Internet against the SYN flood attack. In this experimental study, Secured Ethernet Interface System is customized to protect the web service against the SYN flood attack. Secured Ethernet Interface System is implemented on ALTERA Stratix IV FPGA as a system on chip and uses the modified SYN flood attack protection method. The experimental results using Secured Ethernet Interface System indicate increase in number of genuine clients getting service from the server, considerable improvement in the data transfer rate, and better response time during the SYN flood attack. PMID:28116350

Graphene-ferromagnet interfaces: hybridization, magnetization and charge transfer.

PubMed

Abtew, Tesfaye; Shih, Bi-Ching; Banerjee, Sarbajit; Zhang, Peihong

2013-03-07

Electronic and magnetic properties of graphene-ferromagnet interfaces are investigated using first-principles electronic structure methods in which a single layer graphene is adsorbed on Ni(111) and Co(111) surfaces. Due to the symmetry matching and orbital overlap, the hybridization between graphene pπ and Ni (or Co) d(z(2)) states is very strong. This pd hybridization, which is both spin and k dependent, greatly affects the electronic and magnetic properties of the interface, resulting in a significantly reduced (by about 20% for Ni and 10% for Co) local magnetic moment of the top ferromagnetic layer at the interface and an induced spin polarization on the graphene layer. The calculated induced magnetic moment on the graphene layer agrees well with a recent experiment. In addition, a substantial charge transfer across the graphene-ferromagnet interfaces is observed. We also investigate the effects of thickness of the ferromagnet slab on the calculated electronic and magnetic properties of the interface. The strength of the pd hybridization and the thickness-dependent interfacial properties may be exploited to design structures with desirable magnetic and transport properties for spintronic applications.

Unveiling the Semicoherent Interface with Definite Orientation Relationships between Reinforcements and Matrix in Novel Al3BC/Al Composites.

PubMed

Zhao, Yongfeng; Qian, Zhao; Ma, Xia; Chen, Houwen; Gao, Tong; Wu, Yuying; Liu, Xiangfa

2016-10-05

High-strength lightweight Al-based composites are promising materials for a wide range of applications. To provide high performance, a strong bonding interface for effective load transfer from the matrix to the reinforcement is essential. In this work, the novel Al 3 BC reinforced Al composites have been in situ fabricated through a liquid-solid reaction method and the bonding interface between Al 3 BC and Al matrix has been unveiled. The HRTEM characterizations on the Al 3 BC/Al interface verify it to be a semicoherent bonding structure with definite orientation relationships: (0001) Al 3 BC //(11̅1) Al ;[112̅0] Al 3 BC //[011] Al . Periodic arrays of geometrical misfit dislocations are also observed along the interface at each (0001) Al 3 BC plane or every five (11̅1) Al planes. This kind of interface between the reinforcement and the matrix is strong enough for effective load transfer, which would lead to the evidently improved strength and stiffness of the introduced new Al 3 BC/Al composites.

Development of Hardware-in-the-Loop Simulation Based on Gazebo and Pixhawk for Unmanned Aerial Vehicles

NASA Astrophysics Data System (ADS)

Nguyen, Khoa Dang; Ha, Cheolkeun

2018-04-01

Hardware-in-the-loop simulation (HILS) is well known as an effective approach in the design of unmanned aerial vehicles (UAV) systems, enabling engineers to test the control algorithm on a hardware board with a UAV model on the software. Performance of HILS is determined by performances of the control algorithm, the developed model, and the signal transfer between the hardware and software. The result of HILS is degraded if any signal could not be transferred to the correct destination. Therefore, this paper aims to develop a middleware software to secure communications in HILS system for testing the operation of a quad-rotor UAV. In our HILS, the Gazebo software is used to generate a nonlinear six-degrees-of-freedom (6DOF) model, sensor model, and 3D visualization for the quad-rotor UAV. Meanwhile, the flight control algorithm is designed and implemented on the Pixhawk hardware. New middleware software, referred to as the control application software (CAS), is proposed to ensure the connection and data transfer between Gazebo and Pixhawk using the multithread structure in Qt Creator. The CAS provides a graphical user interface (GUI), allowing the user to monitor the status of packet transfer, and perform the flight control commands and the real-time tuning parameters for the quad-rotor UAV. Numerical implementations have been performed to prove the effectiveness of the middleware software CAS suggested in this paper.

Integrated thermal disturbance analysis of optical system of astronomical telescope

NASA Astrophysics Data System (ADS)

Yang, Dehua; Jiang, Zibo; Li, Xinnan

2008-07-01

During operation, astronomical telescope will undergo thermal disturbance, especially more serious in solar telescope, which may cause degradation of image quality. As drives careful thermal load investigation and measure applied to assess its effect on final image quality during design phase. Integrated modeling analysis is boosting the process to find comprehensive optimum design scheme by software simulation. In this paper, we focus on the Finite Element Analysis (FEA) software-ANSYS-for thermal disturbance analysis and the optical design software-ZEMAX-for optical system design. The integrated model based on ANSYS and ZEMAX is briefed in the first from an overview of point. Afterwards, we discuss the establishment of thermal model. Complete power series polynomial with spatial coordinates is introduced to present temperature field analytically. We also borrow linear interpolation technique derived from shape function in finite element theory to interface the thermal model and structural model and further to apply the temperatures onto structural model nodes. Thereby, the thermal loads are transferred with as high fidelity as possible. Data interface and communication between the two softwares are discussed mainly on mirror surfaces and hence on the optical figure representation and transformation. We compare and comment the two different methods, Zernike polynomials and power series expansion, for representing and transforming deformed optical surface to ZEMAX. Additionally, these methods applied to surface with non-circular aperture are discussed. At the end, an optical telescope with parabolic primary mirror of 900 mm in diameter is analyzed to illustrate the above discussion. Finite Element Model with most interested parts of the telescope is generated in ANSYS with necessary structural simplification and equivalence. Thermal analysis is performed and the resulted positions and figures of the optics are to be retrieved and transferred to ZEMAX, and thus final image quality is evaluated with thermal disturbance.

Theoretical Investigation of the Interfacial Reactions during Hot-Dip Galvanizing of Steel

NASA Astrophysics Data System (ADS)

Mandal, G. K.; Balasubramaniam, R.; Mehrotra, S. P.

2009-03-01

In the modern galvanizing line, as soon as the steel strip enters the aluminum-containing zinc bath, two reactions occur at the strip and the liquid-zinc alloy interface: (1) iron rapidly dissolves from the strip surface, raising the iron concentration in the liquid phase at the strip-liquid interface; and (2) aluminum forms a stable aluminum-iron intermetallic compound layer at the strip-coating interface due to its greater affinity toward iron. The main objective of this study is to develop a simple and realistic mathematical model for better understanding of the kinetics of galvanizing reactions at the strip and the liquid-zinc alloy interface. In the present study, a model is proposed to simulate the effect of various process parameters on iron dissolution in the bath, as well as, aluminum-rich inhibition layer formation at the substrate-coating interface. The transient-temperature profile of the immersed strip is predicted based on conductive and convective heat-transfer mechanisms. The inhibition-layer thickness at the substrate-coating interface is predicted by assuming the cooling path of the immersed strip consists of a series of isothermal holds of infinitesimal time-step. The influence of galvanizing reaction is assessed by considering nucleation and growth mechanisms at each hold time, which is used to estimate the total effect of the immersion time on the formation mechanism of the inhibition layer. The iron- dissolution model is developed based on well established principles of diffusion taking into consideration the area fraction covered by the intermetallic on the strip surface during formation of the inhibition layer. The model can be effectively used to monitor the dross formation in the bath by optimizing the process parameters. Theoretical predictions are compared with the findings of other researchers. Simulated results are in good agreement with the theoretical and experimental observation carried out by other investigators.

Fencing direct memory access data transfers in a parallel active messaging interface of a parallel computer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blocksome, Michael A.; Mamidala, Amith R.

2013-09-03

Fencing direct memory access (`DMA`) data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including specifications of a client, a context, and a task, the endpoints coupled for data communications through the PAMI and through DMA controllers operatively coupled to segments of shared random access memory through which the DMA controllers deliver data communications deterministically, including initiating execution through the PAMI of an ordered sequence of active DMA instructions for DMA data transfers between two endpoints, effecting deterministic DMA data transfers through a DMA controller and a segmentmore » of shared memory; and executing through the PAMI, with no FENCE accounting for DMA data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all DMA instructions initiated prior to execution of the FENCE instruction for DMA data transfers between the two endpoints.« less

Layered host-guest long-afterglow ultrathin nanosheets: high-efficiency phosphorescence energy transfer at 2D confined interface.

PubMed

Gao, Rui; Yan, Dongpeng

2017-01-01

Tuning and optimizing the efficiency of light energy transfer play an important role in meeting modern challenges of minimizing energy loss and developing high-performance optoelectronic materials. However, attempts to fabricate systems giving highly efficient energy transfer between luminescent donor and acceptor have achieved limited success to date. Herein, we present a strategy towards phosphorescence energy transfer at a 2D orderly crystalline interface. We first show that new ultrathin nanosheet materials giving long-afterglow luminescence can be obtained by assembling aromatic guests into a layered double hydroxide host. Furthermore, we demonstrate that co-assembly of these long-lived energy donors with an energy acceptor in the same host generates an ordered arrangement of phosphorescent donor-acceptor pairs spatially confined within the 2D nanogallery, which affords energy transfer efficiency as high as 99.7%. Therefore, this work offers an alternative route to develop new types of long-afterglow nanohybrids and efficient light transfer systems with potential energy, illumination and sensor applications.

Assessment of water droplet evaporation mechanisms on hydrophobic and superhydrophobic substrates.

PubMed

Pan, Zhenhai; Dash, Susmita; Weibel, Justin A; Garimella, Suresh V

2013-12-23

Evaporation rates are predicted and important transport mechanisms identified for evaporation of water droplets on hydrophobic (contact angle ~110°) and superhydrophobic (contact angle ~160°) substrates. Analytical models for droplet evaporation in the literature are usually simplified to include only vapor diffusion in the gas domain, and the system is assumed to be isothermal. In the comprehensive model developed in this study, evaporative cooling of the interface is accounted for, and vapor concentration is coupled to local temperature at the interface. Conjugate heat and mass transfer are solved in the solid substrate, liquid droplet, and surrounding gas. Buoyancy-driven convective flows in the droplet and vapor domains are also simulated. The influences of evaporative cooling and convection on the evaporation characteristics are determined quantitatively. The liquid-vapor interface temperature drop induced by evaporative cooling suppresses evaporation, while gas-phase natural convection acts to enhance evaporation. While the effects of these competing transport mechanisms are observed to counterbalance for evaporation on a hydrophobic surface, the stronger influence of evaporative cooling on a superhydrophobic surface accounts for an overprediction of experimental evaporation rates by ~20% with vapor diffusion-based models. The local evaporation fluxes along the liquid-vapor interface for both hydrophobic and superhydrophobic substrates are investigated. The highest local evaporation flux occurs at the three-phase contact line region due to proximity to the higher temperature substrate, rather than at the relatively colder droplet top; vapor diffusion-based models predict the opposite. The numerically calculated evaporation rates agree with experimental results to within 2% for superhydrophobic substrates and 3% for hydrophobic substrates. The large deviations between past analytical models and the experimental data are therefore reconciled with the comprehensive model developed here.

Interfacial Charge Transfer States in Condensed Phase Systems

NASA Astrophysics Data System (ADS)

Vandewal, Koen

2016-05-01

Intermolecular charge transfer (CT) states at the interface between electron-donating (D) and electron-accepting (A) materials in organic thin films are characterized by absorption and emission bands within the optical gap of the interfacing materials. CT states efficiently generate charge carriers for some D-A combinations, and others show high fluorescence quantum efficiencies. These properties are exploited in organic solar cells, photodetectors, and light-emitting diodes. This review summarizes experimental and theoretical work on the electronic structure and interfacial energy landscape at condensed matter D-A interfaces. Recent findings on photogeneration and recombination of free charge carriers via CT states are discussed, and relations between CT state properties and optoelectronic device parameters are clarified.

Thermocapillary flow and melt/solid interfaces in floating-zone crystal growth under microgravity

NASA Technical Reports Server (NTRS)

Lan, C. W.; Kou, Sindo

1990-01-01

Computer simulation of steady-state axisymmetrical heat transfer and fluid flow was conducted to study thermocapillary flow and melt/solid interfaces in floating-zone crystal growth under microgravity. The effects of key variables on the extent of thermocapillary flow in the melt zone, the shapes of melt/solid interfaces and the length of the melt zone were discussed. These variables are: (1) the temperature coefficient of surface tension (or the Marangoni number), (2) the pulling speed (or the Peclet number), (3) the feed rod radius, (4) the ambient temperature distribution, (5) the heat transfer coefficient (or the Biot number), and (6) the thermal diffusivity of the material (or the Prandtl number).

Interactions of anesthetics with the membrane-water interface

NASA Technical Reports Server (NTRS)

Pohorille, A.; Cieplak, P.; Wilson, M. A.

1996-01-01

Although the potency of conventional anesthetics correlates with lipophilicity, an affinity to water also is essential. It was recently found that compounds with very low affinities to water do not produce anesthesia regardless of their lipophilicity. This finding implies that clinical anesthesia might arise because of interactions at molecular sites near the interface of neuronal membranes with the aqueous environment and, therefore, might require increased concentrations of anesthetic molecules at membrane interfaces. As an initial test of this hypothesis, we calculated in molecular dynamics simulations the free energy profiles for the transfer of anesthetic 1,1,2-trifluoroethane and nonanesthetic perfluoroethane across water-membrane and water-hexane interfaces. Consistent with the hypothesis, it was found that trifluoroethane, but not perfluoroethane, exhibits a free energy minimum and, therefore, increased concentrations at both interfaces. The transfer of trifluoroethane from water to the nonpolar hexane or interior of the membrane is accompanied by a considerable, solvent-induced shift in the conformational equilibrium around the C-C bond.

Adsorption of Small Molecules at Water--Hexane and Water--Membrane Interfaces

NASA Astrophysics Data System (ADS)

Wilson, Michael A.

1996-03-01

The interaction of solutes with aqueous interfaces plays a significant role in a variety of physical processes, including general anesthesia and atmospheric chemistry. We present molecular dynamics results for the transfer of several small solutes across water liquid--vapor, water--hexane and water--GMO bilayer membrane interfaces. (A. Pohorille and M. A. Wilson, J. Chem. Phys. (in press, 1995).)^, (A. Pohorille, P. CIeplak, and M. A. Wilson, Chem. Phys. (in press, 1995).) The free energies of transferring small polar molecules across the interface exhibit fairly deep minima while those of nonpolar molecules do not. This is due to a balance between nonelectrostatic contributions --- primarily the work required to create a cavity large enough to accommodate the solute --- and the solute--solvent electrostatic interactions.^1 The surface excess of solute is calculated and compared with experimental results from the Gibbs adsorption isotherm. The interfacial solubilities correlate with measured anesthetic potencies of these compounds, implying that the binding sites for anesthetics are located near the water--membrane interface.

Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface

NASA Astrophysics Data System (ADS)

Murina, Ezequiel L.; Fernández-Prini, Roberto; Pastorino, Claudio

2017-08-01

We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and we have calculated properties like free energy profiles, molecular orientation, and radius of gyration of the LCA molecules. The results show changes in conformation of the solutes along the path. LCAs adopt pronounced molecular orientations and the larger ones extend appreciably when partially immersed in the interface. In bulk water, their conformations up to dodecane are mainly extended. However, larger alkanes like eicosane present a more stable collapsed conformation as they approach bulk water. We have characterized the more probable configurations in all interface and bulk regions. The results obtained are of interest for the study of biomatter processes requiring the transfer of hydrophobic matter, especially chain-like molecules like LCAs, from gas to bulk aqueous systems through the interface.

Modeling leaching of viruses by the Monte Carlo method.

PubMed

Faulkner, Barton R; Lyon, William G; Khan, Faruque A; Chattopadhyay, Sandip

2003-11-01

A predictive screening model was developed for fate and transport of viruses in the unsaturated zone by applying the final value theorem of Laplace transformation to previously developed governing equations. A database of input parameters allowed Monte Carlo analysis with the model. The resulting kernel densities of predicted attenuation during percolation indicated very small, but finite probabilities of failure for all homogeneous USDA classified soils to attenuate reovirus 3 by 99.99% in one-half meter of gravity drainage. The logarithm of saturated hydraulic conductivity and water to air-water interface mass transfer coefficient affected virus fate and transport about 3 times more than any other parameter, including the logarithm of inactivation rate of suspended viruses. Model results suggest extreme infiltration events may play a predominant role in leaching of viruses in soils, since such events could impact hydraulic conductivity. The air-water interface also appears to play a predominating role in virus transport and fate. Although predictive modeling may provide insight into actual attenuation of viruses, hydrogeologic sensitivity assessments for the unsaturated zone should include a sampling program.

A numerical scheme to calculate temperature and salinity dependent air-water transfer velocities for any gas

NASA Astrophysics Data System (ADS)

Johnson, M. T.

2010-10-01

The ocean-atmosphere flux of a gas can be calculated from its measured or estimated concentration gradient across the air-sea interface and the transfer velocity (a term representing the conductivity of the layers either side of the interface with respect to the gas of interest). Traditionally the transfer velocity has been estimated from empirical relationships with wind speed, and then scaled by the Schmidt number of the gas being transferred. Complex, physically based models of transfer velocity (based on more physical forcings than wind speed alone), such as the NOAA COARE algorithm, have more recently been applied to well-studied gases such as carbon dioxide and DMS (although many studies still use the simpler approach for these gases), but there is a lack of validation of such schemes for other, more poorly studied gases. The aim of this paper is to provide a flexible numerical scheme which will allow the estimation of transfer velocity for any gas as a function of wind speed, temperature and salinity, given data on the solubility and liquid molar volume of the particular gas. New and existing parameterizations (including a novel empirical parameterization of the salinity-dependence of Henry's law solubility) are brought together into a scheme implemented as a modular, extensible program in the R computing environment which is available in the supplementary online material accompanying this paper; along with input files containing solubility and structural data for ~90 gases of general interest, enabling the calculation of their total transfer velocities and component parameters. Comparison of the scheme presented here with alternative schemes and methods for calculating air-sea flux parameters shows good agreement in general. It is intended that the various components of this numerical scheme should be applied only in the absence of experimental data providing robust values for parameters for a particular gas of interest.

Ultralow-Carbon Nanotube-Toughened Epoxy: The Critical Role of a Double-Layer Interface.

PubMed

Liu, Jingwei; Chen, Chao; Feng, Yuezhan; Liao, Yonggui; Ye, Yunsheng; Xie, Xiaolin; Mai, Yiu-Wing

2018-01-10

Understanding the chemistry and structure of interfaces within epoxy resins is important for studying the mechanical properties of nanofiller-filled nanocomposites as well as for developing high-performance polymer nanocomposites. Despite the intensive efforts to construct nanofiller/matrix interfaces, few studies have demonstrated an enhanced stress-transferring efficiency while avoiding unfavorable deformation due to undesirable interface fractures. Here, we report an optimized method to prepare epoxy-based nanocomposites whose interfaces are chemically modulated by poly(glycidyl methacrylate)-block-poly(hexyl methacrylate) (PGMA-b-PHMA)-functionalized multiwalled carbon nanotubes (bc@fMWNTs) and also offer a fundamental explanation of crack growth behavior and the toughening mechanism of the resulting nanocomposites. The presence of block copolymers on the surface of the MWNT results in a promising double-layered interface, in which (1) the outer-layered PGMA segment provides good dispersion in and strong interface bonding with the epoxy matrix, which enhances load transfer efficiency and debonding stress, and (2) the interlayered rubbery PHMA segment around the MWNT provides the maximum removable space for nanotubes as well as triggering cavitation while promoting local plastic matrix deformation, for example, shear banding to dissipate fracture energy. An outstanding toughening effect is achieved with only a 0.05 wt % carbon nanotube loading with the bc@fMWNT, that is, needing only a 20-times lower loading to obtain improvements in fracture toughness comparable to epoxy-based nanocomposites. The enhancements of their corresponding ultimate mode-I fracture toughnesses and fracture energies are 4 times higher than those of pristine MWNT-filled epoxy. These results demonstrate that a MWNT/epoxy interface could be optimized by changing the component structure of grafted modifiers, thereby facilitating the transfer of both mechanical load and energy dissipation across the nanofiller/matrix interface. This work provides a new route for the rational design and development of polymer nanocomposites with exceptional mechanical performance.

Dynamic properties of interfaces in soft matter: Experiments and theory

NASA Astrophysics Data System (ADS)

Sagis, Leonard M. C.

2011-10-01

The dynamic properties of interfaces often play a crucial role in the macroscopic dynamics of multiphase soft condensed matter systems. These properties affect the dynamics of emulsions, of dispersions of vesicles, of biological fluids, of coatings, of free surface flows, of immiscible polymer blends, and of many other complex systems. The study of interfacial dynamic properties, surface rheology, is therefore a relevant discipline for many branches of physics, chemistry, engineering, and life sciences. In the past three to four decades a vast amount of literature has been produced dealing with the rheological properties of interfaces stabilized by low molecular weight surfactants, proteins, (bio)polymers, lipids, colloidal particles, and various mixtures of these surface active components. In this paper recent experiments are reviewed in the field of surface rheology, with particular emphasis on the models used to analyze surface rheological data. Most of the models currently used are straightforward generalizations of models developed for the analysis of rheological data of bulk phases. In general the limits on the validity of these generalizations are not discussed. Not much use is being made of recent advances in nonequilibrium thermodynamic formalisms for multiphase systems, to construct admissible models for the stress-deformation behavior of interfaces. These formalisms are ideally suited to construct thermodynamically admissible constitutive equations for rheological behavior that include the often relevant couplings to other fluxes in the interface (heat and mass), and couplings to the transfer of mass from the bulk phase to the interface. In this review recent advances in the application of classical irreversible thermodynamics, extended irreversible thermodynamics, rational thermodynamics, extended rational thermodynamics, and the general equation for the nonequilibrium reversible-irreversible coupling formalism to multiphase systems are also discussed, and shown how these formalisms can be used to generate a wide range of thermodynamically admissible constitutive models for the surface stress tensor. Some of the generalizations currently in use are shown to have only limited validity. The aim of this review is to stimulate new developments in the fields of experimental surface rheology and constitutive modeling of multiphase systems using nonequilibrium thermodynamic formalisms and to promote a closer integration of these disciplines.

A TBA approach to thermal transport in the XXZ Heisenberg model

NASA Astrophysics Data System (ADS)

Zotos, X.

2017-10-01

We show that the thermal Drude weight and magnetothermal coefficient of the 1D easy-plane Heisenberg model can be evaluated by an extension of the Bethe ansatz thermodynamics formulation by Takahashi and Suzuki (1972 Prog. Theor. Phys. 48 2187). They have earlier been obtained by the quantum transfer matrix method (Klümper 1999 Z. Phys. B 91 507). Furthermore, this approach can be applied to the study of the far-out of equilibrium energy current generated at the interface between two semi-infinite chains held at different temperatures.

Modelling of thermal field and point defect dynamics during silicon single crystal growth using CZ technique

NASA Astrophysics Data System (ADS)

Sabanskis, A.; Virbulis, J.

2018-05-01

Mathematical modelling is employed to numerically analyse the dynamics of the Czochralski (CZ) silicon single crystal growth. The model is axisymmetric, its thermal part describes heat transfer by conduction and thermal radiation, and allows to predict the time-dependent shape of the crystal-melt interface. Besides the thermal field, the point defect dynamics is modelled using the finite element method. The considered process consists of cone growth and cylindrical phases, including a short period of a reduced crystal pull rate, and a power jump to avoid large diameter changes. The influence of the thermal stresses on the point defects is also investigated.

(LaTiO3)n/(LaVO3)n as a model system for unconventional charge transfer and polar metallicity

NASA Astrophysics Data System (ADS)

Weng, Yakui; Zhang, Jun-Jie; Gao, Bin; Dong, Shuai

2017-04-01

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO3)n/(LaVO3)n magnetic superlattices. The electron transfer from Ti3 + to V3 + is predicted, which violates the intuitive band alignment based on the electronic structures of LaTiO3 and LaVO3. Such unconventional charge transfer quenches the magnetism of LaTiO3 layer mostly and leads to metal-insulator transition in the n =1 superlattice when the stacking orientation is altered. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the n =2 superlattice.

Interfacial spin-filter assisted spin transfer torque effect in Co/BeO/Co magnetic tunnel junction

NASA Astrophysics Data System (ADS)

Tang, Y.-H.; Chu, F.-C.

2015-03-01

The first-principles calculation is employed to demonstrate the spin-selective transport properties and the non-collinear spin-transfer torque (STT) effect in the newly proposed Co/BeO/Co magnetic tunnel junction. The subtle spin-polarized charge transfer solely at O/Co interface gives rise to the interfacial spin-filter (ISF) effect, which can be simulated within the tight binding model to verify the general expression of STT. This allows us to predict the asymmetric bias behavior of non-collinear STT directly via the interplay between the first-principles calculated spin current densities in collinear magnetic configurations. We believe that the ISF effect, introduced by the combination between wurtzite-BeO barrier and the fcc-Co electrode, may open a new and promising route in semiconductor-based spintronics applications.

Experimental investigation of turbulent wall jet

NASA Astrophysics Data System (ADS)

Andre, Matthieu A.; Bardet, Philippe M.

2011-11-01

Water jet flowing on a flat plate surrounded by quiescent air constitutes a standard case for the study of the interaction between turbulence and the liquid-air interface. This is of particular interest in the understanding of heat and mass transfers across interfaces. The structure of the surface has a great influence on the rate of the transfers which is critical for chemical processes like separation or absorption; pool-type nuclear reactor; climate modeling etc. This study focuses on high Froude (8 to 12) and Weber (3300 to 7400) numbers at which the surface exhibits small wavelength and large amplitude deformations, such as ligaments, surface break up with air entrainment and droplets projection. The experiment features a high velocity (up to 7.5 m/s) water wall jet (19.05mm thick at the nozzle exit) flowing on a flat plate (Re =105 to 1 . 5 .105). High speed movies and PLIF visualization show the evolution of the surface from smooth to 2D structures, then 3D disturbances as the turbulence arising from the wall interacts with the surface.

On the electrical characterization of platinum octaethylporphyrin (PtOEP)/Si hybrid device

NASA Astrophysics Data System (ADS)

Abuelwafa, A. A.; El-Denglawey, A.; Dongol, M.; El-Nahass, M. M.; Ebied, M. S.; Soga, T.

2018-01-01

The electrical properties of Au/PtOEP/p-Si/Al and Au/PtOEP/n-Si/Al devices were studied in terms of current-voltage I- V characteristics at different temperatures ranging from 308 to 388 K. The two diodes were fabricated with the same qualifications. They showed a rectification behavior. The conduction mechanisms at forward and reverse bias and diode parameters as a function of the temperature for these devices were determined and discussed. The variation of the C -2- V characteristics for two diodes exhibited a straight line fit which supports the abrupt diode type. The interface state density N ss was determined from the I- V and C- V data using Card and Rhoderick's model. Also, the impedance spectroscopy plots for the two diodes and suitable equivalent circuit model were established to evaluate the details of interface carrier transfer and recombination processes.

The transport phenomena during the growth of ZnTe crystal by the temperature gradient solution growth technique

NASA Astrophysics Data System (ADS)

Yin, Liying; Jie, Wanqi; Wang, Tao; Zhou, Boru; Yang, Fan

2017-03-01

A numerical model is developed to simulate the temperature field, the thermosolutal convection, the solute segregation and the growth interface morphology during the growth of ZnTe crystal from Te rich solution by the temperature gradient solution growth (TGSG) technique. Effects of the temperature gradient on the transport phenomena, the growth interface morphology and the growth rate are examined. The influences of the latent heat and the thermal conductivity of ZnTe crystal on the transport phenomena and the growth interface are also discussed. We find that the mass transfer of ZnTe in the solution is very slow because of the low diffusion coefficient and the lack of mixing in the lower part of the solution. During the growth, dilute solution with high density and low growth temperature accumulates in the central region of the growth interface, making the growth interface change into two distinct parts. The inner part is very concave, while the outer part is relatively flat. Growth conditions in front of the two parts of the growth interface are different. The crystalline quality of the inner part of the ingot is predicted to be worse than that of the outer part. High temperature gradient can significantly increase the growth rate, and avoid the diffusion controlled growth to some extent.

Modeling condensation with a noncondensable gas for mixed convection flow

NASA Astrophysics Data System (ADS)

Liao, Yehong

2007-05-01

This research theoretically developed a novel mixed convection model for condensation with a noncondensable gas. The model developed herein is comprised of three components: a convection regime map; a mixed convection correlation; and a generalized diffusion layer model. These components were developed in a way to be consistent with the three-level methodology in MELCOR. The overall mixed convection model was implemented into MELCOR and satisfactorily validated with data covering a wide variety of test conditions. In the development of the convection regime map, two analyses with approximations of the local similarity method were performed to solve the multi-component two-phase boundary layer equations. The first analysis studied effects of the bulk velocity on a basic natural convection condensation process and setup conditions to distinguish natural convection from mixed convection. It was found that the superimposed velocity increases condensation heat transfer by sweeping away the noncondensable gas accumulated at the condensation boundary. The second analysis studied effects of the buoyancy force on a basic forced convection condensation process and setup conditions to distinguish forced convection from mixed convection. It was found that the superimposed buoyancy force increases condensation heat transfer by thinning the liquid film thickness and creating a steeper noncondensable gas concentration profile near the condensation interface. In the development of the mixed convection correlation accounting for suction effects, numerical data were obtained from boundary layer analysis for the three convection regimes and used to fit a curve for the Nusselt number of the mixed convection regime as a function of the Nusselt numbers of the natural and forced convection regimes. In the development of the generalized diffusion layer model, the driving potential for mass transfer was expressed as the temperature difference between the bulk and the liquid-gas interface using the Clausius-Clapeyron equation. The model was developed on a mass basis instead of a molar basis to be consistent with general conservation equations. It was found that vapor diffusion is not only driven by a gradient of the molar fraction but also a gradient of the mixture molecular weight at the diffusion layer.

An analytical approach to thermal modeling of Bridgman-type crystal growth. I - One-dimensional analysis

NASA Technical Reports Server (NTRS)

Naumann, R. J.

1982-01-01

A relatively simple one-dimensional thermal model of the Bridgman growth process has been developed which is applicable to the growth of small diameter samples with conductivities similar to those of metallic alloys. The heat flow in a translating rod is analyzed in a way that is applicable to Biot numbers less than unity. The model accommodates an adiabatic zone, different heat transfer coefficients in the hot and cold zones, and changes in sample material properties associated with phase change. The analysis is applied to several simplified cases. The effect of the rod's motion is studied in a three-zone furnace for a rod sufficiently long that end effects can be neglected; end effects are then investigated for a motionless rod. Finally, the addition of a fourth zone, an independently controlled booster heater between the main heater and the adiabatic zone, is evaluated for its ability to increase the gradient in the sample at the melt interface and to control the position of the interface.

Constrained structural dynamic model verification using free vehicle suspension testing methods

NASA Technical Reports Server (NTRS)

Blair, Mark A.; Vadlamudi, Nagarjuna

1988-01-01

Verification of the validity of a spacecraft's structural dynamic math model used in computing ascent (or in the case of the STS, ascent and landing) loads is mandatory. This verification process requires that tests be carried out on both the payload and the math model such that the ensuing correlation may validate the flight loads calculations. To properly achieve this goal, the tests should be performed with the payload in the launch constraint (i.e., held fixed at only the payload-booster interface DOFs). The practical achievement of this set of boundary conditions is quite difficult, especially with larger payloads, such as the 12-ton Hubble Space Telescope. The development of equations in the paper will show that by exciting the payload at its booster interface while it is suspended in the 'free-free' state, a set of transfer functions can be produced that will have minima that are directly related to the fundamental modes of the payload when it is constrained in its launch configuration.

Snow Microwave Radiative Transfer (SMRT): A new model framework to simulate snow-microwave interactions for active and passive remote sensing applications

NASA Astrophysics Data System (ADS)

Loewe, H.; Picard, G.; Sandells, M. J.; Mätzler, C.; Kontu, A.; Dumont, M.; Maslanka, W.; Morin, S.; Essery, R.; Lemmetyinen, J.; Wiesmann, A.; Floury, N.; Kern, M.

2016-12-01

Forward modeling of snow-microwave interactions is widely used to interpret microwave remote sensing data from active and passive sensors. Though different models are yet available for that purpose, a joint effort has been undertaken in the past two years within the ESA Project "Microstructural origin of electromagnetic signatures in microwave remote sensing of snow". The new Snow Microwave Radiative Transfer (SMRT) model primarily facilitates a flexible treatment of snow microstructure as seen by X-ray tomography and seeks to unite respective advantages of existing models. In its main setting, SMRT considers radiation transfer in a plane-parallel snowpack consisting of homogeneous layers with a layer microstructure represented by an autocorrelation function. The electromagnetic model, which underlies permittivity, absorption and scattering calculations within a layer, is based on the improved Born approximation. The resulting vector-radiative transfer equation in the snowpack is solved using spectral decomposition of the discrete ordinates discretization. SMRT is implemented in Python and employs an object-oriented, modular design which intends to i) provide an intuitive and fail-safe API for basic users ii) enable efficient community developments for extensions (e.g. for improvements of sub-models for microstructure, permittivity, soil or interface reflectivity) from advanced users and iii) encapsulate the numerical core which is maintained by the developers. For cross-validation and inter-model comparison, SMRT implements various ingredients of existing models as selectable options (e.g. Rayleigh or DMRT-QCA phase functions) and shallow wrappers to invoke legacy model code directly (MEMLS, DMRT-QMS, HUT). In this paper we give an overview of the model components and show examples and results from different validation schemes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Chen; Shen, Xuan; Yang, Yurong

Perovskite RAlO 3 (R = La, Nd, Sm, and Gd) films have been deposited epitaxially on (001) TiO 2-terminated SrTiO 3 substrates. In this paper, it is observed that the two-dimensional transport characteristics at the RAlO 3/SrTiO 3 interfaces are very sensitive to the species of rare-earth element, that is to chemical strain. Although electron energy loss spectroscopy measurements show that electron transfer occurs in all the four polar/nonpolar heterostructures, the amount of electrons transferred across SmAlO 3/SrTiO 3 and GdAlO 3/SrTiO 3 interfaces are much less than those across LaAlO 3/SrTiO 3 and NdAlO 3/SrTiO 3 interfaces. First-principles calculationsmore » reveal the competition between ionic polarization and electronic polarization in the polar layers in compensating the build-in polarization due to the polar discontinuity at the interface. Finally, in particular, a large ionic polarization is found in SmAlO 3/SrTiO 3 and GdAlO 3/SrTiO 3 systems (which experience the largest tensile epitaxial strain), hence reducing the amount of electrons transferred.« less

Mass Transfer Process by Magneto-convection at a Solid-liquid Interface in a Heterogeneous Vertical Magnetic Field

NASA Astrophysics Data System (ADS)

Sugiyama, Atsushi; Morisaki, Shigeyoshi; Aogaki, Ryoichi

2003-08-01

When an external magnetic field is vertically imposed on a solid-liquid interface, the mass transfer process of a solute dissolving from or depositing on the interface was theoretically examined. In a heterogeneous vertical magnetic field, a material receives a magnetic force in proportion to the product of the magnetic susceptibility, the magnetic flux density B and its gradient (dB/dz). As the reaction proceeds, a diffusion layer of the solute with changing susceptibility is formed at the interface because of the difference of the the magnetic susceptibility on the concentration of the solute. In the case of an unstable condition where the dimensionless number of magneto-convection S takes a positive value, the magnetic force is applied to the layer and induces numerous minute convection cells. The mass transfer of the solute is thus accelerated, so that it is predicted that the mass flux increases with the 1/3rd order of B(dB/dz) and the 4/3rd order of the concentration. The experiment was then performed by measuring the rate of the dissolution of copper sulfate pentahydrate crystal in water.

Influence of power ultrasound application on mass transport and microstructure of orange peel during hot air drying

NASA Astrophysics Data System (ADS)

Ortuño, Carmen; Pérez-Munuera, Isabel; Puig, Ana; Riera, Enrique; Garcia-Perez, J. V.

2010-01-01

Power ultrasound application on convective drying of foodstuffs may be considered an emergent technology. This work deals with the influence of power ultrasound on drying of natural materials addressing the kinetic as well as the product's microstructure. Convective drying kinetics of orange peel slabs (thickness 5.95±0.41 mm) were carried out at 40 ∘C and 1 m/s with (US) and without (AIR) power ultrasound application. A diffusion model considering external resistance to mass transfer was considered to describe drying kinetics. Fresh, US and AIR dried samples were analyzed using Cryo-SEM. Results showed that drying kinetics of orange peel were significantly improved by the application of power ultrasound. From modeling, it was observed a significant (p¡0.05) increase in both mass transfer coefficient and effective moisture diffusivity. The effects on mass transfer properties were confirmed from microestructural observations. In the cuticle surface, the pores were obstructed by wax components scattering, which evidence the ultrasonic effects on the interfaces. The cells of the flavedo were compressed and large intercellular air spaces were generated in the albedo facilitating water transfer through it.

Geostationary platform systems concepts definition study. Volume 2: Technical, book 2

NASA Technical Reports Server (NTRS)

1980-01-01

A selected concept for a geostationary platform is defined in sufficient detail to identify requirements for supporting research and technology, space demonstrations, GFE interfaces, costs, and schedules. This system consists of six platforms in geostationary orbit (GEO) over the Western Hemisphere and six over the Atlantic, to satisfy the total payload set associated with the nominal traffic model. Each platform is delivered to low Earth orbit (LEO) in a single shuttle flight, already mated to its LEO to GEO transfer vehicle and ready for deployment and transfer to GEO. An alternative concept is looked at briefly for comparison of configuration and technology requirements. This alternative consists of two large platforms, one over the Western Hemisphere consisting of three docked modules, and one over the Atlantic (two docked modules), to satisfy a high traffic model. The modules are full length orbiter cargo bay payloads, mated at LEO to orbital transfer vehicles (OTVs) delivered in other shuttle flights, for transfer to GEO, rendezvous, and docking. A preliminary feasibility study of an experimental platform is also performed to demonstrate communications and platform technologies required for the operational platforms of the 1990s.

Tablet potency of Tianeptine in coated tablets by near infrared spectroscopy: model optimisation, calibration transfer and confidence intervals.

PubMed

Boiret, Mathieu; Meunier, Loïc; Ginot, Yves-Michel

2011-02-20

A near infrared (NIR) method was developed for determination of tablet potency of active pharmaceutical ingredient (API) in a complex coated tablet matrix. The calibration set contained samples from laboratory and production scale batches. The reference values were obtained by high performance liquid chromatography (HPLC) and partial least squares (PLS) regression was used to establish a model. The model was challenged by calculating tablet potency of two external test sets. Root mean square errors of prediction were respectively equal to 2.0% and 2.7%. To use this model with a second spectrometer from the production field, a calibration transfer method called piecewise direct standardisation (PDS) was used. After the transfer, the root mean square error of prediction of the first test set was 2.4% compared to 4.0% without transferring the spectra. A statistical technique using bootstrap of PLS residuals was used to estimate confidence intervals of tablet potency calculations. This method requires an optimised PLS model, selection of the bootstrap number and determination of the risk. In the case of a chemical analysis, the tablet potency value will be included within the confidence interval calculated by the bootstrap method. An easy to use graphical interface was developed to easily determine if the predictions, surrounded by minimum and maximum values, are within the specifications defined by the regulatory organisation. Copyright © 2010 Elsevier B.V. All rights reserved.

Arbuscules of vesicular-arbuscular mycorrhizal fungi inhabit an acidic compartment within plant roots.

PubMed

Guttenberger, M

2000-08-01

The most widespread type of mycorrhiza is the so-called vesicular-arbuscular mycorrhiza. In this endomycorrhiza, fungal hyphae penetrate plant cell walls in the root cortex. There they form densely branched arbuscules. Fungus and plant plasma membrane are separated by a common interfacial apoplast. The pH of the compartment between the symbionts is of pivotal importance for nutrient transfer. Histochemical experiments were conducted to check for an acidic nature of the interface in the model system Glomus versiforme (Karst.) Berch-Allium porrum L. Two chemically different acidotropic dyes (neutral red and LysoSensor Green DND-189) stained the arbuscules intensely. The staining of arbuscules could be eliminated by addition of the protonophore carbonylcyanide m-chlorophenylhydrazone (CCCP) or treatments leading to membrane rupture. Therefore, the staining of the arbuscules was based on the ion-trap mechanism, which indicates acidic, membrane-bound compartments. Microscopic examination of stained arbuscules at high optical resolution revealed a peripheral accumulation of the dye. Since plasmolysis rapidly destained the arbuscules, it is concluded that the dyes accumulate in the arbuscular interface, indicating the highly acidic nature of this compartment. The findings are discussed with respect to their relevance for the nutrient transfer in mycorrhizas. In addition, evidence for a discontinuity in the arbuscular interface between the stem and the branches of the arbuscule is given.

Glenn-ht/bem Conjugate Heat Transfer Solver for Large-scale Turbomachinery Models

NASA Technical Reports Server (NTRS)

Divo, E.; Steinthorsson, E.; Rodriquez, F.; Kassab, A. J.; Kapat, J. S.; Heidmann, James D. (Technical Monitor)

2003-01-01

A coupled Boundary Element/Finite Volume Method temperature-forward/flux-hack algorithm is developed for conjugate heat transfer (CHT) applications. A loosely coupled strategy is adopted with each field solution providing boundary conditions for the other in an iteration seeking continuity of temperature and heat flux at the fluid-solid interface. The NASA Glenn Navier-Stokes code Glenn-HT is coupled to a 3-D BEM steady state heat conduction code developed at the University of Central Florida. Results from CHT simulation of a 3-D film-cooled blade section are presented and compared with those computed by a two-temperature approach. Also presented are current developments of an iterative domain decomposition strategy accommodating large numbers of unknowns in the BEM. The blade is artificially sub-sectioned in the span-wise direction, 3-D BEM solutions are obtained in the subdomains, and interface temperatures are averaged symmetrically when the flux is updated while the fluxes are averaged anti-symmetrically to maintain continuity of heat flux when the temperatures are updated. An initial guess for interface temperatures uses a physically-based 1-D conduction argument to provide an effective starting point and significantly reduce iteration. 2-D and 3-D results show the process converges efficiently and offers substantial computational and storage savings. Future developments include a parallel multi-grid implementation of the approach under MPI for computation on PC clusters.

Simultaneous Enhancement of Efficiency and Stability of Phosphorescent OLEDs Based on Efficient Förster Energy Transfer from Interface Exciplex.

PubMed

Zhang, Dongdong; Cai, Minghan; Zhang, Yunge; Bin, Zhengyang; Zhang, Deqiang; Duan, Lian

2016-02-17

Exciplex forming cohosts have been widely adopted in phosphorescent organic light-emitting diodes (PHOLEDs), achieving high efficiency with low roll-off and low driving voltage. However, the influence of the exciplex-forming hosts on the lifetimes of the devices, which is one of the essential characteristics, remains unclear. Here, we compare the influence of the bulk exciplex and interface exciplex on the performances of the devices, demonstrating highly efficient orange PHOLEDs with long lifetime at low dopant concentration by efficient Förster energy transfer from the interface exciplex. A bipolar host, (3'-(4,6-diphenyl-1,3,5-triazin-2-yl)-(1,1'-biphenyl)-3-yl)-9-carbazole (CzTrz), was adopted to combine with a donor molecule, tris(4-(9H-carbazol-9-yl)phenyl)amine (TCTA), to form exciplex. Devices with energy transfer from the interface exciplex achieve lifetime almost 2 orders of magnitude higher than the ones based on bulk exciplex as the host by avoiding the formation of the donor excited states. Moreover, a highest EQE of 27% was obtained at the dopant concentration as low as 3 wt % for a device with interface exciplex, which is favorable for reducing the cost of fabrication. We believe that our work may shed light on future development of ideal OLEDs with high efficiency, long-lifetime, low roll-off and low cost simultaneously.

Design principle for efficient charge separation at the donor-acceptor interface for high performance organic solar cell device

NASA Astrophysics Data System (ADS)

Nie, Wanyi; Gupta, Gautam; Crone, Brian; Wang, Hsing-Lin; Mohite, Aditya; MPA-11 Material synthesis and integrated device Team; MPA-chemistry Team

2014-03-01

The performance of donor (D) /acceptor (A) structure based organic electronic devices, such as solar cell, light emitting devices etc., relays on the charge transfer process at the interface dramatically. In organic solar cell, the photo-induced electron-hole pair is tightly bonded and will form a charge transfer (CT) state at the D/A interface after dissociation. There is a large chance for them to recombine through CT state and thus is a major loss that limit the overall performance. Here, we report three different strategies that allow us to completely suppress the exciplex (or charge transfer state) recombination between any D/A system. We observe that the photocurrent increases by 300% and the power conversion efficiency increases by 4-5 times simply by inserting a spacer layer in the form of an a) insulator b) Oliogomer or using a c) heavy atom at the donor-acceptor interface in a P3HT/C60 bilayer device. By using those different functional mono layers, we successfully suppressed the exciplex recombination in evidence of increased photocurrent and open circuit voltage. Moreover, these strategies are applicable universally to any donor-acceptor interface. And we demonstrated such strategies in a bulk-heterojunction device which improved the power conversion efficiency from 3.5% up to 4.6%.

Membrane Transport Phenomena (MTP)

NASA Technical Reports Server (NTRS)

Mason, Larry W.

1997-01-01

The activities during the fourth semi-annual period of the MTP project have involved the completion of the Science Concept Review (SCR) presentation and peer review, continuation of analyses for the mass transfer coefficients measured from MTA experiment data, and development of the second generation (MTP-II) instrument. The SCR panel members were generated several recommendations for the MTP project recommendations are : Table 1 Summary of Primary SCR Panel Recommendations (1) Continue and refine development of mass transfer coefficient analyses (2) Refine and upgrade analytical modeling associated with the MTP experiment. (3) Increase resolution of measurements in proximity of the membrane interface. (4) Shift emphasis to measurement of coupled transport effects (i.e., development of MTP phase II experiment concept).

Effect of the Thermocouple on Measuring the Temperature Discontinuity at a Liquid-Vapor Interface.

PubMed

Kazemi, Mohammad Amin; Nobes, David S; Elliott, Janet A W

2017-07-18

The coupled heat and mass transfer that occurs in evaporation is of interest in a large number of fields such as evaporative cooling, distillation, drying, coating, printing, crystallization, welding, atmospheric processes, and pool fires. The temperature jump that occurs at an evaporating interface is of central importance to understanding this complex process. Over the past three decades, thermocouples have been widely used to measure the interfacial temperature jumps at a liquid-vapor interface during evaporation. However, the reliability of these measurements has not been investigated so far. In this study, a numerical simulation of a thermocouple when it measures the interfacial temperatures at a liquid-vapor interface is conducted to understand the possible effects of the thermocouple on the measured temperature and features in the temperature profile. The differential equations of heat transfer in the solid and fluids as well as the momentum transfer in the fluids are coupled together and solved numerically subject to appropriate boundary conditions between the solid and fluids. The results of the numerical simulation showed that while thermocouples can measure the interfacial temperatures in the liquid correctly, they fail to read the actual interfacial temperatures in the vapor. As the results of our numerical study suggest, the temperature jumps at a liquid-vapor interface measured experimentally by using a thermocouple are larger than what really exists at the interface. For a typical experimental study of evaporation of water at low pressure, it was found that the temperature jumps measured by a thermocouple are overestimated by almost 50%. However, the revised temperature jumps are still in agreement with the statistical rate theory of interfacial transport. As well as addressing the specific application of the liquid-vapor temperature jump, this paper provides significant insight into the role that heat transfer plays in the operation of thermocouples in general.

Stochastic information transfer from cochlear implant electrodes to auditory nerve fibers

NASA Astrophysics Data System (ADS)

Gao, Xiao; Grayden, David B.; McDonnell, Mark D.

2014-08-01

Cochlear implants, also called bionic ears, are implanted neural prostheses that can restore lost human hearing function by direct electrical stimulation of auditory nerve fibers. Previously, an information-theoretic framework for numerically estimating the optimal number of electrodes in cochlear implants has been devised. This approach relies on a model of stochastic action potential generation and a discrete memoryless channel model of the interface between the array of electrodes and the auditory nerve fibers. Using these models, the stochastic information transfer from cochlear implant electrodes to auditory nerve fibers is estimated from the mutual information between channel inputs (the locations of electrodes) and channel outputs (the set of electrode-activated nerve fibers). Here we describe a revised model of the channel output in the framework that avoids the side effects caused by an "ambiguity state" in the original model and also makes fewer assumptions about perceptual processing in the brain. A detailed comparison of how different assumptions on fibers and current spread modes impact on the information transfer in the original model and in the revised model is presented. We also mathematically derive an upper bound on the mutual information in the revised model, which becomes tighter as the number of electrodes increases. We found that the revised model leads to a significantly larger maximum mutual information and corresponding number of electrodes compared with the original model and conclude that the assumptions made in this part of the modeling framework are crucial to the model's overall utility.

Standalone engine simulator (SAES), Engine Dynamics simulator (EDS) Xerox Sigma 5 interface hardware manual

NASA Technical Reports Server (NTRS)

Kirshten, P. M.; Black, S.; Pearson, R.

1979-01-01

The ESS-EDS and EDS-Sigma interfaces within the standalone engine simulator are described. The operation of these interfaces, including the definition and use of special function signals and data flow paths within them during data transfers, is presented along with detailed schematics and circuit layouts of the described equipment.

Adsorbed Layers of Ferritin at Solid and Fluid Interfaces Studied by Atomic Force Microscopy.

PubMed

Johnson; Yuan; Lenhoff

2000-03-15

The adsorption of the iron storage protein ferritin was studied by liquid tapping mode atomic force microscopy in order to obtain molecular resolution in the adsorbed layer within the aqueous environment in which the adsorption was carried out. The surface coverage and the structure of the adsorbed layer were investigated as functions of ionic strength and pH on two different charged surfaces, namely chemically modified glass slides and mixed surfactant films at the air-water interface, which were transferred to graphite substrates after adsorption. Surface coverage trends with both ionic strength and pH indicate the dominance of electrostatic effects, with the balance shifting between intermolecular repulsion and protein-surface attraction. The resulting behavior is more complex than that seen for larger colloidal particles, which appear to follow a modified random sequential adsorption model monotonically. The structure of the adsorbed layers at the solid surfaces is random, but some indication of long-range order is apparent at fluid interfaces, presumably due to the higher protein mobility at the fluid interface. Copyright 2000 Academic Press.

Quantum Confinement at Polar Oxide Interfaces

NASA Astrophysics Data System (ADS)

Gariglio, Stefano; Li, Danfeng; Wu, Zhenping; Liu, Wei; Fete, Alexandre; Boselli, Margherita; Lemal, Sebastien; Bristowe, Nicholas; Ghosez, Philippe; Gabay, Marc; Triscone, Jean-Marc

The discovery of a two-dimensional electron liquid (2DEL), confined at the interface between the two band insulators LaAlO3 (LAO) and SrTiO3 (STO) has generated tremendous research interest. The 2DEL confinement lifts the degeneracy of Ti t2 g orbitals and promotes exotic physical properties. A previous study has demonstrated that a 2DEL is also observed when LAO is alloyed with STO (La,Al)1-x(Sr,Ti)xO3 (LASTO: x). The threshold thickness required for the onset of conductivity scales with x. We present here a study of superconductivity at the (LASTO:0.5)/STO interface. The thickness of the 2DEL, measured using perpendicular and parallel critical fields, is larger than the one at the LAO/STO interface. This change is due to a modification on the confining potential linked to a reduced charge transfer that is scaling as 1 / x . This scenario is also confirmed by a self-consistent Poisson-Schrödinger model and ab initio calculations. These compelling evidences support an intrinsic origin to the formation of the 2DEL in the LAO/STO system.

Interfacial Symmetry Control of Emergent Ferromagnetism

NASA Astrophysics Data System (ADS)

Grutter, Alexander; Borchers, Julie; Kirby, Brian; He, Chunyong; Arenholz, Elke; Vailionis, Arturas; Flint, Charles; Suzuki, Yuri

Atomically precise complex oxide heterostructures provide model systems for the discovery of new emergent phenomena since their magnetism, structure and electronic properties are strongly coupled. Octahedral tilts and rotations have been shown to alter the magnetic properties of complex oxide heterostructures, but typically induce small, gradual magnetic changes. Here, we demonstrate sharp switching between ferromagnetic and antiferromagnetic order at the emergent ferromagnetic interfaces of CaRuO3/CaMnO3 superlattices. Through synchrotron X-ray diffraction and neutron reflectometry, we show that octahedral distortions in superlattices with an odd number of CaMnO3 unit cells in each layer are symmetry mismatched across the interface. In this case, the rotation symmetry switches across the interface, reducing orbital overlap, suppressing charge transfer from Ru to Mn, and disrupting the interfacial double exchange. This disruption switches half of the interfaces from ferromagnetic to antiferromagnetic and lowers the saturation magnetic of the superlattice from 1.0 to 0.5 μB/interfacial Mn. By targeting a purely interfacial emergent magnetic system, we achieve drastic alterations to the magnetic ground state with extremely small changes in layer thickness.

VOTable JAVA Streaming Writer and Applications.

NASA Astrophysics Data System (ADS)

Kulkarni, P.; Kembhavi, A.; Kale, S.

2004-07-01

Virtual Observatory related tools use a new standard for data transfer called the VOTable format. This is a variant of the xml format that enables easy transfer of data over the web. We describe a streaming interface that can bridge the VOTable format, through a user friendly graphical interface, with the FITS and ASCII formats, which are commonly used by astronomers. A streaming interface is important for efficient use of memory because of the large size of catalogues. The tools are developed in JAVA to provide a platform independent interface. We have also developed a stand-alone version that can be used to convert data stored in ASCII or FITS format on a local machine. The Streaming writer is successfully being used in VOPlot (See Kale et al 2004 for a description of VOPlot).We present the test results of converting huge FITS and ASCII data into the VOTable format on machines that have only limited memory.

Scale effect of slip boundary condition at solid–liquid interface

PubMed Central

Nagayama, Gyoko; Matsumoto, Takenori; Fukushima, Kohei; Tsuruta, Takaharu

2017-01-01

Rapid advances in microelectromechanical systems have stimulated the development of compact devices, which require effective cooling technologies (e.g., microchannel cooling). However, the inconsistencies between experimental and classical theoretical predictions for the liquid flow in microchannel remain unclarified. Given the larger surface/volume ratio of microchannel, the surface effects increase as channel scale decreases. Here we show the scale effect of the boundary condition at the solid–liquid interface on single-phase convective heat transfer characteristics in microchannels. We demonstrate that the deviation from classical theory with a reduction in hydraulic diameters is due to the breakdown of the continuum solid–liquid boundary condition. The forced convective heat transfer characteristics of single-phase laminar flow in a parallel-plate microchannel are investigated. Using the theoretical Poiseuille and Nusselt numbers derived under the slip boundary condition at the solid–liquid interface, we estimate the slip length and thermal slip length at the interface. PMID:28256536

Electrochemical study of the anticancer drug daunorubicin at a water/oil interface: drug lipophilicity and quantification.

PubMed

Ribeiro, José A; Silva, F; Pereira, Carlos M

2013-02-05

In this work, the ion transfer mechanism of the anticancer drug daunorubicin (DNR) at a liquid/liquid interface has been studied for the first time. This study was carried out using electrochemical techniques, namely cyclic voltammetry (CV) and differential pulse voltammetry (DPV). The lipophilicity of DNR was investigated at the water/1,6-dichlorohexane (DCH) interface, and the results obtained were presented in the form of an ionic partition diagram. The partition coefficients of both neutral and ionic forms of the drug were determined. The analytical parameter for the detection of DNR was also investigated in this work. An electrochemical DNR sensor is proposed by means of simple ion transfer at the water/DCH interface, using DPV as the quantification technique. Experimental conditions for the analytical determination of DNR were established, and a detection limit of 0.80 μM was obtained.

Theoretical prediction of a self-forming gallium oxide layer at an n-type GaN/SiO2 interface

NASA Astrophysics Data System (ADS)

Chokawa, Kenta; Narita, Tetsuo; Kikuta, Daigo; Kachi, Tetsu; Shiozaki, Koji; Shiraishi, Kenji

2018-03-01

We examine the energy band diagram at the n-type GaN (n-GaN)/SiO2 interface and show that electron transfer from n-GaN to SiO2 leads to the formation of negatively charged oxygen vacancies in the SiO2, resulting in the self-formation of an n-GaN/Ga2O3/SiO2 structure. On the other hand, it is difficult to automatically form Ga2O3 at a p-type GaN (p-GaN)/SiO2 interface. This electron-transfer-induced self-formation of Ga2O3 causes an interface dipole, which leads to band bending, resulting in an increase in the conduction band offset between GaN and SiO2. Accordingly, by using this self-forming phenomenon, GaN MOSFETs with lower leakage current can be realized.

Investigation of Charge Transfer Kinetics at Carbon/Hydroquinone Interfaces for Redox-Active-Electrolyte Supercapacitors.

PubMed

Park, Jinwoo; Kumar, Vipin; Wang, Xu; Lee, Pooi See; Kim, Woong

2017-10-04

The redox-active electrolyte supercapacitor (RAES) is a relatively new type of energy storage device. Simple addition of selected redox species in the electrolyte can greatly enhance the energy density of supercapacitors relative to traditional electric double layer capacitors (EDLCs) owing to redox reactions. Studies on the kinetics at the interface of the electrode and redox mediator are important when developing RAESs. In this work, we employ highly accurate scanning electrochemical microscopy (SECM) to extract the kinetic constants at carbon/hydroquinone interfaces. The charge transfer rate constants are 1.2 × 10 -2 and 1.3 × 10 -2 cm s -1 for the carbon nanotube/hydroquinone and reduced graphene oxide/hydroquinone interfaces, respectively. These values are higher than those obtained by the conventional cyclic voltammetry method, approximately by an order of magnitude. The evaluation of heterogeneous rate constants with SECM would be the cornerstone for understanding and developing high performance RAESs.

Gas exchange across the air-sea interface

NASA Astrophysics Data System (ADS)

Hasse, L.; Liss, P. S.

1980-10-01

The physics of gas exchange at the air-sea interface are reviewed. In order to describe the transfer of gases in the liquid near the boundary, a molecular plus eddy diffusivity concept is used, which has been found useful for smooth flow over solid surfaces. From consideration of the boundary conditions, a similar dependence of eddy diffusivity on distance from the interface can be derived for the flow beneath a gas/liquid interface, at least in the absence of waves. The influence of waves is then discussed. It is evident from scale considerations that the effect of gravity waves is small. It is known from wind tunnel work that capillary waves enhance gas transfer considerably. The existing hypotheses are apparently not sufficient to explain the observations. Examination of field data is even more frustrating since the data do not show the expected increase of gas exchange with wind speed.

Probing Ion Transfer across Liquid-Liquid Interfaces by Monitoring Collisions of Single Femtoliter Oil Droplets on Ultramicroelectrodes.

PubMed

Deng, Haiqiang; Dick, Jeffrey E; Kummer, Sina; Kragl, Udo; Strauss, Steven H; Bard, Allen J

2016-08-02

We describe a method of observing collisions of single femtoliter (fL) oil (i.e., toluene) droplets that are dispersed in water on an ultramicroelectrode (UME) to probe the ion transfer across the oil/water interface. The oil-in-water emulsion was stabilized by an ionic liquid, in which the oil droplet trapped a highly hydrophobic redox probe, rubrene. The ionic liquid also functions as the supporting electrolyte in toluene. When the potential of the UME was biased such that rubrene oxidation would be possible when a droplet collided with the electrode, no current spikes were observed. This implies that the rubrene radical cation is not hydrophilic enough to transfer into the aqueous phase. We show that current spikes are observed when tetrabutylammonium trifluoromethanesulfonate or tetrahexylammonium hexafluorophosphate are introduced into the toluene phase and when tetrabutylammonium perchlorate is introduced into the water phase, implying that the ion transfer facilitates electron transfer in the droplet collisions. The current (i)-time (t) behavior was evaluated quantitatively, which indicated the ion transfer is fast and reversible. Furthermore, the size of these emulsion droplets can also be calculated from the electrochemical collision. We further investigated the potential dependence on the electrochemical collision response in the presence of tetrabutylammonium trifluoromethanesulfonate in toluene to obtain the formal ion transfer potential of tetrabutylammonium across the toluene/water interface, which was determined to be 0.754 V in the inner potential scale. The results yield new physical insights into the charge balance mechanism in emulsion droplet collisions and indicate that the electrochemical collision technique can be used to probe formal ion transfer potentials between water and solvents with very low (ε < 5) dielectric constants.

Remote direct memory access over datagrams

DOEpatents

Grant, Ryan Eric; Rashti, Mohammad Javad; Balaji, Pavan; Afsahi, Ahmad

2014-12-02

A communication stack for providing remote direct memory access (RDMA) over a datagram network is disclosed. The communication stack has a user level interface configured to accept datagram related input and communicate with an RDMA enabled network interface card (NIC) via an NIC driver. The communication stack also has an RDMA protocol layer configured to supply one or more data transfer primitives for the datagram related input of the user level. The communication stack further has a direct data placement (DDP) layer configured to transfer the datagram related input from a user storage to a transport layer based on the one or more data transfer primitives by way of a lower layer protocol (LLP) over the datagram network.

Deformable Surface Accommodating Intraocular Lens: Second Generation Prototype Design Methodology and Testing.

PubMed

McCafferty, Sean J; Schwiegerling, Jim T

2015-04-01

Present an analysis methodology for developing and evaluating accommodating intraocular lenses incorporating a deformable interface. The next generation design of extruded gel interface intraocular lens is presented. A prototype based upon similar previously in vivo proven design was tested with measurements of actuation force, lens power, interface contour, optical transfer function, and visual Strehl ratio. Prototype verified mathematical models were used to optimize optical and mechanical design parameters to maximize the image quality and minimize the required force to accommodate. The prototype lens produced adequate image quality with the available physiologic accommodating force. The iterative mathematical modeling based upon the prototype yielded maximized optical and mechanical performance through maximum allowable gel thickness to extrusion diameter ratio, maximum feasible refractive index change at the interface, and minimum gel material properties in Poisson's ratio and Young's modulus. The design prototype performed well. It operated within the physiologic constraints of the human eye including the force available for full accommodative amplitude using the eye's natural focusing feedback, while maintaining image quality in the space available. The parameters that optimized optical and mechanical performance were delineated as those, which minimize both asphericity and actuation pressure. The design parameters outlined herein can be used as a template to maximize the performance of a deformable interface intraocular lens. The article combines a multidisciplinary basic science approach from biomechanics, optical science, and ophthalmology to optimize an intraocular lens design suitable for preliminary animal trials.

CFD Application to Flow-Accelerated Corrosion in Feeder Bends

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pietralik, John M.; Smith, Bruce A.W.

2006-07-01

Feeder piping in CANDU{sup R} plants experiences a thinning degradation mechanism called Flow-Accelerated Corrosion (FAC). The piping is made of carbon steel and has high water flow speeds. Although the water chemistry is highly alkaline with room-temperature pH in a range of 10.0-10.5, the piping has FAC rates exceeding 0.1 mm/year in some locations, e.g., in bends. One of the most important parameters affecting the FAC rate is the mass transfer coefficient for convective mass transport of ferrous ions. The ions are created at the pipe wall as a result of corrosion, diffuse through the oxide layer, and are transportedmore » from the oxide-layer/water interface to the bulk water by mass transport. Consequently, the local flow characteristics contribute to the highly turbulent convective mass transfer. Plant data and laboratory experiments indicate that the mass transfer step dominates FAC under feeder conditions. In this study, the flow and mass transfer in a feeder bend under operating conditions were simulated using the Fluent{sup TM} computer code. Because the flow speed is very high, with the Reynolds numbers in a range of several millions, and because the geometry is complex, experiments in a 1:1 scale were conducted with the main objective to validate flow simulations. The experiments measured pressure at several key locations and visualized the flow. The flow and mass transfer models were validated using available friction-factor and mass transfer correlations and literature experiments on mass transfer in a bend. The validation showed that the turbulence model that best predicts the experiments is the realizable k-{epsilon} model. Other two-equation turbulence models, as well as one-equation models and Reynolds stress models were tried. The near-wall treatment used the non-equilibrium wall functions. The wall functions were modified for surface roughness when necessary. A comparison of the local mass transfer coefficient with measured FAC rate in plant specimens shows very good agreement. Visualization experiments indicate secondary flows in the bends. No boundary layer separation was observed in experiments or in simulations. (authors)« less