Computational techniques for flows with finite-rate condensation

NASA Technical Reports Server (NTRS)

Candler, Graham V.

1993-01-01

A computational method to simulate the inviscid two-dimensional flow of a two-phase fluid was developed. This computational technique treats the gas phase and each of a prescribed number of particle sizes as separate fluids which are allowed to interact with one another. Thus, each particle-size class is allowed to move through the fluid at its own velocity at each point in the flow field. Mass, momentum, and energy are exchanged between each particle class and the gas phase. It is assumed that the particles do not collide with one another, so that there is no inter-particle exchange of momentum and energy. However, the particles are allowed to grow, and therefore, they may change from one size class to another. Appropriate rates of mass, momentum, and energy exchange between the gas and particle phases and between the different particle classes were developed. A numerical method was developed for use with this equation set. Several test cases were computed and show qualitative agreement with previous calculations.

Recuperator with microjet technology as a proposal for heat recovery from low-temperature sources

NASA Astrophysics Data System (ADS)

Wajs, Jan; Mikielewicz, Dariusz; Fornalik-Wajs, Elżbieta; Bajor, Michał

2015-12-01

A tendency to increase the importance of so-called dispersed generation, based on the local energy sources and the working systems utilizing both the fossil fuels and the renewable energy resources is observed nowadays. Generation of electricity on industrial or domestic scale together with production of heat can be obtained for example through employment of the ORC systems. It is mentioned in the EU directive 2012/27/EU for cogenerative production of heat and electricity. For such systems the crucial points are connected with the heat exchangers, which should be small in size but be able to transfer high heat fluxes. In presented paper the prototype microjet heat exchanger dedicated for heat recovery systems is introduced. Its novel construction is described together with the systematical experimental analysis of heat transfer and flow characteristics. Reported results showed high values of the overall heat transfer coefficient and slight increase in the pressure drop. The results of microjet heat exchanger were compared with the results of commercially available compact plate heat exchanger.

Magnon Dirac materials

NASA Astrophysics Data System (ADS)

Fransson, J.; Black-Schaffer, A. M.; Balatsky, A. V.

2016-08-01

We demonstrate how a Dirac-like magnon spectrum is generated for localized magnetic moments forming a two-dimensional honeycomb lattice. The Dirac crossing point is proven to be robust against magnon-magnon interactions, as these only shift the spectrum. Local defects induce impurity resonances near the Dirac point, as well as magnon Friedel oscillations. The energy of the Dirac point is controlled by the exchange coupling, and thus a two-dimensional array of magnetic dots is an experimentally feasible realization of Dirac magnons with tunable dispersion.

Practical auxiliary basis implementation of Rung 3.5 functionals

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

Janesko, Benjamin G., E-mail: b.janesko@tcu.edu; Scalmani, Giovanni; Frisch, Michael J.

2014-07-21

Approximate exchange-correlation functionals for Kohn-Sham density functional theory often benefit from incorporating exact exchange. Exact exchange is constructed from the noninteracting reference system's nonlocal one-particle density matrix γ(r{sup -vector},r{sup -vector}′). Rung 3.5 functionals attempt to balance the strengths and limitations of exact exchange using a new ingredient, a projection of γ(r{sup -vector},r{sup -vector} ′) onto a semilocal model density matrix γ{sub SL}(ρ(r{sup -vector}),∇ρ(r{sup -vector}),r{sup -vector}−r{sup -vector} ′). γ{sub SL} depends on the electron density ρ(r{sup -vector}) at reference point r{sup -vector}, and is closely related to semilocal model exchange holes. We present a practical implementation of Rung 3.5 functionals, expandingmore » the r{sup -vector}−r{sup -vector} ′ dependence of γ{sub SL} in an auxiliary basis set. Energies and energy derivatives are obtained from 3D numerical integration as in standard semilocal functionals. We also present numerical tests of a range of properties, including molecular thermochemistry and kinetics, geometries and vibrational frequencies, and bandgaps and excitation energies. Rung 3.5 functionals typically provide accuracy intermediate between semilocal and hybrid approximations. Nonlocal potential contributions from γ{sub SL} yield interesting successes and failures for band structures and excitation energies. The results enable and motivate continued exploration of Rung 3.5 functional forms.« less

Concerted hydrogen atom exchange between three HF molecules

NASA Technical Reports Server (NTRS)

Komornicki, Andrew; Dixon, David A.; Taylor, Peter R.

1992-01-01

We have investigated the termolecular reaction involving concerted hydrogen exchange between three HF molecules, with particular emphasis on the effects of correlation at the various stationary points along the reaction. Using an extended basis, we have located the geometries of the stable hydrogen-bonded trimer, which is of C(sub 3h) symmetry, and the transition state for hydrogen exchange, which is of D(sub 3h) symmetry. The energies of the exchange reation were then evaluated at the correlated level, using a large atomic natural orbital basis and correlating all valence electrons. Several correlation treatments were used, namely, configration interaction with single and double excitations, coupled-pair functional, and coupled-cluster methods. We are thus able to measure the effect of accounting for size-extensivity. Zero-point corrections to the correlated level energetics were determined using analytic second derivative techniques at the SCF level. Our best calculations, which include the effects of connected triple excitations in the coupled-cluster procedure, indicate that the trimer is bound by 9 +/- 1 kcal/mol relative to three separate monomers, in excellent agreement with previous estimates. The barrier to concerted hydrogen exchange is 15 kcal/mol above the trimer, or only 4.7 kcal/mol above three separated monomers. Thus the barrier to hydrogen exchange between HF molecules via this termolecular process is very low.

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

PubMed

Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

2016-06-21

We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

Mapping transiently formed and sparsely populated conformations on a complex energy landscape.

PubMed

Wang, Yong; Papaleo, Elena; Lindorff-Larsen, Kresten

2016-08-23

Determining the structures, kinetics, thermodynamics and mechanisms that underlie conformational exchange processes in proteins remains extremely difficult. Only in favourable cases is it possible to provide atomic-level descriptions of sparsely populated and transiently formed alternative conformations. Here we benchmark the ability of enhanced-sampling molecular dynamics simulations to determine the free energy landscape of the L99A cavity mutant of T4 lysozyme. We find that the simulations capture key properties previously measured by NMR relaxation dispersion methods including the structure of a minor conformation, the kinetics and thermodynamics of conformational exchange, and the effect of mutations. We discover a new tunnel that involves the transient exposure towards the solvent of an internal cavity, and show it to be relevant for ligand escape. Together, our results provide a comprehensive view of the structural landscape of a protein, and point forward to studies of conformational exchange in systems that are less characterized experimentally.

Towards microfluidic reactors for cell-free protein synthesis at the point-of-care

DOE PAGES

Timm, Andrea C.; Shankles, Peter G.; Foster, Carmen M.; ...

2015-12-22

Cell-free protein synthesis (CFPS) is a powerful technology that allows for optimization of protein production without maintenance of a living system. Integrated within micro- and nano-fluidic architectures, CFPS can be optimized for point-of care use. Here, we describe the development of a microfluidic bioreactor designed to facilitate the production of a single-dose of a therapeutic protein, in a small footprint device at the point-of-care. This new design builds on the use of a long, serpentine channel bioreactor and is enhanced by integrating a nanofabricated membrane to allow exchange of materials between parallel reactor and feeder channels. This engineered membrane facilitatesmore » the exchange of metabolites, energy, and inhibitory species, prolonging the CFPS reaction and increasing protein yield. Membrane permeability can be altered by plasma-enhanced chemical vapor deposition and atomic layer deposition to tune the exchange rate of small molecules. This allows for extended reaction times and improved yields. Further, the reaction product and higher molecular weight components of the transcription/translation machinery in the reactor channel can be retained. As a result, we show that the microscale bioreactor design produces higher protein yields than conventional tube-based batch formats, and that product yields can be dramatically improved by facilitating small molecule exchange within the dual-channel bioreactor.« less

Towards microfluidic reactors for cell-free protein synthesis at the point-of-care

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

Timm, Andrea C.; Shankles, Peter G.; Foster, Carmen M.

Cell-free protein synthesis (CFPS) is a powerful technology that allows for optimization of protein production without maintenance of a living system. Integrated within micro- and nano-fluidic architectures, CFPS can be optimized for point-of care use. Here, we describe the development of a microfluidic bioreactor designed to facilitate the production of a single-dose of a therapeutic protein, in a small footprint device at the point-of-care. This new design builds on the use of a long, serpentine channel bioreactor and is enhanced by integrating a nanofabricated membrane to allow exchange of materials between parallel reactor and feeder channels. This engineered membrane facilitatesmore » the exchange of metabolites, energy, and inhibitory species, prolonging the CFPS reaction and increasing protein yield. Membrane permeability can be altered by plasma-enhanced chemical vapor deposition and atomic layer deposition to tune the exchange rate of small molecules. This allows for extended reaction times and improved yields. Further, the reaction product and higher molecular weight components of the transcription/translation machinery in the reactor channel can be retained. As a result, we show that the microscale bioreactor design produces higher protein yields than conventional tube-based batch formats, and that product yields can be dramatically improved by facilitating small molecule exchange within the dual-channel bioreactor.« less

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

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

Li, Jun, E-mail: jli15@cqu.edu.cn, E-mail: zhangdh@dicp.ac.cn; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Chen, Jun

2015-05-28

We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including themore » abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].« less

A new DFT functional based on spin-states and SN2 barriers

NASA Astrophysics Data System (ADS)

Swart, M.; Solà, M.; Bickelhaupt, F. M.

2012-12-01

We recently reported a study into what causes the dramatic differences between OPBE and PBE for reaction barriers, spin-state energies, hydrogen-bonding and π-π stacking energies.1 It was achieved by smoothly switching from OPBE to PBE at a predefined point P of the reduced density gradient s. By letting the point P run as function of the reduced density gradient s, with values from s=0.1 to s=10, we could determine which part of the exchange functional determines its behavior for the different interactions. Based on the thus obtained results, we created a new exchange functional that showed the good results of OPBE for reaction barriers and spin-state energies, and combined it with the good (H-bonds) and reasonable (π-stacking) results of PBE for weak interactions. In other words, it combined the best of OPBE with the best of PBE. Encouraged by these good results, we have further improved the new exchange functional and fine-tuned its parameters.2 Similar to the switched functional from ref. 1, our new SSB functional2 works well for SN2 barriers (see e.g. ref. 3), spin states and H-bonding interactions. Moreover, by including Grimme's dispersion corrections4,5 (to give our final SSB-D functional) it also works well for π-π stacking interactions.2 In summary, we have constructed a new GGA exchange functional that when combined with the sPBE correlation functional6 gives the correct spin ground-state of iron complexes, and small deviations for SN2 barriers (2.7 kcalṡmol-1), geometries (0.005 Å), Hbond distances (0.012 Å), weak interactions (S22 set, 0.5 kcalṡmol-1), and transition-metal ligand distances (0.008 Å).

Techniques for computing regional radiant emittances of the earth-atmosphere system from observations by wide-angle satellite radiometers, phase 3

NASA Technical Reports Server (NTRS)

Pina, J. F.; House, F. B.

1975-01-01

Radiometers on earth orbiting satellites measure the exchange of radiant energy between the earth-atmosphere (E-A) system and space at observation points in space external to the E-A system. Observations by wideangle, spherical and flat radiometers are analyzed and interpreted with regard to the general problem of the earth energy budget (EEB) and to the problem of determining the energy budget of regions smaller than the field of view (FOV) of these radiometers.

Experimental investigation and CFD simulation of multi-pipe earth-to-air heat exchangers (EAHEs) flow performance

NASA Astrophysics Data System (ADS)

Amanowicz, Łukasz; Wojtkowiak, Janusz

2017-11-01

In this paper the experimentally obtained flow characteristics of multi-pipe earth-to-air heat exchangers (EAHEs) were used to validate the EAHE flow performance numerical model prepared by means of CFD software Ansys Fluent. The cut-cell meshing and the k-ɛ realizable turbulence model with default coefficients values and enhanced wall treatment was used. The total pressure losses and airflow in each pipe of multi-pipe exchangers was investigated both experimentally and numerically. The results show that airflow in each pipe of multi-pipe EAHE structures is not equal. The validated numerical model can be used for a proper designing of multi-pipe EAHEs from the flow characteristics point of view. The influence of EAHEs geometrical parameters on the total pressure losses and airflow division between the exchanger pipes can be also analysed. Usage of CFD for designing the EAHEs can be helpful for HVAC engineers (Heating Ventilation and Air Conditioning) for optimizing the geometrical structure of multi-pipe EAHEs in order to save the energy and decrease operational costs of low-energy buildings.

Design and Development of a Sub-Zero Fluid System for Demonstration of Orion's Phase Change Material Heat Exchangers on ISS

NASA Technical Reports Server (NTRS)

Sheth, Rubik B.; Ahlstrom, Thomas D.; Le, Hung V.

2016-01-01

NASA's Orion Multipurpose Crew Vehicle's Exploration Mission 2 is expected to loiter in Lunar orbit for a relatively long period of time. In low Lunar orbit (LLO) the thermal environment is cyclic - extremely cold in the eclipse and relatively hot near the subsolar point. Phase change material heat exchangers (PCM HXs) are the best option for long term missions in these environments. A PCM HX allows a vehicle to store excess waste energy by thawing a phase change material such as n-pentadecane wax. During portions of the orbit that are extremely cold, the excess energy is rejected, resolidifying the wax. Due to the inherent risk of compromising the heat exchanger during multiple freeze and thaw cycles, a unique payload was designed for the International Space Station to test and demonstration the functions of a PCM HX. The payload incorporates the use of a pumped fluid system and a thermoelectric heat exchanger to promote the freezing and thawing of the PCM HX. This paper shall review the design and development undertaken to build such a system.

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.

PubMed

Caruso, Fabio; Rohr, Daniel R; Hellgren, Maria; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias

2013-04-05

For the paradigmatic case of H(2) dissociation, we compare state-of-the-art many-body perturbation theory in the GW approximation and density-functional theory in the exact-exchange plus random-phase approximation (RPA) for the correlation energy. For an unbiased comparison and to prevent spurious starting point effects, both approaches are iterated to full self-consistency (i.e., sc-RPA and sc-GW). The exchange-correlation diagrams in both approaches are topologically identical, but in sc-RPA they are evaluated with noninteracting and in sc-GW with interacting Green functions. This has a profound consequence for the dissociation region, where sc-RPA is superior to sc-GW. We argue that for a given diagrammatic expansion, sc-RPA outperforms sc-GW when it comes to bond breaking. We attribute this to the difference in the correlation energy rather than the treatment of the kinetic energy.

Spin- and valley-dependent electronic band structure and electronic heat capacity of ferromagnetic silicene in the presence of strain, exchange field and Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Yarmohammadi, Mohsen; Kazzaz, Houshang Araghi

2017-10-01

We studied how the strain, induced exchange field and extrinsic Rashba spin-orbit coupling (RSOC) enhance the electronic band structure (EBS) and electronic heat capacity (EHC) of ferromagnetic silicene in presence of external electric field (EF) by using the Kane-Mele Hamiltonian, Dirac cone approximation and the Green's function approach. Particular attention is paid to investigate the EHC of spin-up and spin-down bands at Dirac K and K‧ points. We have varied the EF, strain, exchange field and RSOC to tune the energy of inter-band transitions and consequently EHC, leading to very promising features for future applications. Evaluation of EF exhibits three phases: Topological insulator (TI), valley-spin polarized metal (VSPM) and band insulator (BI) at given aforementioned parameters. As a new finding, we have found a quantum anomalous Hall phase in BI regime at strong RSOCs. Interestingly, the effective mass of carriers changes with strain, resulting in EHC behaviors. Here, exchange field has the same behavior with EF. Finally, we have confirmed the reported and expected symmetry results for both Dirac points and spins with the study of valley-dependent EHC.

Mapping transiently formed and sparsely populated conformations on a complex energy landscape

PubMed Central

Wang, Yong; Papaleo, Elena; Lindorff-Larsen, Kresten

2016-01-01

Determining the structures, kinetics, thermodynamics and mechanisms that underlie conformational exchange processes in proteins remains extremely difficult. Only in favourable cases is it possible to provide atomic-level descriptions of sparsely populated and transiently formed alternative conformations. Here we benchmark the ability of enhanced-sampling molecular dynamics simulations to determine the free energy landscape of the L99A cavity mutant of T4 lysozyme. We find that the simulations capture key properties previously measured by NMR relaxation dispersion methods including the structure of a minor conformation, the kinetics and thermodynamics of conformational exchange, and the effect of mutations. We discover a new tunnel that involves the transient exposure towards the solvent of an internal cavity, and show it to be relevant for ligand escape. Together, our results provide a comprehensive view of the structural landscape of a protein, and point forward to studies of conformational exchange in systems that are less characterized experimentally. DOI: http://dx.doi.org/10.7554/eLife.17505.001 PMID:27552057

NMR Analysis of Amide Hydrogen Exchange Rates in a Pentapeptide-Repeat Protein from A. thaliana.

PubMed

Xu, Shenyuan; Ni, Shuisong; Kennedy, Michael A

2017-05-23

At2g44920 from Arabidopsis thaliana is a pentapeptide-repeat protein (PRP) composed of 25 repeats capped by N- and C-terminal α-helices. PRP structures are dominated by four-sided right-handed β-helices typically consisting of mixtures of type II and type IV β-turns. PRPs adopt repeated five-residue (Rfr) folds with an Rfr consensus sequence (STAV)(D/N)(L/F)(S/T/R)(X). Unlike other PRPs, At2g44920 consists exclusively of type II β-turns. At2g44920 is predicted to be located in the thylakoid lumen although its biochemical function remains unknown. Given its unusual structure, we investigated the biophysical properties of At2g44920 as a representative of the β-helix family to determine if it had exceptional global stability, backbone dynamics, or amide hydrogen exchange rates. Circular dichroism measurements yielded a melting point of 62.8°C, indicating unexceptional global thermal stability. Nuclear spin relaxation measurements indicated that the Rfr-fold core was rigid with order parameters ranging from 0.7 to 0.9. At2g44920 exhibited a striking range of amide hydrogen exchange rates spanning 10 orders of magnitude, with lifetimes ranging from minutes to several months. A weak correlation was found among hydrogen exchange rates, hydrogen bonding energies, and amino acid solvent-accessible areas. Analysis of contributions from fast (approximately picosecond to nanosecond) backbone dynamics to amide hydrogen exchange rates revealed that the average order parameter of amides undergoing fast exchange was significantly smaller compared to those undergoing slow exchange. Importantly, the activation energies for amide hydrogen exchange were found to be generally higher for the slowest exchanging amides in the central Rfr coil and decreased toward the terminal coils. This could be explained by assuming that the concerted motions of two preceding or following coils required for hydrogen bond disruption and amide hydrogen exchange have a higher activation energy compared to that required for displacement of a single coil to facilitate amide hydrogen exchange in either the terminal or penultimate coils. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Damping of coupled harmonic oscillators

NASA Astrophysics Data System (ADS)

Dolfo, Gilles; Vigué, Jacques

2018-03-01

When two harmonic oscillators are coupled in the presence of damping, their dynamics exhibit two very different regimes depending on the relative magnitude of the coupling and damping terms At resonance, when the coupling has its largest effect, if the coupling dominates the damping, there is a periodic exchange of energy between the two oscillators while, in the opposite case, the energy transfer from one oscillator to the other one is irreversible. We prove that the border between these two regimes goes through an exceptional point and we briefly explain what is an exceptional point. The present paper is written for undergraduate students, with some knowledge in classical mechanics, but it may also be of interest for graduate students.

Investigation of merging/reconnection heating during solenoid-free startup of plasmas in the MAST Spherical Tokamak

NASA Astrophysics Data System (ADS)

Tanabe, H.; Yamada, T.; Watanabe, T.; Gi, K.; Inomoto, M.; Imazawa, R.; Gryaznevich, M.; Scannell, R.; Conway, N. J.; Michael, C.; Crowley, B.; Fitzgerald, I.; Meakins, A.; Hawkes, N.; McClements, K. G.; Harrison, J.; O'Gorman, T.; Cheng, C. Z.; Ono, Y.; The MAST Team

2017-05-01

We present results of recent studies of merging/reconnection heating during central solenoid (CS)-free plasma startup in the Mega Amp Spherical Tokamak (MAST). During this process, ions are heated globally in the downstream region of an outflow jet, and electrons locally around the X-point produced by the magnetic field of two internal P3 coils and of two plasma rings formed around these coils, the final temperature being proportional to the reconnecting field energy. There is an effective confinement of the downstream thermal energy, due to a thick layer of reconnected flux. The characteristic structure is sustained for longer than an ion-electron energy relaxation time, and the energy exchange between ions and electrons contributes to the bulk electron heating in the downstream region. The peak electron temperature around the X-point increases with toroidal field, but the downstream electron and ion temperatures do not change.

On the temperature-dependent exchange splitting in the quasiparticle bandstructure of Ni

NASA Astrophysics Data System (ADS)

Borgiel, W.; Nolting, W.; Donath, M.

1989-11-01

A theoretical model for the bandferromagnet Ni is proposed, which takes into account the intraatomic electron interactions within the d band complex. After introducing effective spin operators the model-Hamiltonian consists of a one-particle part, an intraband interaction of Hubbard-type, and an interband exchange, formally describing electron magnon scattering (s-f model). The one particle energies are taken from a realistic bandstructure calculation for paramagnetic Ni. We use a many body procedure for a detailed inspection of the quasiparticle bandstructure in KX and XW directions, present the corresponding spectral densities, and compare the temperature dependent exchange splittings near the X and W point with recent results from spin resolved photoemission (PE) - and inverse photoemission (IPE) - experiments.

Conversion of deuterium gas to heavy water by catalytic isotopic exchange using wetproof catalyst

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

Quaiattini, R.J.; McGauley, M.P.; Burns, D.L.

The invention at Chalk River Nuclear Laboratories of a simple method of wetproofing platinum catalysts allows them to retain their activity in liquid water. High performance catalysts for the hydrogen-water isotope exchange reaction that remain active for years can now be routinely produced. The first commercial application using the ordered-bed-type wetproofed isotope exchange catalyst developed and patented by Atomic Energy of Canada Ltd. has been successfully completed. Approximately 9100 m/sup 3/ of deuterium gas stored at Brookhaven National Laboratory was converted to high grade heavy water. Conversion efficiency exceeded 99.8%. The product D/sub 2/O concentration was 6.7 percentage points highermore » than the feed D/sub 2/ gas.« less

75 FR 52936 - Energy Exchange, Inc.; Notice of Preliminary Permit Application Accepted for Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-30

... and Fairmont) and two existing, 36- and 54- inch diameter steel pipelines; (2) three proposed powerhouses, each to contain a 0.37-megawatt-(MW) turbine-generating unit, with a total capacity of 1.11 MW...-in point of a local power company grid system. The project would produce an estimated average annual...

Manufacturing Ethyl Acetate From Fermentation Ethanol

NASA Technical Reports Server (NTRS)

Rohatgi, Naresh K.; Ingham, John D.

1991-01-01

Conceptual process uses dilute product of fermentation instead of concentrated ethanol. Low-concentration ethanol, extracted by vacuum from fermentation tank, and acetic acid constitutes feedstock for catalytic reaction. Product of reaction goes through steps that increases ethyl acetate content to 93 percent by weight. To conserve energy, heat exchangers recycle waste heat to preheat process streams at various points.

The mechanism for water exchange in [UO(2)(H(2)O)(5)](2+) and [UO(2)(oxalate)(2)(H(2)O)](2-), as studied by quantum chemical methods.

PubMed

Vallet, V; Wahlgren, U; Schimmelpfennig, B; Szabó, Z; Grenthe, I

2001-12-05

The mechanisms for the exchange of water between [UO(2)(H(2)O)(5)](2+), [UO(2)(oxalate)(2)(H(2)O)](2)(-)(,) and water solvent along dissociative (D), associative (A) and interchange (I) pathways have been investigated with quantum chemical methods. The choice of exchange mechanism is based on the computed activation energy and the geometry of the identified transition states and intermediates. These quantities were calculated both in the gas phase and with a polarizable continuum model for the solvent. There is a significant and predictable difference between the activation energy of the gas phase and solvent models: the energy barrier for the D-mechanism increases in the solvent as compared to the gas phase, while it decreases for the A- and I-mechanisms. The calculated activation energy, Delta U(++), for the water exchange in [UO(2)(H(2)O)(5)](2+) is 74, 19, and 21 kJ/mol, respectively, for the D-, A-, and I-mechanisms in the solvent, as compared to the experimental value Delta H(++) = 26 +/- 1 kJ/mol. This indicates that the D-mechanism for this system can be ruled out. The energy barrier between the intermediates and the transition states is small, indicating a lifetime for the intermediate approximately 10(-10) s, making it very difficult to distinguish between the A- and I-mechanisms experimentally. There is no direct experimental information on the rate and mechanism of water exchange in [UO(2)(oxalate)(2)(H(2)O)](2-) containing two bidentate oxalate ions. The activation energy and the geometry of transition states and intermediates along the D-, A-, and I-pathways were calculated both in the gas phase and in a water solvent model, using a single-point MP2 calculation with the gas phase geometry. The activation energy, Delta U(++), in the solvent for the D-, A-, and I-mechanisms is 56, 12, and 53 kJ/mol, respectively. This indicates that the water exchange follows an associative reaction mechanism. The geometry of the A- and I-transition states for both [UO(2)(H(2)O)(5)](2+) and [UO(2)(oxalate)(2)(H(2)O)](2-) indicates that the entering/leaving water molecules are located outside the plane formed by the spectator ligands.

CaMn 2Sb 2: Spin waves on a frustrated antiferromagnetic honeycomb lattice

DOE PAGES

McNally, D. E.; Simonson, J. W.; Kistner-Morris, J. J.; ...

2015-05-22

Here we presenmore » t inelastic neutron scattering measurements of the antiferromagnetic insulator CaMn 2 Sb 2 , which consists of corrugated honeycomb layers of Mn. The dispersion of magnetic excitations has been measured along the H and L directions in reciprocal space, with a maximum excitation energy of ≈ 24 meV. These excitations are well described by spin waves in a Heisenberg model, including first-and second-neighbor exchange interactions J 1 and J 2 in the Mn plane and also an exchange interaction between planes. The determined ratio J 2/J 1 ≈ 1/6 suggests that CaMn 2 Sb 2 is an example of a compound that lies very close to the mean field tricritical point, known for the classical Heisenberg model on the honeycomb lattice, where the Néel phase and two different spiral phases coexist. Lastly, the magnitude of the determined exchange interactions reveals a mean field ordering temperature ≈ 4 times larger than the reported Néel temperature T N = 85 K, suggesting significant frustration arising from proximity to the tricritical point.« less

Active heat exchange system development for latent heat thermal energy storage

NASA Technical Reports Server (NTRS)

Alario, J.; Haslett, R.

1980-01-01

Various active heat exchange concepts were identified from among three generic categories: scrapers, agitators/vibrators and slurries. The more practical ones were given a more detailed technical evaluation and an economic comparison with a passive tube-shell design for a reference application. Two concepts selected for hardware development are a direct contact heat exchanger in which molten salt droplets are injected into a cooler counterflowing stream of liquid metal carrier fluid, and a rotating drum scraper in which molten salt is sprayed onto the circumference of a rotating drum, which contains the fluid heat sink in an internal annulus near the surface. A fixed scraper blade removes the solidified salt from the surface which has been nickel plated to decrease adhesion forces. Suitable phase change material (PCM) storage media with melting points in the temperature range of interest (250 C to 400 C) were investigated. The specific salt recommended for laboratory tests was a chloride eutectic (20.5KCl-24/5 NaCl-55.0MgCl 2% by wt.), with a nominal melting point of 385 C.

Evaluation of the exchange interaction and crystal fields in a prototype Dy2 SMM

NASA Astrophysics Data System (ADS)

Zhang, Qing; Sarachik, Myriam; Baker, Michael; Chen, Yizhang; Kent, Andrew; Pineda, Eufemio; McInnes, Eric

In order to gain an understanding of the INS and magnetization data obtained for Dy2, the simplest member of a newly synthesized family of dysprosium-based molecular magnets, we report on calculations of the magnetic behavior of a Dy2 cluster with the formula [hqH2][Dy2(hq)4(NO3)3].MeOH. The molecular complex contains one high symmetry Dy(III) ion and one low symmetry Dy(III) ion. Our calculations suggest that exchange coupling between the two ions controls the behavior of the magnetization at low temperature, while the crystal field of the low symmetry Dy(III) ion controls the behavior at higher temperature. A point charge electrostatic model, based on crystallographic coordinates, provides a starting point for the determination of the crystal field. Parameters in these calculations are adjusted to provide best fits to inelastic neutron scattering data (INS) and low temperature magnetometry: the INS measurements access crystal field energies and low temperature magnetization probes the Dy-Dy exchange interaction. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

Consistent calculation of the screening and exchange effects in allowed β- transitions

NASA Astrophysics Data System (ADS)

Mougeot, X.; Bisch, C.

2014-07-01

The atomic exchange effect has previously been demonstrated to have a great influence at low energy on the Pu241 β- transition. The screening effect has been given as a possible explanation for a remaining discrepancy. Improved calculations have been made to consistently evaluate these two atomic effects, compared here to the recent high-precision measurements of Pu241 and Ni63 β spectra. In this paper a screening correction has been defined to account for the spatial extension of the electron wave functions. Excellent overall agreement of about 1% from 500 eV to the end-point energy has been obtained for both β spectra, which demonstrates that a rather simple β decay model for allowed transitions, including atomic effects within an independent-particle model, is sufficient to describe well the current most precise measurements.

Zero Gravity Cryogenic Vent System Concepts for Upper Stages

NASA Technical Reports Server (NTRS)

Flachbart, Robin H.; Holt, James B.; Hastings, Leon J.

1999-01-01

The capability to vent in zero gravity without resettling is a technology need that involves practically all uses of sub-critical cryogenics in space. Venting without resettling would extend cryogenic orbital transfer vehicle capabilities. However, the lack of definition regarding liquid/ullage orientation coupled with the somewhat random nature of the thermal stratification and resulting pressure rise rates, lead to significant technical challenges. Typically a zero gravity vent concept, termed a thermodynamic vent system (TVS), consists of a tank mixer to destratify the propellant, combined with a Joule-Thomson (J-T) valve to extract thermal energy from the propellant. Marshall Space Flight Center's (MSFC's) Multipurpose Hydrogen Test Bed (MHTB) was used to test both spray bar and axial jet TVS concepts. The axial jet system consists of a recirculation pump heat exchanger unit. The spray bar system consists of a recirculation pump, a parallel flow concentric tube, heat exchanger, and a spray bar positioned close to the longitudinal axis of the tank. The operation of both concepts is similar. In the mixing mode, the recirculation pump withdraws liquid from the tank and sprays it into the tank liquid, ullage, and exposed tank surfaces. When energy is required. a small portion of the recirculated liquid is passed sequentially through the J-T expansion valve, the heat exchanger, and is vented overboard. The vented vapor cools the circulated bulk fluid, thereby removing thermal energy and reducing tank pressure. The pump operates alone, cycling on and off, to destratify the tank liquid and ullage until the liquid vapor pressure reaches the lower set point. At that point. the J-T valve begins to cycle on and off with the pump. Thus, for short duration missions, only the mixer may operate, thus minimizing or even eliminating, boil-off losses.

Zero Gravity Cryogenic Vent System Concepts for Upper Stages

NASA Technical Reports Server (NTRS)

Flachbart, Robin H.; Holt, James B.; Hastings, Leon J.

2001-01-01

The capability to vent in zero gravity without resettling is a technology need that involves practically all uses of sub-critical cryogenics in space, and would extend cryogenic orbital transfer vehicle capabilities. However, the lack of definition regarding liquid/ullage orientation coupled with the somewhat random nature of the thermal stratification and resulting pressure rise rates, lead to significant technical challenges. Typically a zero gravity vent concept, termed a thermodynamic vent system (TVS), consists of a tank mixer to destratify the propellant, combined with a Joule-Thomson (J-T) valve to extract thermal energy from the propellant. Marshall Space Flight Center's (MSFC's) Multipurpose Hydrogen Test Bed (MHTB) was used to test both spray-bar and axial jet TVS concepts. The axial jet system consists of a recirculation pump heat exchanger unit. The spray-bar system consists of a recirculation pump, a parallel flow concentric tube heat exchanger, and a spray-bar positioned close to the longitudinal axis of the tank. The operation of both concepts is similar. In the mixing mode, the recirculation pump withdraws liquid from the tank and sprays it into the tank liquid, ullage, and exposed tank surfaces. When energy extraction is required, a small portion of the recirculated liquid is passed sequentially through the J-T expansion valve, the heat exchanger, and is vented overboard. The vented vapor cools the circulated bulk fluid, thereby removing thermal energy and reducing tank pressure. The pump operates alone, cycling on and off, to destratify the tank liquid and ullage until the liquid vapor pressure reaches the lower set point. At that point, the J-T valve begins to cycle on and off with the pump. Thus, for short duration missions, only the mixer may operate, thus minimizing or even eliminating boil-off losses.

Wave Engine Topping Cycle Assessment

NASA Technical Reports Server (NTRS)

Welch, Gerard E.

1996-01-01

The performance benefits derived by topping a gas turbine engine with a wave engine are assessed. The wave engine is a wave rotor that produces shaft power by exploiting gas dynamic energy exchange and flow turning. The wave engine is added to the baseline turboshaft engine while keeping high-pressure-turbine inlet conditions, compressor pressure ratio, engine mass flow rate, and cooling flow fractions fixed. Related work has focused on topping with pressure-exchangers (i.e., wave rotors that provide pressure gain with zero net shaft power output); however, more energy can be added to a wave-engine-topped cycle leading to greater engine specific-power-enhancement The energy addition occurs at a lower pressure in the wave-engine-topped cycle; thus the specific-fuel-consumption-enhancement effected by ideal wave engine topping is slightly lower than that effected by ideal pressure-exchanger topping. At a component level, however, flow turning affords the wave engine a degree-of-freedom relative to the pressure-exchanger that enables a more efficient match with the baseline engine. In some cases, therefore, the SFC-enhancement by wave engine topping is greater than that by pressure-exchanger topping. An ideal wave-rotor-characteristic is used to identify key wave engine design parameters and to contrast the wave engine and pressure-exchanger topping approaches. An aerodynamic design procedure is described in which wave engine design-point performance levels are computed using a one-dimensional wave rotor model. Wave engines using various wave cycles are considered including two-port cycles with on-rotor combustion (valved-combustors) and reverse-flow and through-flow four-port cycles with heat addition in conventional burners. A through-flow wave cycle design with symmetric blading is used to assess engine performance benefits. The wave-engine-topped turboshaft engine produces 16% more power than does a pressure-exchanger-topped engine under the specified topping constraints. Positive and negative aspects of wave engine topping in gas turbine engines are identified.

Analysis of Power System Low Frequency Oscillation Based on Energy Shift Theory

NASA Astrophysics Data System (ADS)

Zhang, Junfeng; Zhang, Chunwang; Ma, Daqing

2018-01-01

In this paper, a new method for analyzing low-frequency oscillation between analytic areas based on energy coefficient is proposed. The concept of energy coefficient is proposed by constructing the energy function, and the low-frequency oscillation is analyzed according to the energy coefficient under the current operating conditions; meanwhile, the concept of model energy is proposed to analyze the energy exchange behavior between two generators. Not only does this method provide an explanation of low-frequency oscillation from the energy point of view, but also it helps further reveal the dynamic behavior of complex power systems. The case analysis of four-machine two-area and the power system of Jilin Power Grid proves the correctness and effectiveness of the proposed method in low-frequency oscillation analysis of power system.

First-principles investigation of quantum transport through an endohedral N@C60 in the Coulomb blockade regime.

PubMed

Yu, Zhizhou; Chen, Jian; Zhang, Lei; Wang, Jian

2013-12-11

We report an investigation of Coulomb blockade transport through an endohedral N@C60 weakly coupled with aluminum leads, employing the first-principles method combined with the Keldysh non-equilibrium Green's function derived from the equation of motion beyond the Hartree-Fock approximation. The differential conductance characteristics of the molecular device are calculated within the Coulomb blockade regime, which shows the Coulomb diamond as observed experimentally. When the gate voltage is less than that of the degeneracy point, there are two peaks in the differential conductance with an excited state induced by the change of the exchange interaction between the spin of C60 and the encapsulated nitrogen atom due to the transition from N@C(1-)(60) to N@C(2-)(60), while for a gate voltage larger than that of the degeneracy point, no excited state is available due to the quenching of exchange energy. As a result, there is only one Coulomb blockade peak in the differential conductance from the electron tunneling through the highest energy level below the Fermi level. Our first-principles results are in good agreement with experimental data obtained by an endohedral N@C60 molecular device.

Energy-Efficient Implementation of ECDH Key Exchange for Wireless Sensor Networks

NASA Astrophysics Data System (ADS)

Lederer, Christian; Mader, Roland; Koschuch, Manuel; Großschädl, Johann; Szekely, Alexander; Tillich, Stefan

Wireless Sensor Networks (WSNs) are playing a vital role in an ever-growing number of applications ranging from environmental surveillance over medical monitoring to home automation. Since WSNs are often deployed in unattended or even hostile environments, they can be subject to various malicious attacks, including the manipulation and capture of nodes. The establishment of a shared secret key between two or more individual nodes is one of the most important security services needed to guarantee the proper functioning of a sensor network. Despite some recent advances in this field, the efficient implementation of cryptographic key establishment for WSNs remains a challenge due to the resource constraints of small sensor nodes such as the MICAz mote. In this paper we present a lightweight implementation of the elliptic curve Diffie-Hellman (ECDH) key exchange for ZigBee-compliant sensor nodes equipped with an ATmega128 processor running the TinyOS operating system. Our implementation uses a 192-bit prime field specified by the NIST as underlying algebraic structure and requires only 5.20 ·106 clock cycles to compute a scalar multiplication if the base point is fixed and known a priori. A scalar multiplication using a random base point takes about 12.33 ·106 cycles. Our results show that a full ECDH key exchange between two MICAz motes consumes an energy of 57.33 mJ (including radio communication), which is significantly better than most previously reported ECDH implementations on comparable platforms.

The next step in health data exchanges: trust and privacy in exchange networks.

PubMed

Gravely, Steve D; Whaley, Erin S

2009-01-01

The rapid development of health information exchanges (HIE), regional health information organizations (RHIO), the Nationwide Health Information Network (NHIN) and other data exchange platforms for health records creates complex and multifaceted challenges for protecting the privacy and security of health information. Often these issues are addressed in a contractual agreement between two parties seeking to exchange data. Until recently, this point-to-point approach has been acceptable because there were few operational HIEs or RHIOs that were ready, willing and able to actually exchange data. With the proliferation of HIEs and RHIOs that are either operational or on the cusp of being operational, the utility of point-to-point is diminishing. It is no longer efficient for a RHIO to negotiate a separate data exchange agreement with every one of its exchange partners. The evolving model for data exchange agreements is a multi-party trust agreement. This article will examine the crucial components of a multi-party trust agreement.

Dynamically biased statistical model for the ortho/para conversion in the H2 + H3+ → H3+ + H2 reaction.

PubMed

Gómez-Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Sanz-Sanz, Cristina; Zanchet, Alexandre; Roncero, Octavio

2012-09-07

In this work we present a dynamically biased statistical model to describe the evolution of the title reaction from statistical to a more direct mechanism, using quasi-classical trajectories (QCT). The method is based on the one previously proposed by Park and Light [J. Chem. Phys. 126, 044305 (2007)]. A recent global potential energy surface is used here to calculate the capture probabilities, instead of the long-range ion-induced dipole interactions. The dynamical constraints are introduced by considering a scrambling matrix which depends on energy and determine the probability of the identity/hop/exchange mechanisms. These probabilities are calculated using QCT. It is found that the high zero-point energy of the fragments is transferred to the rest of the degrees of freedom, what shortens the lifetime of H(5)(+) complexes and, as a consequence, the exchange mechanism is produced with lower proportion. The zero-point energy (ZPE) is not properly described in quasi-classical trajectory calculations and an approximation is done in which the initial ZPE of the reactants is reduced in QCT calculations to obtain a new ZPE-biased scrambling matrix. This reduction of the ZPE is explained by the need of correcting the pure classical level number of the H(5)(+) complex, as done in classical simulations of unimolecular processes and to get equivalent quantum and classical rate constants using Rice-Ramsperger-Kassel-Marcus theory. This matrix allows to obtain a ratio of hop/exchange mechanisms, α(T), in rather good agreement with recent experimental results by Crabtree et al. [J. Chem. Phys. 134, 194311 (2011)] at room temperature. At lower temperatures, however, the present simulations predict too high ratios because the biased scrambling matrix is not statistical enough. This demonstrates the importance of applying quantum methods to simulate this reaction at the low temperatures of astrophysical interest.

Dynamically biased statistical model for the ortho/para conversion in the H2+H3+ --> H3++ H2 reaction

NASA Astrophysics Data System (ADS)

Gómez-Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Sanz-Sanz, Cristina; Zanchet, Alexandre; Roncero, Octavio

2012-09-01

In this work we present a dynamically biased statistical model to describe the evolution of the title reaction from statistical to a more direct mechanism, using quasi-classical trajectories (QCT). The method is based on the one previously proposed by Park and Light [J. Chem. Phys. 126, 044305 (2007), 10.1063/1.2430711]. A recent global potential energy surface is used here to calculate the capture probabilities, instead of the long-range ion-induced dipole interactions. The dynamical constraints are introduced by considering a scrambling matrix which depends on energy and determine the probability of the identity/hop/exchange mechanisms. These probabilities are calculated using QCT. It is found that the high zero-point energy of the fragments is transferred to the rest of the degrees of freedom, what shortens the lifetime of H_5^+ complexes and, as a consequence, the exchange mechanism is produced with lower proportion. The zero-point energy (ZPE) is not properly described in quasi-classical trajectory calculations and an approximation is done in which the initial ZPE of the reactants is reduced in QCT calculations to obtain a new ZPE-biased scrambling matrix. This reduction of the ZPE is explained by the need of correcting the pure classical level number of the H_5^+ complex, as done in classical simulations of unimolecular processes and to get equivalent quantum and classical rate constants using Rice-Ramsperger-Kassel-Marcus theory. This matrix allows to obtain a ratio of hop/exchange mechanisms, α(T), in rather good agreement with recent experimental results by Crabtree et al. [J. Chem. Phys. 134, 194311 (2011), 10.1063/1.3587246] at room temperature. At lower temperatures, however, the present simulations predict too high ratios because the biased scrambling matrix is not statistical enough. This demonstrates the importance of applying quantum methods to simulate this reaction at the low temperatures of astrophysical interest.

High Energy Scattering in the AdS/CFT Correspondence

NASA Astrophysics Data System (ADS)

Penedones, Joao

2007-12-01

This work explores the celebrated AdS/CFT correspondence in the regime of high energy scattering in Anti--de Sitter (AdS) spacetime. In particular, we develop the eikonal approximation to high energy scattering in AdS and explore its consequences for the dual Conformal Field Theory (CFT). Using position space Feynman rules, we rederive the eikonal approximation for high energy scattering in flat space. Following this intuitive position space perspective, we then generalize the eikonal approximation for high energy scattering in AdS and other spacetimes. Remarkably, we are able to resum, in terms of a generalized phase shift, ladder and cross ladder Witten diagrams associated to the exchange of an AdS spin j field, to all orders in the coupling constant. By the AdS/CFT correspondence, the eikonal amplitude in AdS is related to the four point function of CFT primary operators in the regime of large 't Hooft coupling, including all terms of the 1/N expansion. We then show that the eikonal amplitude determines the behavior of the CFT four point function for small values of the cross ratios in a Lorentzian regime and that this controls its high spin and dimension conformal partial wave decomposition. These results allow us to determine the anomalous dimension of high spin and dimension double trace primary operators, by relating it to the AdS eikonal phase shift. Finally we find that, at large energies and large impact parameters in AdS, the gravitational interaction dominates all other interactions, as in flat space. Therefore, the anomalous dimension of double trace operators, associated to graviton exchange in AdS, yields a universal prediction for CFT's with AdS gravitational duals.

Proceedings of a symposium on the elements of a national energy policy and dedication of Raymond C. Moore Hall, September 28--29, 1973

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

Waldron, G.A.

1973-01-01

The symposium was convened to dedicate the new Kansas Geological Survey building at the University of Kansas and conduct an exchange of ideas on the elements of a national energy policy. Dr. William W. Hambleton presented the introductory speech. Papers presented were: The elements of a national energy policy, Merrill W. Haas; A national energy policy - what should it include, Dr. Wilson M. Laird; Elements of a national energy policy, John D. Emerson, National energy policy and environmental quality, Dr. Beatrice E. Willard; Energy and the environment, Jerome H. Svore; A congressional point of view on energy policy, Senatormore » Clifford P. Hansen; and The time element in a national energy policy, Governor Robert D. Ray of Iowa. The dedication program followed. (MCW)« less

Fractal universe and quantum gravity.

PubMed

Calcagni, Gianluca

2010-06-25

We propose a field theory which lives in fractal spacetime and is argued to be Lorentz invariant, power-counting renormalizable, ultraviolet finite, and causal. The system flows from an ultraviolet fixed point, where spacetime has Hausdorff dimension 2, to an infrared limit coinciding with a standard four-dimensional field theory. Classically, the fractal world where fields live exchanges energy momentum with the bulk with integer topological dimension. However, the total energy momentum is conserved. We consider the dynamics and the propagator of a scalar field. Implications for quantum gravity, cosmology, and the cosmological constant are discussed.

On the accuracy of instantaneous gas exchange rates, energy expenditure and respiratory quotient calculations obtained from indirect whole room calorimetry.

PubMed

Gribok, Andrei; Hoyt, Reed; Buller, Mark; Rumpler, William

2013-06-01

This paper analyzes the accuracy of metabolic rate calculations performed in the whole room indirect calorimeter using the molar balance equations. The equations are treated from the point of view of cause-effect relationship where the gaseous exchange rates representing the unknown causes need to be inferred from a known, noisy effect-gaseous concentrations. Two methods of such inference are analyzed. The first method is based on the previously published regularized deconvolution of the molar balance equation and the second one, proposed in this paper, relies on regularized differentiation of gaseous concentrations. It is found that both methods produce similar results for the absolute values of metabolic variables and their accuracy. The uncertainty for O2 consumption rate is found to be 7% and for CO2 production--3.2%. The uncertainties in gaseous exchange rates do not depend on the absolute values of O2 consumption and CO2 production. In contrast, the absolute uncertainty in respiratory quotient is a function of the gaseous exchange rates and varies from 9.4% during the night to 2.3% during moderate exercise. The uncertainty in energy expenditure was found to be 5.9% and independent of the level of gaseous exchange. For both methods, closed form analytical formulas for confidence intervals are provided allowing quantification of uncertainty for four major metabolic variables in real world studies.

Rotational Energy Transfer and Collisional Induced Raman Linewidths in N2 Gas. 1; Energy Transfer Rates

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Green, Sheldon; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Rotationally inelastic transitions of N2 have been studied in the coupled state (CS) and infinite-order-sudden (IOS) approximations, using the N2-N2 rigidrotor potential of van der Avoird et al. For benchmarking purposes, close coupling (CC) calculations have also been carried out over a limited energy range. The CC and CS cross sections have been obtained both with and without identical molecule exchange symmetry, whereas exchange was neglected in the IOS calculations. The CS results track the CC cross sections rather well; between 113 - 219 cm(exp -1) the average deviation is 14%. Comparison between the CS and IOS cross sections at the high energy end of the CS calculation, 500 - 680 cm(exp -1), shows that IOS is sensitive to the amount of inelasticity and the results for large DELTA J transitions are subject to larger errors. It is found that the state-to-state cross sections with even and odd exchange symmetry agree to better than 2% and are well represented as a sum of direct and exchange cross sections for distinguishable molecules, an indication of the applicability of a classical treatment for this system. This result, however, does not apply to partial cross sections for given total J, but arises from a near cancellation in summing over partial waves. In order to use rigid-rotor results for the calculation of effective rotational excitation rates of N2 in the v=1 vibrational level colliding with bath N2 molecules in the v=0 level, it is assumed that exchange scattering between molecules in different vibrational levels is negligible and direct scattering is independent of Y. Good agreement with room temperature experimental data is obtained. The effective rates determined using the IOS and energy corrected sudden (ECS) approximations are also in reasonable agreement with experiment, with the ECS results being somewhat better. The problem with a degeneracy factor in earlier cross section expressions for collisions between identical molecules is pointed out and corrected.

Theoretical investigation of exchange and recombination reactions in O(3P)+NO(2Π) collisions

NASA Astrophysics Data System (ADS)

Ivanov, M. V.; Zhu, H.; Schinke, R.

2007-02-01

We present a detailed dynamical study of the kinetics of O(P3)+NO(Π2) collisions including O atom exchange reactions and the recombination of NO2. The classical trajectory calculations are performed on the lowest A'2 and A″2 potential energy surfaces, which were calculated by ab initio methods. The calculated room temperature exchange reaction rate coefficient, kex, is in very good agreement with the measured one. The high-pressure recombination rate coefficient, which is given by the formation rate coefficient and to a good approximation equals 2kex, overestimates the experimental data by merely 20%. The pressure dependence of the recombination rate, kr, is described within the strong-collision model by assigning a stabilization probability to each individual trajectory. The measured falloff curve is well reproduced over five orders of magnitude by a single parameter, i.e., the strong-collision stabilization frequency. The calculations also yield the correct temperature dependence, kr∝T-1.5, of the low-pressure recombination rate coefficient. The dependence of the rate coefficients on the oxygen isotopes are investigated by incorporating the difference of the zero-point energies between the reactant and product NO radicals, ΔZPE, into the potential energy surface. Similar isotope effects as for ozone are predicted for both the exchange reaction and the recombination. Finally, we estimate that the chaperon mechanism is not important for the recombination of NO2, which is in accord with the overall T-1.4 dependence of the measured recombination rate even in the low temperature range.

Design of exchange-correlation functionals through the correlation factor approach

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

Pavlíková Přecechtělová, Jana, E-mail: j.precechtelova@gmail.com, E-mail: Matthias.Ernzerhof@UMontreal.ca; Institut für Chemie, Theoretische Chemie / Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin; Bahmann, Hilke

The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlationmore » factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.« less

Thermal energy storage systems using fluidized bed heat exchangers

NASA Technical Reports Server (NTRS)

Weast, T.; Shannon, L.

1980-01-01

A rotary cement kiln and an electric arc furnace were chosen for evaluation to determine the applicability of a fluid bed heat exchanger (FBHX) for thermal energy storage (TES). Multistage shallow bed FBHX's operating with high temperature differences were identified as the most suitable for TES applications. Analysis of the two selected conceptual systems included establishing a plant process flow configuration, an operational scenario, a preliminary FBHX/TES design, and parametric analysis. A computer model was developed to determine the effects of the number of stages, gas temperatures, gas flows, bed materials, charge and discharge time, and parasitic power required for operation. The maximum national energy conservation potential of the cement plant application with TES is 15.4 million barrels of oil or 3.9 million tons of coal per year. For the electric arc furnance application the maximum national conservation potential with TES is 4.5 million barrels of oil or 1.1 million tons of coal per year. Present time of day utility rates are near the breakeven point required for the TES system. Escalation of on-peak energy due to critical fuel shortages could make the FBHX/TES applications economically attractive in the future.

Thermal energy storage systems using fluidized bed heat exchangers

NASA Astrophysics Data System (ADS)

Weast, T.; Shannon, L.

1980-06-01

A rotary cement kiln and an electric arc furnace were chosen for evaluation to determine the applicability of a fluid bed heat exchanger (FBHX) for thermal energy storage (TES). Multistage shallow bed FBHX's operating with high temperature differences were identified as the most suitable for TES applications. Analysis of the two selected conceptual systems included establishing a plant process flow configuration, an operational scenario, a preliminary FBHX/TES design, and parametric analysis. A computer model was developed to determine the effects of the number of stages, gas temperatures, gas flows, bed materials, charge and discharge time, and parasitic power required for operation. The maximum national energy conservation potential of the cement plant application with TES is 15.4 million barrels of oil or 3.9 million tons of coal per year. For the electric arc furnance application the maximum national conservation potential with TES is 4.5 million barrels of oil or 1.1 million tons of coal per year. Present time of day utility rates are near the breakeven point required for the TES system. Escalation of on-peak energy due to critical fuel shortages could make the FBHX/TES applications economically attractive in the future.

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

Covey, S.K.

As this century comes to a close, landfills are being opened, closed and mined for resources; commercial businesses and manufacturers are under pressure to be responsible both environmentally and economically. The timing is right for individuals and organizations to start listening to each other and working cooperatively for a greater good. In 1996, an ad hoc group of state government agencies, private business, not-for-profits and educational institutions met to discuss the potential for a materials exchange in Ohio. The Ohio Materials Exchange (OMEX) exists today from the cooperation and funding form the Ohio Environmental Education Fund (OEEF), The Association ofmore » Ohio Recyclers (AOR) in cooperation with Waste Alternatives, Inc., The Ohio Environmental Protection Agency (OhEPA) (Division of Solid and Infectious Waste Management and the Office of Pollution Prevention), The Ohio Department of Natural Resources (Division of Recycling and Litter Prevention) and the Ohio Department of Development (ODOD) (Office of Energy Efficiency OEE). In addition, private business, solid waste management districts and individual organizations who use the exchange actively help guide and market the program. The author was employed with the ODOD-OEE and a member of the planning team. A materials exchange allows companies to trade, sell or give away unwanted materials to one another and use it as raw material for manufacturing or reuse in its existing form (Table 1.). Materials exchanges were both out of necessity in World War II but are continuing due to foresight. (EPA 1994) The exchange of raw product, rejects or waste can reduce waste and save energy. Not only do recycled materials often use less energy to produce the product, the trading may save hauling or disposal costs, that could then be diverted to purchase new, more efficient equipment. The materials available or wanted are collected into lists. These lists may take the form of catalogs, fax-back systems, Internet or computer or index cards with a rolodex and a phone. A form is filled out requesting contact information. From that point, the arrangements are made between the trading partners. Often the exchange host will attempt to find out if a successful trade has been made. All liability issues are usually assumed by the trading partners and not the exchange service. This paper includes references for further reading concerning the history and impact of local, regional and national exchanges.« less

Super-exchange in transition-metal oxides

NASA Astrophysics Data System (ADS)

Harrison, Walter

2007-03-01

Using contemporary tight-binding theory and parameters[1]. Anderson's perturbation approach [2] gives a qualitatively correct energy difference (a factor 2.3 too high) between ferromagnetic and antiferromagnetic configurations for MnO, It corresponds to a Heisenberg model with J2/J1= 11/7. Perturbation theory fails as the energy denominator gets smaller for FeO and CoO, and changes sign for NiO. Use of the special- points method to treat exchange-split bands gives smaller values not well characterized by a J1 and J2. Carrying it out self-consistently reorders the NiO levels and leads to still smaller energy differences near experiment for all four oxides, as estimated from the experimental N'eel temperature TN , The theory predicts a variation with pressure corresponding to (d/ TN)TN/d = -12.2 for MnO , near experiment, dropping to -9.1 for NiO. The theory is applicable also to the paramagnetic susceptibility. [1] Walter A. Harrison, Elementary Electronic Structure, World Scientific (Singapore, 1999), revised edition (2004). [2] P. W. Anderson, Phys. Rev. 115, 2 (1959).

NETL's Energy Data Exchange (EDX) - a coordination, collaboration, and data resource discovery platform for energy science

NASA Astrophysics Data System (ADS)

Rose, K.; Rowan, C.; Rager, D.; Dehlin, M.; Baker, D. V.; McIntyre, D.

2015-12-01

Multi-organizational research teams working jointly on projects often encounter problems with discovery, access to relevant existing resources, and data sharing due to large file sizes, inappropriate file formats, or other inefficient options that make collaboration difficult. The Energy Data eXchange (EDX) from Department of Energy's (DOE) National Energy Technology Laboratory (NETL) is an evolving online research environment designed to overcome these challenges in support of DOE's fossil energy goals while offering improved access to data driven products of fossil energy R&D such as datasets, tools, and web applications. In 2011, development of NETL's Energy Data eXchange (EDX) was initiated and offers i) a means for better preserving of NETL's research and development products for future access and re-use, ii) efficient, discoverable access to authoritative, relevant, external resources, and iii) an improved approach and tools to support secure, private collaboration and coordination between multi-organizational teams to meet DOE mission and goals. EDX presently supports fossil energy and SubTER Crosscut research activities, with an ever-growing user base. EDX is built on a heavily customized instance of the open source platform, Comprehensive Knowledge Archive Network (CKAN). EDX connects users to externally relevant data and tools through connecting to external data repositories built on different platforms and other CKAN platforms (e.g. Data.gov). EDX does not download and repost data or tools that already have an online presence. This leads to redundancy and even error. If a relevant resource already has an online instance, is hosted by another online entity, EDX will point users to that external host either using web services, inventorying URLs and other methods. EDX offers users the ability to leverage private-secure capabilities custom built into the system. The team is presently working on version 3 of EDX which will incorporate big data analytical capabilities amongst other advanced features.

Microfluidic curved-channel centrifuge for solution exchange of target microparticles and their simultaneous separation from bacteria.

PubMed

Bayat, Pouriya; Rezai, Pouya

2018-05-21

One of the common operations in sample preparation is to separate specific particles (e.g. target cells, embryos or microparticles) from non-target substances (e.g. bacteria) in a fluid and to wash them into clean buffers for further processing like detection (called solution exchange in this paper). For instance, solution exchange is widely needed in preparing fluidic samples for biosensing at the point-of-care and point-of-use, but still conducted via the use of cumbersome and time-consuming off-chip analyte washing and purification techniques. Existing small-scale and handheld active and passive devices for washing particles are often limited to very low throughputs or require external sources of energy. Here, we integrated Dean flow recirculation of two fluids in curved microchannels with selective inertial focusing of target particles to develop a microfluidic centrifuge device that can isolate specific particles (as surrogates for target analytes) from bacteria and wash them into a clean buffer at high throughput and efficiency. We could process micron-size particles at a flow rate of 1 mL min-1 and achieve throughputs higher than 104 particles per second. Our results reveal that the device is capable of singleplex solution exchange of 11 μm and 19 μm particles with efficiencies of 86 ± 2% and 93 ± 0.7%, respectively. A purity of 96 ± 2% was achieved in the duplex experiments where 11 μm particles were isolated from 4 μm particles. Application of our device in biological assays was shown by performing duplex experiments where 11 μm or 19 μm particles were isolated from an Escherichia coli bacterial suspension with purities of 91-98%. We envision that our technique will have applications in point-of-care devices for simultaneous purification and solution exchange of cells and embryos from smaller substances in high-volume suspensions at high throughput and efficiency.

Simulation study on exchange interaction and unique magnetization near ferromagnetic morphotropic phase boundary.

PubMed

Wei, Songrui; Liao, Xiaoqi; Gao, Yipeng; Yang, Sen; Wang, Dong; Song, Xiaoping

2017-11-08

Extensive efforts have been made in searching enhanced functionalities near the so-called morphotropic phase boundaries (MPBs) in both ferroelectric and ferromagnetic materials. Due to the exchange anti-symmetry of the wave function of fermions, it is widely recognized that the exchange interaction plays a critical role in ferromagnetism. As a quantum effect, the exchange interaction is magnitudes larger than electric interaction, leading to a fundamental difference between ferroelectricity and ferromagnetism. In this paper, we establish an energetic model capturing the interplay among the anisotropy energy, magnetostatic energy and the exchange energy to investigate systematically the effects of the exchange energy on the behavior of the ferromagnetic MPB. For the first time, it is found that the exchange energy can narrow the width of MPB region in the composition temperature phase diagram for ferromagnetic MPB systems. As temperature increases, MPB region becomes wider because of the weakening of the exchange interaction. Our simulation results suggest that the exchange energy play a critical role on the unique behavior of ferromagnetic MPB, which is in contrast different from that of ferroelectric MPB.

ASME code considerations for the compact heat exchanger

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

Nestell, James; Sham, Sam

2015-08-31

The mission of the U.S. Department of Energy (DOE), Office of Nuclear Energy is to advance nuclear power in order to meet the nation's energy, environmental, and energy security needs. Advanced high temperature reactor systems such as sodium fast reactors and high and very high temperature gas-cooled reactors are being considered for the next generation of nuclear reactor plant designs. The coolants for these high temperature reactor systems include liquid sodium and helium gas. Supercritical carbon dioxide (sCO₂), a fluid at a temperature and pressure above the supercritical point of CO₂, is currently being investigated by DOE as a workingmore » fluid for a nuclear or fossil-heated recompression closed Brayton cycle energy conversion system that operates at 550°C (1022°F) at 200 bar (2900 psi). Higher operating temperatures are envisioned in future developments. All of these design concepts require a highly effective heat exchanger that transfers heat from the nuclear or chemical reactor to the chemical process fluid or the to the power cycle. In the nuclear designs described above, heat is transferred from the primary to the secondary loop via an intermediate heat exchanger (IHX) and then from the intermediate loop to either a working process or a power cycle via a secondary heat exchanger (SHX). The IHX is a component in the primary coolant loop which will be classified as "safety related." The intermediate loop will likely be classified as "not safety related but important to safety." These safety classifications have a direct bearing on heat exchanger design approaches for the IHX and SHX. The very high temperatures being considered for the VHTR will require the use of very high temperature alloys for the IHX and SHX. Material cost considerations alone will dictate that the IHX and SHX be highly effective; that is, provide high heat transfer area in a small volume. This feature must be accompanied by low pressure drop and mechanical reliability and robustness. Classic shell and tube designs will be large and costly, and may only be appropriate in steam generator service in the SHX where boiling inside the tubes occurs. For other energy conversion systems, all of these features can be met in a compact heat exchanger design. This report will examine some of the ASME Code issues that will need to be addressed to allow use of a Code-qualified compact heat exchanger in IHX or SHX nuclear service. Most effort will focus on the IHX, since the safety-related (Class A) design rules are more extensive than those for important-to-safety (Class B) or commercial rules that are relevant to the SHX.« less

A density functional theory based approach for predicting melting points of ionic liquids

DOE PAGES

Chen, Lihua; Bryantsev, Vyacheslav S.

2017-01-17

Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculating melting points of ILs with known crystal structures and illustrate its application for a series of 11 ILs containing imidazolium/pyrrolidinium cations and halide/polyatomic fluoro-containing anions. The melting point is determined as a temperature at which the Gibbs free energy of fusion is zero. The Gibbs free energy of fusion can be expressedmore » through the use of the Born-Fajans-Haber cycle via the lattice free energy of forming a solid IL from gaseous phase ions and the sum of the solvation free energies of ions comprising IL. Dispersion-corrected density functional theory (DFT) involving (semi)local (PBE-D3) and hybrid exchange-correlation (HSE06-D3) functionals is applied to estimate the lattice enthalpy, entropy, and free energy. The ions solvation free energies are calculated with the SMD-generic-IL solvation model at the M06-2X/6-31+G(d) level of theory under standard conditions. The melting points of ILs computed with the HSE06-D3 functional are in good agreement with the experimental data, with a mean absolute error of 30.5 K and a mean relative error of 8.5%. The model is capable of accurately reproducing the trends in melting points upon variation of alkyl substituents in organic cations and replacement one anion by another. The results verify that the lattice energies of ILs containing polyatomic fluoro-containing anions can be approximated reasonably well using the volume-based thermodynamic approach. However, there is no correlation of the computed lattice energies with molecular volume for ILs containing halide anions. Moreover, entropies of solid ILs follow two different linear relationships with molecular volume for halides and polyatomic fluoro-containing anions. As a result, continuous progress in predicting crystal structures of organic salts with halide anions will be a key factor for successful prediction of melting points with no prior knowledge of the crystal structure.« less

A density functional theory based approach for predicting melting points of ionic liquids

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

Chen, Lihua; Bryantsev, Vyacheslav S.

Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculating melting points of ILs with known crystal structures and illustrate its application for a series of 11 ILs containing imidazolium/pyrrolidinium cations and halide/polyatomic fluoro-containing anions. The melting point is determined as a temperature at which the Gibbs free energy of fusion is zero. The Gibbs free energy of fusion can be expressedmore » through the use of the Born-Fajans-Haber cycle via the lattice free energy of forming a solid IL from gaseous phase ions and the sum of the solvation free energies of ions comprising IL. Dispersion-corrected density functional theory (DFT) involving (semi)local (PBE-D3) and hybrid exchange-correlation (HSE06-D3) functionals is applied to estimate the lattice enthalpy, entropy, and free energy. The ions solvation free energies are calculated with the SMD-generic-IL solvation model at the M06-2X/6-31+G(d) level of theory under standard conditions. The melting points of ILs computed with the HSE06-D3 functional are in good agreement with the experimental data, with a mean absolute error of 30.5 K and a mean relative error of 8.5%. The model is capable of accurately reproducing the trends in melting points upon variation of alkyl substituents in organic cations and replacement one anion by another. The results verify that the lattice energies of ILs containing polyatomic fluoro-containing anions can be approximated reasonably well using the volume-based thermodynamic approach. However, there is no correlation of the computed lattice energies with molecular volume for ILs containing halide anions. Moreover, entropies of solid ILs follow two different linear relationships with molecular volume for halides and polyatomic fluoro-containing anions. As a result, continuous progress in predicting crystal structures of organic salts with halide anions will be a key factor for successful prediction of melting points with no prior knowledge of the crystal structure.« less

Upper bound for the s -d exchange integral in n -(Ga,Mn)N:Si from magnetotransport studies

NASA Astrophysics Data System (ADS)

Adhikari, R.; Stefanowicz, W.; Faina, B.; Capuzzo, G.; Sawicki, M.; Dietl, T.; Bonanni, A.

2015-05-01

A series of recent magneto-optical studies pointed to contradicting values of the s -d exchange energy N0α in Mn-doped GaAs and GaN as well as in Fe-doped GaN. Here, a strong sensitivity of weak-localization phenomena to symmetry-breaking perturbations (such as spin-splitting and spin-disorder scattering) is exploited to evaluate the magnitude of N0α for n -type wurtzite (Ga,Mn)N:Si films grown by metalorganic vapor phase epitaxy. Millikelvin magnetoresistance studies and their quantitative interpretation point to N0α <40 meV, a value at least 5 times smaller than the one found with similar measurements on, e.g., n -(Zn,Mn)O. It is shown that this striking difference in the values of the s -d coupling between n -type III-V and II-VI dilute magnetic semiconductors can be explained by a theory that takes into account the acceptor character of Mn in III-V compounds.

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

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

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

Dynamics of Perturbed Relative Equilibria of Point Vortices on the Sphere or Plane

NASA Astrophysics Data System (ADS)

Patrick, G. W.

2000-06-01

, and there are stable relative equilibria of four point vortices, where three identical point vortices form an equilateral triangle circling a central vortex. These relative equilibria have zero (nongeneric) momentum and form a family that extends to arbitrarily small diameters. Using the energy-momentum method, I show their shape is stable while their location on the sphere is unstable, and they move, after perturbation to nonzero momentum, on the sphere as point particles move under the influence of a magnetic monopole. In the analysis the internal and external degrees of freedom are separated and the mass of these point particles determined. In addition, two identical such relative equilibria attract one another, while opposites repel, and in energetic collisions, opposites disintegrate to vortex pairs while identicals interact by exchanging a vortex. An analogous situation also occurs for the planar system with its noncompact SE(2) symmetry.

Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

DOE PAGES

Zhang, Lipeng; Liu, Bin; Zhuang, Houlong; ...

2016-04-01

Point defects and point defect diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO 3 (STO), predictions vary widely. Here we present a comprehensive and systematic study of the diffusion barriers for this material. We use density functional theory (DFT) and assess the role of different cell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. The diffusion energy barrier of a charged oxygen vacancymore » is lower than that of a neutral one. Unexpectedly, we find that with increasing supercell size, the effects of the oxygen vacancy charge state, the type of DFT exchange and correlation functional on the energy barrier diminish, and the different DFT predictions asymptote to a value in the range of 0.39-0.49 eV. This work provides important insight and guidance that should be considered for investigations of point defect diffusion in other perovskite materials and in oxide superlattices.« less

Tuning the Fano factor of graphene via Fermi velocity modulation

NASA Astrophysics Data System (ADS)

Lima, Jonas R. F.; Barbosa, Anderson L. R.; Bezerra, C. G.; Pereira, Luiz Felipe C.

2018-03-01

In this work we investigate the influence of a Fermi velocity modulation on the Fano factor of periodic and quasi-periodic graphene superlattices. We consider the continuum model and use the transfer matrix method to solve the Dirac-like equation for graphene where the electrostatic potential, energy gap and Fermi velocity are piecewise constant functions of the position x. We found that in the presence of an energy gap, it is possible to tune the energy of the Fano factor peak and consequently the location of the Dirac point, by a modulation in the Fermi velocity. Hence, the peak of the Fano factor can be used experimentally to identify the Dirac point. We show that for higher values of the Fermi velocity the Fano factor goes below 1/3 at the Dirac point. Furthermore, we show that in periodic superlattices the location of Fano factor peaks is symmetric when the Fermi velocity vA and vB is exchanged, however by introducing quasi-periodicity the symmetry is lost. The Fano factor usually holds a universal value for a specific transport regime, which reveals that the possibility of controlling it in graphene is a notable result.

Thermal energy, electricity, and transportation fuels from wood

Treesearch

John I. Zerbe

2006-01-01

In July of 2005, U.S. airlines were losing money. Some were in bankruptcy or on the verge of bankruptcy. The world’s Number 1 auto producer, General Motors, was losing money and market share. By the end of the month sales had set records, but this was mainly because of costly sales incentives. The U.S. dollar that had been at a high point of $1.29 in exchange for the...

Inverse dynamic investigation of voluntary leg lateral movements in weightlessness: a new microgravity-specific strategy.

PubMed

Pedrocchi, Alessandra; Baroni, Guido; Pedotti, Antonio; Massion, Jean; Ferrigno, Giancarlo

2005-04-01

This study deals with the quantitative assessment of exchanged forces and torques at the restraint point during whole body posture perturbation movements in long-term microgravity. The work was based on the results of a previous study focused on trunk bending protocol, which suggested that the minimization of the torques exchanged at the restraint point could be a strategy for movement planning in microgravity (J. Biomech. 36(11) (2003) 1691). Torques minimization would lead to the optimization of muscles activity, to the minimization of energy expenditure and, ultimately, to higher movement control capabilities. Here, we focus on leg lateral abduction from anchored stance. The analysis was based on inverse dynamic modelling, leading to the estimation of the total angular momentum at the supporting ankle joint. Results agree with those obtained for trunk bending movements and point out a consistent minimization of the torques exchanged at the restraint point in weightlessness. Given the kinematic features of the examined motor task, this strategy was interpreted as a way to master the rotational dynamic effects on the frontal plane produced by leg lateral abduction. This postural stabilizing effects was the result of a multi-segmental compensation strategy, consisting of the counter rotation of the supporting limb and trunk accompanying the leg raising. The observed consistency of movement-posture co-ordination patterns among lateral leg raising and trunk bending is put forward as a novel interpretative issue of the adaptation mechanisms of the motor system to sustained microgravity, especially if one considers the completely different kinematics of the centre of mass, which was observed in weightlessness for these two motor tasks.

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.

Many-body dispersion interactions from the exchange-hole dipole moment model

NASA Astrophysics Data System (ADS)

Otero-de-la-Roza, A.; Johnson, Erin R.

2013-02-01

In this article, we present the extension of the exchange-hole dipole moment model (XDM) of dispersion interactions to the calculation of two-body and three-body dispersion energy terms to any order, 2l-pole oscillator strengths, and polarizabilities. By using the newly-formulated coefficients, we study the relative importance of the higher-order two-body and the leading non-additive three-body (triple-dipole) interactions in gas-phase as well as in condensed systems. We show that the two-body terms up to R-10, but not the terms of higher-order, are essential in the correct description of the dispersion energy, while there are a number of difficulties related to the choice of the damping function, which precludes the use three-body triple-dipole contributions in XDM. We conclude that further study is required before the three-body term can be used in production XDM density-functional calculations and point out the salient problems regarding its use.

Temperature dependence of the NMR spin-lattice relaxation rate for spin-1/2 chains

NASA Astrophysics Data System (ADS)

Coira, E.; Barmettler, P.; Giamarchi, T.; Kollath, C.

2016-10-01

We use recent developments in the framework of a time-dependent matrix product state method to compute the nuclear magnetic resonance relaxation rate 1 /T1 for spin-1/2 chains under magnetic field and for different Hamiltonians (XXX, XXZ, isotropically dimerized). We compute numerically the temperature dependence of the 1 /T1 . We consider both gapped and gapless phases, and also the proximity of quantum critical points. At temperatures much lower than the typical exchange energy scale, our results are in excellent agreement with analytical results, such as the ones derived from the Tomonaga-Luttinger liquid (TLL) theory and bosonization, which are valid in this regime. We also cover the regime for which the temperature T is comparable to the exchange coupling. In this case analytical theories are not appropriate, but this regime is relevant for various new compounds with exchange couplings in the range of tens of Kelvin. For the gapped phases, either the fully polarized phase for spin chains or the low-magnetic-field phase for the dimerized systems, we find an exponential decrease in Δ /(kBT ) of the relaxation time and can compute the gap Δ . Close to the quantum critical point our results are in good agreement with the scaling behavior based on the existence of free excitations.

Some notes on hydrogen-related point defects and their role in the isotope exchange and electrical conductivity in olivine

NASA Astrophysics Data System (ADS)

Karato, Shun-ichiro

2015-11-01

Nominally anhydrous minerals such as olivine dissolve hydrogen in a variety of forms including free (or interstitial) proton (Hrad) and two protons trapped at the M-site ((2 H)M×). The strength of chemical bonding between protons and the surrounding atoms are different among different species, and consequently protons belonging to different species likely have different mobility (diffusion coefficients). I discuss the role of diffusion of protons in different species in the isotope exchange and hydrogen-assisted electrical conductivity adding a few notes to the previous work by Karato (2013) including a new way to test the model. I conclude that in the case of isotope exchange, the interaction among these species is strong because diffusion is heterogeneous, whereas there is no strong interaction among different species in electrical conduction where diffusion is homogeneous (in an infinite crystal). Consequently, the slowest diffusing species controls the rate of isotope exchange, whereas the fastest diffusing species controls electrical conductivity leading to a different temperature dependence of activation energy and anisotropy. This model explains the differences in the activation energy and anisotropy between isotope diffusion and electrical conductivity, and predicts that the mechanism of electrical conductivity changes with temperature providing an explanation for most of the discrepancies among different experimental observations at different temperatures except for those by Poe et al. (2010) who reported anomalously high water content dependence and highly anisotropic activation energy. When the results obtained at high temperatures are used, most of the geophysically observed high and highly anisotropic electrical conductivity in the asthenosphere can be explained without invoking partial melting.

Performance of Introducing Outdoor Cold Air for Cooling a Plant Production System with Artificial Light

PubMed Central

Wang, Jun; Tong, Yuxin; Yang, Qichang; Xin, Min

2016-01-01

The commercial use of a plant production system with artificial light (PPAL) is limited by its high initial construction and operation costs. The electric-energy consumed by heat pumps, applied mainly for cooling, accounts for 15–35% of the total electric-energy used in a PPAL. To reduce the electric-energy consumption, an air exchanger with low capacity (180 W) was used for cooling by introducing outdoor cold air. In this experiment, the indoor air temperature in two PPALs (floor area: 6.2 m2 each) was maintained at 25 and 20°C during photoperiod and dark period, respectively, for lettuce production. A null CO2 balance enrichment method was used in both PPALs. In one PPAL (PPALe), an air exchanger (air flow rate: 250 m3·h−1) was used along with a heat pump (cooling capacity: 3.2 kW) to maintain the indoor air temperature at the set-point. The other PPAL (PPALc) with only a heat pump (cooling capacity: 3.2 kW) was used for reference. Effects of introducing outdoor cold air on energy use efficiency, coefficient of performance (COP), electric-energy consumption for cooling and growth of lettuce were investigated. The results show that: when the air temperature difference between indoor and outdoor ranged from 20.2 to 30.0°C: (1) the average energy use efficiency of the air exchanger was 2.8 and 3.4 times greater than the COP of the heat pumps in the PPALe and PPALc, respectively; (2) hourly electric-energy consumption for cooling in the PPALe reduced by 15.8–73.7% compared with that in the PPALc; (3) daily supply of CO2 in the PPALe reduced from 0.15 to 0.04 kg compared with that in the PPALc with the outdoor air temperature ranging from −5.6 to 2.7°C; (4) no significant difference in lettuce growth was observed in both PPALs. The results indicate that using air exchanger to introduce outdoor cold air should be considered as an effective way to reduce electric-energy consumption for cooling with little effects on plant growth in a PPAL. PMID:27066012

On the exchange-hole model of London dispersion forces

NASA Astrophysics Data System (ADS)

Ángyán, János G.

2007-07-01

First-principles derivation is given for the heuristic exchange-hole model of London dispersion forces by Becke and Johnson [J. Chem. Phys. 122, 154104 (2005)]. A one-term approximation is used for the dynamic charge density response function, and it is shown that a central nonempirical ingredient of the approximate nonexpanded dispersion energy is the charge density autocorrelation function, a two-particle property, related to the exchange-correlation hole. In the framework of a dipolar approximation of the Coulomb interaction around the molecular origin, one obtains the so-called Salem-Tang-Karplus approximation to the C6 dispersion coefficient. Alternatively, by expanding the Coulomb interaction around the center of charge (centroid) of the exchange-correlation hole associated with each point in the molecular volume, a multicenter expansion is obtained around the centroids of electron localization domains, always in terms of the exchange-correlation hole. In order to get a formula analogous to that of Becke and Johnson, which involves the exchange-hole only, further assumptions are needed, related to the difficulties of obtaining the expectation value of a two-electron operator from a single determinant. Thus a connection could be established between the conventional fluctuating charge density model of London dispersion forces and the notion of the "exchange-hole dipole moment" shedding some light on the true nature of the approximations implicit in the Becke-Johnson model.

A Review of Industrial Heat Exchange Optimization

NASA Astrophysics Data System (ADS)

Yao, Junjie

2018-01-01

Heat exchanger is an energy exchange equipment, it transfers the heat from a working medium to another working medium, which has been wildly used in petrochemical industry, HVAC refrigeration, aerospace and so many other fields. The optimal design and efficient operation of the heat exchanger and heat transfer network are of great significance to the process industry to realize energy conservation, production cost reduction and energy consumption reduction. In this paper, the optimization of heat exchanger, optimal algorithm and heat exchanger optimization with different objective functions are discussed. Then, optimization of the heat exchanger and the heat exchanger network considering different conditions are compared and analysed. Finally, all the problems discussed are summarized and foresights are proposed.

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

Aldegunde, Manuel, E-mail: M.A.Aldegunde-Rodriguez@warwick.ac.uk; Kermode, James R., E-mail: J.R.Kermode@warwick.ac.uk; Zabaras, Nicholas

This paper presents the development of a new exchange–correlation functional from the point of view of machine learning. Using atomization energies of solids and small molecules, we train a linear model for the exchange enhancement factor using a Bayesian approach which allows for the quantification of uncertainties in the predictions. A relevance vector machine is used to automatically select the most relevant terms of the model. We then test this model on atomization energies and also on bulk properties. The average model provides a mean absolute error of only 0.116 eV for the test points of the G2/97 set butmore » a larger 0.314 eV for the test solids. In terms of bulk properties, the prediction for transition metals and monovalent semiconductors has a very low test error. However, as expected, predictions for types of materials not represented in the training set such as ionic solids show much larger errors.« less

Evaluate the Relative Importance of Subsurface Lateral Energy Exchange to Ground Heat Flux and Energy Balance over the Heterogeneous Surface of a Sub-tropical Wetland

NASA Astrophysics Data System (ADS)

CUI, W.; Chui, T. F. M.

2016-12-01

Subsurface lateral water and energy exchanges are often ignored in methods involving a surface energy balance under the homogeneity assumption, which may affect the estimation of evapotranspiration over a heterogeneous surface. Wetlands, however, are heterogeneous with vegetated areas and open water, making it difficult to accurately measure and estimate evapotranspiration. This study estimated the subsurface lateral energy exchange between the reed bed and shallow open water of a wetland within Mai Po Nature Reserve in Hong Kong, and further discussed its relative importance to the ground heat flux and energy balance over the wetland surface. An array of water level and temperature sensors were installed in the reed bed and the adjacent water, together with an eddy covariance system. The results suggested that the lateral energy exchange was over 30% of ground heat flux for half of the monitoring period, and should therefore be accounted for during the measurement of ground heat flux. However, the lateral energy exchange could not explain the energy balance disclosure at the site, as the variation was in phase with the residual of energy budget during the summer but was out of phase during the winter. Furthermore, this study developed a convolution model to estimate the lateral energy exchange based on air temperature which is readily available at many sites worldwide. This study overall enhanced our understanding of the subsurface lateral energy exchange, and possibly our estimation of evapotranspiration in heterogeneous environment.

Thermal and Mechanical Non-Equilibrium Effects on Turbulent Flows: Fundamental Studies of Energy Exchanges Through Direct Numerical Simulations, Molecular Simulations and Experiments

DTIC Science & Technology

2016-02-26

AFRL-AFOSR-VA-TR-2016-0104 Thermal and mechanical non-equilibrium effects on turbulent flows:fundamental studies of energy exchanges through direct...flows: fundamental studies of energy exchanges through direct numerical simulations, molecular simulations and experiments 5a.  CONTRACT NUMBER 5b...AVAILABILITY STATEMENT A DISTRIBUTION UNLIMITED: PB Public Release 13. SUPPLEMENTARY NOTES 14. ABSTRACT Utilizing internal energy exchange for intelligent

F + H/sub 2/ potential energy surface: the ecstasy and the agony

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

Schaefer, H.F. III

1985-12-05

This account surveys 14 years of more or less continuing theoretical research on the FH/sub 2/ potential energy hypersurface. Early encouragement concerning the ability of theory to reliably characterize the entrance barrier for F + H/sub 2/ ..-->.. FH + H has more recently been sobered by the realization that very high levels of theory are required for this task. The importance of zero-point vibrational corrections and tunneling corrections in reliable predictions of the same activation energy is discussed. In contrast, the barrier height of H + FH ..-->.. HF + H three-center exchange stands as a prominent early successmore » of ab initio molecular electronic structure theory. 90 references, 4 figures, 6 tables.« less

Thermodynamics properties of lanthanide series near melting point-A pseudopotential approach

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Gajjar, P. N.

2018-04-01

The present paper deals with computational study of thermodynamics properties for fifteen elements of lanthanide series. The Helmholtz free energy (F), Internal energy (E) and Entropy (S)have been computed using variational method based on the Gibbs-Bogoliubov (GB) along with Percus-Yevick hard sphere reference system and Gajjar's model potential. The local field correction function proposed by Taylor is applied to introduce the exchange and correlation effects in the study of thermodynamics of these metals. The present results in comparison with available theoretical and experimental are found to be in good agreement and confirm the ability of the model potential.

Analysis of a semiclassical model for rotational transition probabilities. [in highly nonequilibrium flow of diatomic molecules

NASA Technical Reports Server (NTRS)

Deiwert, G. S.; Yoshikawa, K. K.

1975-01-01

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

Spin and chirality effects in antler-topology processes at high energy $${e^+e^-}$$ colliders

DOE PAGES

Choi, S. Y.; Christensen, N. D.; Salmon, D.; ...

2015-10-01

We perform a model-independent investigation of spin and chirality correlation effects in the antler-topology processes e +e -→P +P -→(ℓ+D0)(ℓ-D¯0) at high-energy e +e - colliders with polarized beams. Generally the production process e +e -→P +P - can occur not only through the s-channel exchange of vector bosons, V0 , including the neutral Standard Model (SM) gauge bosons, γ and Z, but also through the s- and t-channel exchanges of new neutral states, S0 and T0 , and the u-channel exchange of new doubly charged states, U-- . The general set of (non-chiral) three-point couplings of the new particlesmore » and leptons allowed in a renormalizable quantum field theory is considered. The general spin and chirality analysis is based on the threshold behavior of the excitation curves for P +P - pair production in e +e - collisions with longitudinal- and transverse-polarized beams, the angular distributions in the production process and also the production-decay angular correlations. In the first step, we present the observables in the helicity formalism. Subsequently, we show how a set of observables can be designed for determining the spins and chiral structures of the new particles without any model assumptions. Finally, taking into account a typical set of approximately chiral invariant scenarios, we demonstrate how the spin and chirality effects can be probed experimentally at a high-energy e +e - collider.« less

Spin and chirality effects in antler-topology processes at high energy $$\\varvec{e^+e^-}$$ e + e - colliders

DOE PAGES

Choi, S. Y.; Christensen, N. D.; Salmon, D.; ...

2015-10-01

We perform a model-independent investigation of spin and chirality correlation effects in the antler-topology processes e+e−→P+P−→(ℓ+D0)(ℓ−D¯0) at high-energy e+e− colliders with polarized beams. Generally the production process e+e−→P+P− can occur not only through the s-channel exchange of vector bosons, V0 , including the neutral Standard Model (SM) gauge bosons, γ and Z, but also through the s- and t-channel exchanges of new neutral states, S0 and T0 , and the u-channel exchange of new doubly charged states, U−− . The general set of (non-chiral) three-point couplings of the new particles and leptons allowed in a renormalizable quantum field theory ismore » considered. The general spin and chirality analysis is based on the threshold behavior of the excitation curves for P+P− pair production in e+e− collisions with longitudinal- and transverse-polarized beams, the angular distributions in the production process and also the production-decay angular correlations. In the first step, we present the observables in the helicity formalism. Subsequently, we show how a set of observables can be designed for determining the spins and chiral structures of the new particles without any model assumptions. Finally, taking into account a typical set of approximately chiral invariant scenarios, we demonstrate how the spin and chirality effects can be probed experimentally at a high-energy e+e− collider.« less

Spin and chirality effects in antler-topology processes at high energy $${e^+e^-}$$ colliders

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

Choi, S. Y.; Christensen, N. D.; Salmon, D.

We perform a model-independent investigation of spin and chirality correlation effects in the antler-topology processes e +e -→P +P -→(ℓ+D0)(ℓ-D¯0) at high-energy e +e - colliders with polarized beams. Generally the production process e +e -→P +P - can occur not only through the s-channel exchange of vector bosons, V0 , including the neutral Standard Model (SM) gauge bosons, γ and Z, but also through the s- and t-channel exchanges of new neutral states, S0 and T0 , and the u-channel exchange of new doubly charged states, U-- . The general set of (non-chiral) three-point couplings of the new particlesmore » and leptons allowed in a renormalizable quantum field theory is considered. The general spin and chirality analysis is based on the threshold behavior of the excitation curves for P +P - pair production in e +e - collisions with longitudinal- and transverse-polarized beams, the angular distributions in the production process and also the production-decay angular correlations. In the first step, we present the observables in the helicity formalism. Subsequently, we show how a set of observables can be designed for determining the spins and chiral structures of the new particles without any model assumptions. Finally, taking into account a typical set of approximately chiral invariant scenarios, we demonstrate how the spin and chirality effects can be probed experimentally at a high-energy e +e - collider.« less

Compression stripping of flue gas with energy recovery

DOEpatents

Ochs, Thomas L.; O'Connor, William K.

2005-05-31

A method of remediating and recovering energy from combustion products from a fossil fuel power plant having at least one fossil fuel combustion chamber, at least one compressor, at least one turbine, at least one heat exchanger and a source of oxygen. Combustion products including non-condensable gases such as oxygen and nitrogen and condensable vapors such as water vapor and acid gases such as SO.sub.X and NO.sub.X and CO.sub.2 and pollutants are produced and energy is recovered during the remediation which recycles combustion products and adds oxygen to support combustion. The temperature and/or pressure of the combustion products are changed by cooling through heat exchange with thermodynamic working fluids in the power generation cycle and/or compressing and/or heating and/or expanding the combustion products to a temperature/pressure combination below the dew point of at least some of the condensable vapors to condense liquid having some acid gases dissolved and/or entrained and/or directly condense acid gas vapors from the combustion products and to entrain and/or dissolve some of the pollutants while recovering sensible and/or latent heat from the combustion products through heat exchange between the combustion products and thermodynamic working fluids and/or cooling fluids used in the power generating cycle. Then the CO.sub.2, SO.sub.2, and H.sub.2 O poor and oxygen enriched remediation stream is sent to an exhaust and/or an air separation unit and/or a turbine.

Compression Stripping of Flue Gas with Energy Recovery

DOEpatents

Ochs, Thomas L.; O'Connor, William K.

2005-05-31

A method of remediating and recovering energy from combustion products from a fossil fuel power plant having at least one fossil fuel combustion chamber, at least one compressor, at least one turbine, at least one heat exchanger and a source of oxygen. Combustion products including non-condensable gases such as oxygen and nitrogen and condensable vapors such as water vapor and acid gases such as SO_X and NO_X and CO₂ and pollutants are produced and energy is recovered during the remediation which recycles combustion products and adds oxygen to support combustion. The temperature and/or pressure of the combustion products are changed by cooling through heat exchange with thermodynamic working fluids in the power generation cycle and/or compressing and/or heating and/or expanding the combustion products to a temperature/pressure combination below the dew point of at least some of the condensable vapors to condense liquid having some acid gases dissolved and/or entrained and/or directly condense acid gas vapors from the combustion products and to entrain and/or dissolve some of the pollutants while recovering sensible and/or latent heat from the combustion products through heat exchange between the combustion products and thermodynamic working fluids and/or cooling fluids used in the power generating cycle. Then the CO₂, SO₂, and H₂O poor and oxygen enriched remediation stream is sent to an exhaust and/or an air separation unit and/or a turbine.

Orbital nodal surfaces: Topological challenges for density functionals

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-06-01

Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

Heat Exchanger Cleaning in Support of Ocean Thermal Energy Conversion (OTEC) - Electronics Subsystems.

DTIC Science & Technology

1980-12-01

exchangers . The performance of heat exchangers will therefore decide the ultimate success or failure of OTEC . BACKGROUND Hardware development in support...8217AD-AG9 216 NAVAL COASTAL SYSTEMS CENTER PANAMA CITY FL F/S 13/10 HEAT EXCHANGER CLEANING IN SUPPORT OF OCEAN THERMAL ENERGY CONV"-ETC(U) DEC 80 D F...block minI ber) Heat Exchangers Chlorination Cleaning Electronics Thermal Energy Conversion 2%AISTRACT (Centhmes en; rewwe ide it neseer end iftefb Op

Capture and dissociation in the complex-forming CH + H2 → CH2 + H, CH + H2 reactions.

PubMed

González, Miguel; Saracibar, Amaia; Garcia, Ernesto

2011-02-28

The rate coefficients for the capture process CH + H(2)→ CH(3) and the reactions CH + H(2)→ CH(2) + H (abstraction), CH + H(2) (exchange) have been calculated in the 200-800 K temperature range, using the quasiclassical trajectory (QCT) method and the most recent global potential energy surface. The reactions, which are of interest in combustion and in astrochemistry, proceed via the formation of long-lived CH(3) collision complexes, and the three H atoms become equivalent. QCT rate coefficients for capture are in quite good agreement with experiments. However, an important zero point energy (ZPE) leakage problem occurs in the QCT calculations for the abstraction, exchange and inelastic exit channels. To account for this issue, a pragmatic but accurate approach has been applied, leading to a good agreement with experimental abstraction rate coefficients. Exchange rate coefficients have also been calculated using this approach. Finally, calculations employing QCT capture/phase space theory (PST) models have been carried out, leading to similar values for the abstraction rate coefficients as the QCT and previous quantum mechanical capture/PST methods. This suggests that QCT capture/PST models are a good alternative to the QCT method for this and similar systems.

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms.

PubMed

Petković, Milena; Nakarada, Đura; Etinski, Mihajlo

2018-05-25

Interacting Quantum Atoms methodology is used for a detailed analysis of hydrogen abstraction reaction from hydroquinone by methoxy radical. Two pathways are analyzed, which differ in the orientation of the reactants at the corresponding transition states. Although the discrepancy between the two barriers amounts to only 2 kJ/mol, which implies that the two pathways are of comparable probability, the extent of intra-atomic and inter-atomic energy changes differs considerably. We thus demonstrated that Interacting Quantum Atoms procedure can be applied to unravel distinct energy transfer routes in seemingly similar mechanisms. Identification of energy components with the greatest contribution to the variation of the overall energy (intra-atomic and inter-atomic terms that involve hydroquinone's oxygen and the carbon atom covalently bound to it, the transferring hydrogen and methoxy radical's oxygen), is performed using the Relative energy gradient method. Additionally, the Interacting Quantum Fragments approach shed light on the nature of dominant interactions among selected fragments: both Coulomb and exchange-correlation contributions are of comparable importance when considering interactions of the transferring hydrogen atom with all other atoms, whereas the exchange-correlation term dominates interaction between methoxy radical's methyl group and hydroquinone's aromatic ring. This study represents one of the first applications of Interacting Quantum Fragments approach on first order saddle points. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Comparison of local exchange potentials of electron-N2 scattering

NASA Astrophysics Data System (ADS)

Rumble, J. R., Jr.; Truhlar, D. G.

1980-05-01

Vibrationally and electronically elastic electron scattering by N2 at 2-30 eV impact energy is considered. Static, static-exchange, and static-exchange-plus-polarization potentials, Cade-Sales-Wahl and INDO/1s wave functions, and semiclassical exchange and Hara free-electron-gas exchange potentials are examined. It is shown that the semiclassical exchange approximation is too attractive at low energy for N2. It is also shown quantitatively by consideration of partial and total integral cross sections how the effects of approximations to exchange become smaller as the incident energy is increased until the differences are about 8% for the total integral cross section at 30 eV.

The Fisheries and Marine Renewable Energy Working Group: creating an agenda for improved co-existence.

NASA Astrophysics Data System (ADS)

Campbell, M. S.; De Groot, J.; Ashley, M.; Rodwell, L.

2014-12-01

As an emerging industry, Marine Renewable Energy (MRE) is expected to play a major contributory role if the UK is to successfully reach its desired target of renewable energy production by 2020. However, due to the competing objectives and priorities of MRE and other industries, for example fisheries, and in the delivering of conservation measures, the demand for space within our marine landscape is increasing, and interactions are inevitable. In order to promote better understanding of the challenges in resolving interactions between these industries, a Fisheries and Marine Renewable Energy Working Group was set up under the Natural Environment Research Council Marine Renewable Energy Knowledge Exchange Programme (NERC MREKEP). The Working Group carried out an initial scoping survey in order to summarise recent and current research activities and identify key issues and topics in the fields of fisheries and MRE interactions. Mixed stakeholder groups discussed four primary topics: priority issues; barriers to progress; problem mitigation; and thoughts on the consultation process. Points of discussion were categorized into themes to aid analysis and protocol development. These themes were: culture, community and economy; legislation and rights; data and information; and collaboration and communication. Subsequent invited stakeholder and expert panel workshops were held to facilitate knowledge exchange between fisheries and development of MRE in order to identify priority research issues, knowledge gaps and collaboration needs. Four group sessions identified: practical steps to aid interaction between industries; barriers, opportunities and solutions; an agenda for action, timescales and partners; and action points carried forward by each stakeholder group. This Working Group, guided under the MREKEP banner, is the first of its kind in the UK, bringing together individuals from a nationally diverse group of academics, regulators, policy makers and representatives from fisheries, MRE sectors and conservation bodies. Therefore, it has the potential, for the first time, to develop effective guidelines and protocols for both mitigation and assessment of displacement of fishing effort, for the entire life cycle of MRE projects.

Animated Powerpoint Presentations for Teaching Operations and Supply Chain Management: Perceived Value and Electronic Exchange of Files

ERIC Educational Resources Information Center

Treleven, Mark D.; Penlesky, Richard J.; Callarman, Thomas E.; Watts, Charles A.; Bragg, Daniel J.

2012-01-01

This paper presents the innovation of sharing animated PowerPoint presentations used in teaching operations and supply chain management techniques and concepts through an international electronic exchange. The plan for the exchange is presented and discussed. The potential benefits to faculty and students of using PowerPoint animations in…

Antiferromagnetic Interlayer Exchange Coupling in All-Semiconducting EuS/PbS/EuS Trilayers

NASA Technical Reports Server (NTRS)

Smits, C. J. P.; Filip, A. T.; Swagten, H. J. M.; Koopmans, B.; deJonge, W. J. M.; Chernyshova, M.; Kowalczyk, L.; Grasza, K.; Szczerbakow, A.; Story, T.

2003-01-01

A comprehensive experimental study on the antiferromagnetic interlayer exchange coupling in high quality epitaxial all-semiconducting EuSPbSEuS trilayers is reported. The influence of substrates, the thickness of the non-magnetic PbS spacer layer, and of temperature, was investigated by means of SQUID magnetometry. In trilayers with a PbS thickness between 4 and 12 deg A the low temperature hysteresis loops showed the signature of antiferromagnetic coupling. The value of the interlayer exchange coupling energy was determined by simulating the data with a modified Stoner model, including Zeeman, anisotropy, and exchange coupling energies. An important observation was of a strong dependence of the interlayer exchange coupling energy on temperature, consistent with a power law dependence of the exchange coupling constant on the saturation magnetization of the EuS layers. While no theoretical description is readily available, we conjecture that the observed behavior is due to a dependence of the interlayer exchange coupling energy on the exchange splitting of the EuS conduction band.

Analysis of EnergyPlus for use in residential building energy optimization

NASA Astrophysics Data System (ADS)

Spencer, Justin S.

This work explored the utility of EnergyPlus as a simulation engine for doing residential building energy optimization, with the objective of finding the modeling areas that require further development in EnergyPlus for residential optimization applications. This work was conducted primarily during 2006-2007, with publication occurring later in 2010. The assessments and recommendations apply to the simulation tool versions available in 2007. During this work, an EnergyPlus v2.0 (2007) input file generator was developed for use in BEopt 0.8.0.4 (2007). BEopt 0.8.0.4 is a residential Building Energy optimization program developed at the National Renewable Energy Laboratory in Golden, Colorado. Residential modeling capabilities of EnergyPlus v2.0 were scrutinized and tested. Modeling deficiencies were identified in a number of areas. These deficiencies were compared to deficiencies in the DOE2.2 V44E4(2007)/TRNSYS simulation engines. The highest priority gaps in EnergyPlus v2.0's residential modeling capability are in infiltration, duct leakage, and foundation modeling. Optimization results from DOE2.2 V44E4 and EnergyPlus v2.0 were analyzed to search for modeling differences that have a significant impact on optimization results. Optimal buildings at different energy savings levels were compared to look for biases. It was discovered that the EnergyPlus v2.0 optimizations consistently chose higher wall insulation levels than the DOE2.2 V44E4 optimizations. The points composing the optimal paths chosen by DOE2.2 V44E4 and EnergyPlus v2.0 were compared to look for points chosen by one optimization that were significantly different from the other optimal path. These outliers were compared to consensus optimal points to determine the simulation differences that cause disparities in the optimization results. The differences were primarily caused by modeling of window radiation exchange and HVAC autosizing.

Comment on 'Supersymmetry, PT-symmetry and spectral bifurcation'

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

Bagchi, B., E-mail: bbagchi123@rediffmail.com; Quesne, C., E-mail: cquesne@ulb.ac.be

2011-02-15

We demonstrate that the recent paper by Abhinav and Panigrahi entitled 'Supersymmetry, PT-symmetry and spectral bifurcation' [K. Abhinav, P.K. Panigrahi, Ann. Phys. 325 (2010) 1198], which considers two different types of superpotentials for the PT-symmetric complexified Scarf II potential, fails to take into account the invariance under the exchange of its coupling parameters. As a result, they miss the important point that for unbroken PT-symmetry this potential indeed has two series of real energy eigenvalues, to which one can associate two different superpotentials. This fact was first pointed out by the present authors during the study of complex potentials havingmore » a complex sl(2) potential algebra.« less

Tensile Lattice Strain Accelerates Oxygen Surface Exchange and Diffusion in La1–xSrxCoO3−δ Thin Films

PubMed Central

2013-01-01

The influence of lattice strain on the oxygen exchange kinetics and diffusion in oxides was investigated on (100) epitaxial La1–xSrxCoO3−δ (LSC) thin films grown by pulsed laser deposition. Planar tensile and compressively strained LSC films were obtained on single-crystalline SrTiO3 and LaAlO3. 18O isotope exchange depth profiling with ToF-SIMS was employed to simultaneously measure the tracer surface exchange coefficient k* and the tracer diffusion coefficient D* in the temperature range 280–475 °C. In accordance with recent theoretical findings, much faster surface exchange (∼4 times) and diffusion (∼10 times) were observed for the tensile strained films compared to the compressively strained films in the entire temperature range. The same strain effect—tensile strain leading to higher k* and D*—was found for different LSC compositions (x = 0.2 and x = 0.4) and for surface-etched films. The temperature dependence of k* and D* is discussed with respect to the contributions of strain states, formation enthalpy of oxygen vacancies, and vacancy mobility at different temperatures. Our findings point toward the control of oxygen surface exchange and diffusion kinetics by means of lattice strain in existing mixed conducting oxides for energy conversion applications. PMID:23527691

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

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

Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Umino, Satoru; Morita, Akihiro

2015-08-28

We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Rousselmore » (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H{sub 3}O{sup +}–H{sub 2}O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accurate full quantum chemical calculations.« less

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

High-Nuclearity Magnetic Clusters: Generalized Spin Hamiltonian and Its Use for the Calculation of the Energy Levels, Bulk Magnetic Properties, and Inelastic Neutron Scattering Spectra.

PubMed

Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S.

1999-12-27

A general solution of the exchange problem in the high-nuclearity spin clusters (HNSC) containing arbitrary number of exchange-coupled centers and topology is developed. All constituent magnetic centers are supposed to possess well-isolated orbitally non-degenerate ground states so that the isotropic Heisenberg-Dirac-Van Vleck (HDVV) term is the leading part of the exchange spin Hamiltonian. Along with the HDVV term, we consider higher-order isotropic exchange terms (biquadratic exchange), as well as the anisotropic terms (anisotropic and antisymmetric exchange interactions and local single-ion anisotropies). All these terms are expressed as irreducible tensor operators (ITO). This allows us to take full advantage of the spin symmetry of the system. At the same time, we have also benefitted by taking into account the point group symmetry of the cluster, which allows us to work with symmetrized spin functions. This results in an additional reduction of the matrices to diagonalize. The approach developed here is accompanied by an efficient computational procedure that allows us to calculate the bulk magnetic properties (magnetic susceptibility, magnetization, and magnetic specific heat) as well as the spectroscopic properties of HNSC. Special attention is paid to calculate the magnetic excitations observed by inelastic neutron scattering (INS), their intensities, and their Q and temperature dependencies. This spectroscopic technique provides direct access to the energies and wave functions of the different spin states of the cluster; thus, it can be applied to spin clusters in order to obtain deep and detailed information on the nature of the magnetic exchange phenomenon. The general expression for the INS cross-section of spin clusters interacting by all kinds of exchange interactions, including also the single-ion zero-field splitting term, is derived for the first time. A closed-form expression is also derived for the particular case in which only the isotropic exchange interactions are involved. Finally this approach has been used to model the magnetic properties as well as the INS spectra of the polyoxometalate anion [Ni(9)(OH)(3)(H(2)O)(6)(HPO(4))(2)(PW(9)O(34))(3)](16)(-), which contains a central magnetic cluster formed by nine exchange-coupled Ni(II) ions surrounded by diamagnetic phosphotungstate ligands (PW(9)O(34))(9)(-).

40 CFR 63.1409 - Heat exchange system provisions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... and exits each heat exchanger or any combination of heat exchangers. (i) For samples taken at the... entrance and exit of each heat exchanger or any combination of heat exchangers, the entrance is the point at which the cooling water enters the individual heat exchanger or group of heat exchangers, and the...

40 CFR 63.1409 - Heat exchange system provisions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... and exits each heat exchanger or any combination of heat exchangers. (i) For samples taken at the... entrance and exit of each heat exchanger or any combination of heat exchangers, the entrance is the point at which the cooling water enters the individual heat exchanger or group of heat exchangers, and the...

Natural occupation numbers in two-electron quantum rings.

PubMed

Tognetti, Vincent; Loos, Pierre-François

2016-02-07

Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

Symmetry and equivalence restrictions in electronic structure calculations

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Taylor, Peter R.

1988-01-01

A simple method for obtaining MCSCF orbitals and CI natural orbitals adapted to degenerate point groups, with full symmetry and equivalnece restrictions, is described. Among several advantages accruing from this method are the ability to perform atomic SCF calculations on states for which the SCF energy expression cannot be written in terms of Coulomb and exchange integrals over real orbitals, and the generation of symmetry-adapted atomic natural orbitals for use in a recently proposed method for basis set contraction.

Influence of Fiber Type Composition and Capillary Density on Onset of Blood Lactate Accumulation,

DTIC Science & Technology

1981-03-25

changes referred to as aerobic and anaerobic thresholds as suggested by e.g. Skinner and McLellan (32). To assess the "breaking point", which re- presents...in man. Acta Physiol Scand Suppl 443, 1976. 37 Wasserman K., Whipp B., Koyal S., Beaver t’. : Anaerobic threshold and respiratory gas exchange during...onset of a net accumulation of lactate in blood, has been proposed to represent a metabolic shift from aerobic to revalent anaerobic energy contribution

Natural occupation numbers in two-electron quantum rings

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

Tognetti, Vincent, E-mail: vincent.tognetti@univ-rouen.fr; Loos, Pierre-François

2016-02-07

Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

PubMed

Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

2016-07-12

In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

Many-body interactions and high-pressure equations of state in rare-gas solids

NASA Astrophysics Data System (ADS)

Freiman, Yu. A.; Tretyak, S. M.

2007-06-01

The T =0K equations of state (EOS) of rare-gas solids (RGS) (He, Ne, Ar, Kr, and Xe) are calculated in the experimentally studied ranges of pressures with the two- and three-body interatomic forces taken into account. Solid-state corrections to the pure two-body Aziz et al. potentials included the long-range Axilrod-Teller three-body interaction and short-range three-body exchange interaction. The energy-scale and length-scale parameters of the latter were taken as adjustable parameters of theory. The calculated T =0K EOS for all RGS are in excellent agreement with experiment in the whole range of pressures. The calculated EOS for Ar, Kr, and Xe exhibit inflection points where the isothermal bulk moduli have non-physical maxima, indicating that account of only three-body forces becomes insufficient. These points lie at pressures 250, 200, and 175GPa (volume compressions of approximately 4.8, 4.1, and 3.6) for Ar, Kr, and Xe, respectively. No such points were found in the calculated EOS of He and Ne. The relative magnitude of the three-body contribution to the ground-state energy with respect to the two-body one as a function of the volume compression was found to be nonmonotonic in the sequence Ne-Ar-Kr-Xe. In a large range of compressions, Kr has the highest value of this ratio. This anomalously high three-body exchange force contributes to the EOS a negative pressure so large that the EOS for Kr and Ar as a function of compression nearly coincide. At compressions higher than approximately 3.5 the curves intersect, and further on, the EOS of Kr lies lower than that of Ar.

Exploring scaling relations for chemisorption energies on transition-metal-exchanged zeolites ZSM-22 and ZSM-5

DOE PAGES

Siahrostami, Samira; Falsig, Hanne; Beato, Pablo; ...

2016-01-12

Copper exchange on all the different T sites of ZSM-22 and ZSM-5 is considered and the chemisorption energies of dioxygen, OH, and O species are studied. We show that for different T sites the adsorption energies vary significantly. The oxygen adsorption energy on copper-exchanged zeolites is quite similar to those of the most selective catalysts for oxidation reactions, that is, Ag and Au surfaces. The chemisorption energies of oxygen, carbon-, and nitrogen-containing species on different transition metals exchanged in ZSM-22 are also investigated. The study covers three different oxidation states, that is, 1+, 2+, and 3+ for the transition-metal exchanges.more » Scaling relations are presented for the corresponding species. Lastly, chemisorption of O scales with chemisorption of OH for all three considered exchanges, whereas there are essentially rough correlations for NH 2 and N as well as CH 3 and C.« less

Information Exchange of the Atomic Energy Society of Japan with Nuclear Societies Worldwide

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

Masao Hori; Yasushi Tomita

2000-06-04

This paper describes committees of the Atomic Energy Society of Japan (AESJ) related to information exchange, AESJ publications, AESJ Internet applications, and means for future information exchange between nuclear societies.

Advanced Heat/Mass Exchanger Technology for Geothermal and Solar Renewable Energy Systems

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

Greiner, Miles; Childress, Amy; Hiibel, Sage

2014-12-16

Northern Nevada has abundant geothermal and solar energy resources, and these renewable energy sources provide an ample opportunity to produce economically viable power. Heat/mass exchangers are essential components to any energy conversion system. Improvements in the heat/mass exchange process will lead to smaller, less costly (more efficient) systems. There is an emerging heat transfer technology, based on micro/nano/molecular-scale surface science that can be applied to heat/mass exchanger design. The objective is to develop and characterize unique coating materials, surface configurations and membranes capable of accommodating a 10-fold increase in heat/mass exchanger performance via phase change processes (boiling, condensation, etc.) andmore » single phase convective heat/mass transfer.« less

Oxidizer heat exchanger component test

NASA Technical Reports Server (NTRS)

Kanic, P. G.

1988-01-01

The RL10-IIB engine, is capable of multimode thrust operation. The engine operates at two low-thrust levels: tank head idle (THI), approximately 1 to 2 percent of full thrust; and pumped idle, 10 percent of full thrust. Operation at THI provides vehicle propellant settling thrust and efficient thermal conditioning; PI operation provides vehicle tank prepressurization and maneuver thrust for low-g deployment. Stable combustion of the RL10-IIB engine during the low-thrust operating modes can be accomplished by using a heat exchanger to supply gaseous oxygen to the propellant injector. The oxidized heat exchanger (OHE) vaporizes the liquid oxygen using hydrogen as the energy source. This report summarizes the test activity and post-test data analysis for two possible heat exchangers, each of which employs a completely different design philosophy. One design makes use of a low-heat transfer (PHT) approach in combination with a volume to attenuate pressure and flow oscillations. The test data showed that the LHT unit satisfied the oxygen exit quality of 0.95 or greater in both the THI and PI modes while maintaining stability. The HHT unit fulfilled all PI requirements; data for THI satisfactory operation is implied from experimental data that straddle the exact THI operating point.

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 4 2014-01-01 2014-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 4 2012-01-01 2012-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

Long range ferromagnetism in (Zn, Mn, Li)Se with competition between double exchange and p-d exchange

NASA Astrophysics Data System (ADS)

Zhu, Y.; Liu, T.; Zhang, X. Y.; Pan, Y. F.; Wei, X. Y.; Ma, C. L.; Shi, D. N.; Fan, J. Y.

2017-04-01

In this paper, we elucidate the mechanism for Li co-dopant induced enhancement of the ferromagnetism in 2 × 2 × 2 and 3 × 3 × 3 cubic (Zn, Mn)Se using density functional calculations. The doping atoms tend to congregate together according to the ferromagnetic (FM) energy. All configurations are strongly FM ones due to double exchange (DE) and p-d exchange (PE). DE and PE are shown in the partial density of states. The hole is uniformly distributed in the cubic (Zn, Mn, Li)Se, and it is the one and only parameter to decide the exchange energy, when impurity atoms stay further away from each other. The average exchange energy of these configurations is considered to be a function of the square root of the hole concentration. The fitting data to a polynomial function shows that DE and PE have roles of similar importance in the exchange energy.

Ion heat transport in improved confinement MST plasmas

NASA Astrophysics Data System (ADS)

Xing, Zichuan; Nornberg, Mark; den Hartog, Daniel J.; Kumar, Santhosh; Anderson, Jay K.

2016-10-01

Ion power balance in improved confinement (PPCD) plasmas in MST is dominated by electron collisional heating balanced by charge exchange transport. Neoclassical effects on ions in the RFP are inherently small and PPCD plasmas have reduced turbulence and stochasticity. Thus PPCD plasmas provide a good starting point for a transport model developed to account for collisional equilibration between species, classical conductive energy transport, and energy loss due to charge exchange collisions. This model also allows a possible noncollisional anomalous term to be isolated for study, and correlations between residual magnetic fluctuations during PPCD plasmas and anomalous heating and transport will be investigated. Recent modeling with DEGAS2 Monte Carlo neutral simulation suggests higher core neutral temperature than previously estimated with more simplistic assumptions. However, the working model does not fully account for the electron density increase in the core during PPCD, which is higher than expected from classical particle transport, and neutral and impurity ionization. Other possible mechanisms are considered and analyzed, including more complex impurity charge-state balance and pinch effects. Work supported by the US DOE. DEGAS2 is provided by PPPL.

78 FR 40241 - Self-Regulatory Organizations; BATS Exchange, Inc.; Notice of Filing of a Proposed Rule Change To...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-03

... one or more data centers other than the Exchange's primary or secondary data center (``Remote Data Centers''), or Points of Presence (``PoPs''). PoP ports will be located at Remote Data Centers in order to... establish a physical connection to the PoP ports in the Remote Data Center, from which point the Exchange...

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

NASA Astrophysics Data System (ADS)

Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

2006-11-01

The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15kcal/mol error for Coulomb and exchange, respectively. Timing results for single Coulomb energy-force calculations for (H2O)n, n =64, 128, 256, 512, and 1024, in periodic boundary conditions with PME and FFP at two different rms force tolerances are also presented. For the small and intermediate auxiliaries, PME shows faster times than FFP at both accuracies and the advantage of PME widens at higher accuracy, while for the largest auxiliary, the opposite occurs.

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

PubMed Central

Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

2007-01-01

The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15 kcal/mol error for Coulomb and exchange, respectively. Timing results for single Coulomb energy-force calculations for (H2O)n, n=64, 128, 256, 512, and 1024, in periodic boundary conditions with PME and FFP at two different rms force tolerances are also presented. For the small and intermediate auxiliaries, PME shows faster times than FFP at both accuracies and the advantage of PME widens at higher accuracy, while for the largest auxiliary, the opposite occurs. PMID:17115732

Oxygen exchange at gas/oxide interfaces: how the apparent activation energy of the surface exchange coefficient depends on the kinetic regime.

PubMed

Fielitz, Peter; Borchardt, Günter

2016-08-10

In the dedicated literature the oxygen surface exchange coefficient KO and the equilibrium oxygen exchange rate [Fraktur R] are considered to be directly proportional to each other regardless of the experimental circumstances. Recent experimental observations, however, contradict the consequences of this assumption. Most surprising is the finding that the apparent activation energy of KO depends dramatically on the kinetic regime in which it has been determined, i.e. surface exchange controlled vs. mixed or diffusion controlled. This work demonstrates how the diffusion boundary condition at the gas/solid interface inevitably entails a correlation between the oxygen surface exchange coefficient KO and the oxygen self-diffusion coefficient DO in the bulk ("on top" of the correlation between KO and [Fraktur R] for the pure surface exchange regime). The model can thus quantitatively explain the range of apparent activation energies measured in the different regimes: in the surface exchange regime the apparent activation energy only contains the contribution of the equilibrium exchange rate, whereas in the mixed or in the diffusion controlled regime the contribution of the oxygen self-diffusivity has also to be taken into account, which may yield significantly higher apparent activation energies and simultaneously quantifies the correlation KO ∝ DO(1/2) observed for a large number of oxides in the mixed or diffusion controlled regime, respectively.

Origin of the SN2 benzylic effect.

PubMed

Galabov, Boris; Nikolova, Valia; Wilke, Jeremiah J; Schaefer, Henry F; Allen, Wesley D

2008-07-30

The S N2 identity exchange reactions of the fluoride ion with benzyl fluoride and 10 para-substituted derivatives (RC6H 4CH 2F, R = CH3, OH, OCH 3, NH2, F, Cl, CCH, CN, COF, and NO2) have been investigated by both rigorous ab initio methods and carefully calibrated density functional theory. Groundbreaking focal-point computations were executed for the C6H5CH 2F + F (-) and C 6H 5CH2Cl + Cl (-) SN2 reactions at the highest possible levels of electronic structure theory, employing complete basis set (CBS) extrapolations of aug-cc-pV XZ (X = 2-5) Hartree-Fock and MP2 energies, and including higher-order electron correlation via CCSD/aug-cc-pVQZ and CCSD(T)/aug-cc-pVTZ coupled cluster wave functions. Strong linear dependences are found between the computed electrostatic potential at the reaction-center carbon atom and the effective SN2 activation energies within the series of para-substituted benzyl fluorides. An activation strain energy decomposition indicates that the SN2 reactivity of these benzylic compounds is governed by the intrinsic electrostatic interaction between the reacting fragments. The delocalization of nucleophilic charge into the aromatic ring in the SN2 transition states is quite limited and should not be considered the origin of benzylic acceleration of SN2 reactions. Our rigorous focal-point computations validate the benzylic effect by establishing SN2 barriers for (F (-), Cl (-)) identity exchange in (C6H5CH2F, C6H 5CH2Cl) that are lower than those of (CH3F, CH3Cl) by (3.8, 1.6) kcal mol (-1), in order.

78 FR 62778 - Self-Regulatory Organizations; EDGX Exchange, Inc.; Notice of Filing and Immediate Effectiveness...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-22

...'') to add orders yielding Flag AA to the calculation of the average daily trading (``ADV'') threshold... AA to the calculation of the ADV threshold required to meet the MidPoint Match Volume Tier. Footnote... Match using MidPoint Match order type). The Exchange proposes to add orders yielding Flag AA (MidPoint...

Comparison of adsorption equilibrium models for the study of CL-, NO3- and SO4(2-) removal from aqueous solutions by an anion exchange resin.

PubMed

Dron, Julien; Dodi, Alain

2011-06-15

The removal of chloride, nitrate and sulfate ions from aqueous solutions by a macroporous resin is studied through the ion exchange systems OH(-)/Cl(-), OH(-)/NO(3)(-), OH(-)/SO(4)(2-), and HCO(3)(-)/Cl(-), Cl(-)/NO(3)(-), Cl(-)/SO(4)(2-). They are investigated by means of Langmuir, Freundlich, Dubinin-Radushkevitch (D-R) and Dubinin-Astakhov (D-A) single-component adsorption isotherms. The sorption parameters and the fitting of the models are determined by nonlinear regression and discussed. The Langmuir model provides a fair estimation of the sorption capacity whatever the system under study, on the contrary to Freundlich and D-R models. The adsorption energies deduced from Dubinin and Langmuir isotherms are in good agreement, and the surface parameter of the D-A isotherm appears consistent. All models agree on the order of affinity OH(-)

Roles of Bulk and Surface Chemistry in the Oxygen Exchange Kinetics and Related Properties of Mixed Conducting Perovskite Oxide Electrodes

PubMed Central

Perry, Nicola H.; Ishihara, Tatsumi

2016-01-01

Mixed conducting perovskite oxides and related structures serving as electrodes for electrochemical oxygen incorporation and evolution in solid oxide fuel and electrolysis cells, respectively, play a significant role in determining the cell efficiency and lifetime. Desired improvements in catalytic activity for rapid surface oxygen exchange, fast bulk transport (electronic and ionic), and thermo-chemo-mechanical stability of oxygen electrodes will require increased understanding of the impact of both bulk and surface chemistry on these properties. This review highlights selected work at the International Institute for Carbon-Neutral Energy Research (I2CNER), Kyushu University, set in the context of work in the broader community, aiming to characterize and understand relationships between bulk and surface composition and oxygen electrode performance. Insights into aspects of bulk point defect chemistry, electronic structure, crystal structure, and cation choice that impact carrier concentrations and mobilities, surface exchange kinetics, and chemical expansion coefficients are emerging. At the same time, an understanding of the relationship between bulk and surface chemistry is being developed that may assist design of electrodes with more robust surface chemistries, e.g., impurity tolerance or limited surface segregation. Ion scattering techniques (e.g., secondary ion mass spectrometry, SIMS, or low energy ion scattering spectroscopy, LEIS) with high surface sensitivity and increasing lateral resolution are proving useful for measuring surface exchange kinetics, diffusivity, and corresponding outer monolayer chemistry of electrodes exposed to typical operating conditions. Beyond consideration of chemical composition, the use of strain and/or a high density of active interfaces also show promise for enhancing performance. PMID:28773978

40 CFR 63.1409 - Heat exchange system provisions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... locations where the cooling water enters and exits each heat exchanger or any combination of heat exchangers.... (iii) For samples taken at the entrance and exit of each heat exchanger or any combination of heat exchangers, the entrance is the point at which the cooling water enters the individual heat exchanger or...

40 CFR 63.1409 - Heat exchange system provisions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... locations where the cooling water enters and exits each heat exchanger or any combination of heat exchangers.... (iii) For samples taken at the entrance and exit of each heat exchanger or any combination of heat exchangers, the entrance is the point at which the cooling water enters the individual heat exchanger or...

Methods for converging correlation energies within the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Dixit, Anant; Claudot, Julien; Gould, Tim; Lebègue, Sébastien; Rocca, Dario

2018-03-01

Within the dielectric matrix formalism, the random-phase approximation (RPA) and analogous methods that include exchange effects are promising approaches to overcome some of the limitations of traditional density functional theory approximations. The RPA-type methods however have a significantly higher computational cost, and, similarly to correlated quantum-chemical methods, are characterized by a slow basis set convergence. In this work we analyzed two different schemes to converge the correlation energy, one based on a more traditional complete basis set extrapolation and one that converges energy differences by accounting for the size-consistency property. These two approaches have been systematically tested on the A24 test set, for six points on the potential-energy surface of the methane-formaldehyde complex, and for reaction energies involving the breaking and formation of covalent bonds. While both methods converge to similar results at similar rates, the computation of size-consistent energy differences has the advantage of not relying on the choice of a specific extrapolation model.

Determination of energy expenditure during heavy exercise, normal daily activity, and sleep using the doubly-labelled-water (/sup 2/H/sub 2/ 18O) method

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

Stein, T.P.; Hoyt, R.W.; Settle, R.G.

1987-03-01

Energy expenditure of four subjects was measured by the doubly-labelled-water (/sup 2/H/sub 2/ 18O) method to determine if energy expenditure could be determined over short periods. Three subjects were studied while they performed 8 h of heavy exercise in a laboratory environment. Urine and blood samples were taken before and after exercise. Estimated energy expended during 8 h of high-intensity exercise for three subjects was 757 +/- 118 kcal/h by the doubly-labelled-water method using urine and a two-point calculation, which compared favorably with 735 +/- 82 kcal/h obtained by respiratory gas exchange. For the fourth subject, daytime, nighttime, and dailymore » energy expenditure was calculated by both the two-pair method and decay-curve analysis of urine and saliva samples collected in the morning and at night. Daytime and nighttime energy expenditures differed significantly (p less than 0.05).« less

Experimental Analysis of Voltage Drop Compensation in a DC Electrified Railway by Introducing an Energy Storage System Incorporating EDLCs

NASA Astrophysics Data System (ADS)

Konishi, Takeshi; Hase, Shin-Ichi; Nakamichi, Yoshinobu; Nara, Hidetaka; Uemura, Tadashi

Interest has been shown in the concept of an energy storage system aimed at leveling load and improving energy efficiency by charging during vehicle regeneration and discharging during running. Such a system represents an efficient countermeasure against pantograph point voltage drop, power load fluctuation and regenerative power loss. We selected an EDLC model as an energy storage medium and a step-up/step-down chopper as a power converter to exchange power between the storage medium and overhead lines. Basic verification was conducted using a mini-model for DC 400V, demonstrating characteristics suitable for its use as an energy storage system. Based on these results, an energy storage system was built for DC 600V and a verification test conducted in conjunction with the Enoshima Electric Railway Co. Ltd. This paper gives its experimental analysis of voltage drop compensation in a DC electrified railway and some discussions based on the test.

Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

PubMed

Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

2018-04-10

Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

Quantum Scattering Study of Ro-Vibrational Excitations in N+N(sub 2) Collisions under Re-entry Conditions

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Huo, Winifred M.

2004-01-01

A three-dimensional time-dependent quantum dynamics approach using a recently developed ab initio potential energy surface is applied to study ro-vibrational excitation in N+N2 exchange scattering for collision energies in the range 2.1- 3.2 eV. State-to-state integral exchange cross sections are examined to determine the distribution of excited rotational states of N(sub 2). The results demonstrate that highly-excited rotational states are produced by exchange scattering and furthermore, that the maximum value of (Delta)j increases rapidly with increasing collision energies. Integral exchange cross sections and exchange rate constants for excitation to the lower (upsilon = 0-3) vibrational energy levels are presented as a function of the collision energy. Excited-vibrational-state distributions for temperatures at 2,000 K and 10,000 K are included.

Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs

NASA Astrophysics Data System (ADS)

Alipour, Mojtaba; Karimi, Niloofar

2017-06-01

Organic light emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) emitters are an attractive category of materials that have witnessed a booming development in recent years. In the present contribution, we scrutinize the accountability of parameterized and parameter-free single-hybrid (SH) and double-hybrid (DH) functionals through the two formalisms, full time-dependent density functional theory (TD-DFT) and Tamm-Dancoff approximation (TDA), for the estimation of photophysical properties like absorption energy, emission energy, zero-zero transition energy, and singlet-triplet energy splitting of TADF molecules. According to our detailed analyses on the performance of SHs based on TD-DFT and TDA, the TDA-based parameter-free SH functionals, PBE0 and TPSS0, with one-third of exact-like exchange turned out to be the best performers in comparison to other functionals from various rungs to reproduce the experimental data of the benchmarked set. Such affordable SH approximations can thus be employed to predict and design the TADF molecules with low singlet-triplet energy gaps for OLED applications. From another perspective, considering this point that both the nonlocal exchange and correlation are essential for a more reliable description of large charge-transfer excited states, applicability of the functionals incorporating these terms, namely, parameterized and parameter-free DHs, has also been evaluated. Perusing the role of exact-like exchange, perturbative-like correlation, solvent effects, and other related factors, we find that the parameterized functionals B2π-PLYP and B2GP-PLYP and the parameter-free models PBE-CIDH and PBE-QIDH have respectable performance with respect to others. Lastly, besides the recommendation of reliable computational protocols for the purpose, hopefully this study can pave the way toward further developments of other SHs and DHs for theoretical explorations in the field of OLEDs technology.

Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

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

Kraisler, Eli; Kronik, Leeor

2014-05-14

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturallymore » from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional – the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.« less

Slug-flow dynamics with phase change heat transfer in compact heat exchangers with oblique wavy walls

NASA Astrophysics Data System (ADS)

Morimoto, Kenichi; Kinoshita, Hidenori; Matsushita, Ryo; Suzuki, Yuji

2017-11-01

With abundance of low-temperature geothermal energy source, small-scale binary-cycle power generation system has gained renewed attention. Although heat exchangers play a dominant role in thermal efficiency and the system size, the optimum design strategy has not been established due to complex flow phenomena and the lack of versatile heat transfer models. In the present study, the concept of oblique wavy walls, with which high j/f factor is achieved by strong secondary flows in single-phase system, is extended to two-phase exchangers. The present analyses are based on evaporation model coupled to a VOF technique, and a train of isolated bubbles is generated under the controlled inlet quality. R245fa is adopted as a low boiling-point working media, and two types of channels are considered with a hydraulic diameter of 4 mm: (i) a straight circular pipe and (ii) a duct with oblique wavy walls. The focus is on slug-flow dynamics with evaporation under small capillary but moderate Weber numbers, where the inertial effect as well as the surface tension is of significance. A possible direction of the change in thermo-physical properties is explored by assuming varied thermal conductivity. Effects of the vortical motions on evaporative heat transfer are highlighted. This work has been supported by the New Energy and Industrial Technology Development Organization (NEDO), Japan.

Risk-sensitive choice in humans as a function of an earnings budget.

PubMed Central

Pietras, C J; Hackenberc, T D

2001-01-01

Risky choice in 3 adult humans was investigated across procedural manipulations designed to model energy-budget manipulations conducted with nonhumans. Subjects were presented with repeated choices between a fixed and a variable number of points. An energy budget was simulated by use of an earnings budget, defined as the number of points needed within a block of trials for points to be exchanged for money. During positive earnings-budget conditions, exclusive preference for the fixed option met the earnings requirement. During negative earnings-budget conditions, exclusive preference for the certain option did not meet the earnings requirement, but choice for the variable option met the requirement probabilistically. Choice was generally risk averse (the fixed option was preferred) when the earnings budget was positive and risk prone (the variable option was preferred) when the earnings budget was negative. Furthermore, choice was most risk prone during negative earnings-budget conditions in which the earnings requirement was most stringent. Local choice patterns were also frequently consistent with the predictions of a dynamic optimization model, indicating that choice was simultaneously sensitive to short-term choice contingencies, current point earnings, and the earnings requirement. Overall, these results show that the patterns of risky choice generated by energy-budget variables can also be produced by choice contingencies that do not involve immediate survival, and that risky choice in humans may be similar to that shown in nonhumans when choice is studied under analogous experimental conditions. PMID:11516113

Zero Gravity Cryogenic Vent System Concepts for Upper Stages

NASA Astrophysics Data System (ADS)

Ravex, Alain; Flachbart, Robin; Holt, Barney

The capability to vent in zero gravity without resettling is a technology need that involves practically all uses of sub-critical cryogenics in space. Venting without resettling would extend cryogenic orbital transfer vehicle capabilities. However, the lack of definition regarding liquid/ullage orientation coupled with the somewhat random nature of the thermal stratification and resulting pressure rise rates, lead to significant technical challenges. Typically a zero gravity vent concept, termed a thermodynamic vent system (TVS), consists of a tank mixer to destratify the propellant, combined with a Joule-Thomson (J-T) valve to extract thermal energy from the propellant. Marshall Space Flight Center's (MSFC's) Multipurpose Hydrogen Test Bed (MHTB) was used to test both spray bar and axial jet TVS concepts. The axial jet system consists of a recirculation pump heat exchanger unit. The spray bar system consists of a recirculation pump, a parallel flow concentric tube, heat exchanger, and a spray bar positioned close to the longitudinal axis of the tank. The operation of both concepts is similar. In the mixing mode, the recirculation pump withdraws liquid from the tank and sprays it into the tank liquid, ullage, and exposed tank surfaces. When energy extraction is required, a small portion of the recirculated liquid is passed sequentially through the J-T expansion valve, the heat exchanger, and is vented overboard. The vented vapor cools the circulated bulk fluid, thereby removing thermal energy and reducing tank pressure. The pump operates alone, cycling on and off, to destratify the tank liquid and ullage until the liquid vapor pressure reaches the lower set point. At that point, the J-T valve begins to cycle on and off with the pump. Thus, for short duration missions, only the mixer may operate, thus minimizing or even eliminating boil-off losses. TVS performance testing demonstrated that the spray bar was effective in providing tank pressure control within a 6.89 kPa (1psi) band for fill levels of 90%, 50%, and 25%. Complete destratification of the liquid and ullage was achieved at these fill levels. The axial jet was effective in providing tank pressure control within the same pressure control band at the 90% fill level. However, at the 50% level, the system reached a point at which it was unable to extract enough energy to keep up with the heat leak into the tank. Due to a hardware problem, the recirculation pump operated well below the axial jet design flow rate. Therefore, it is likely that the performance of the axial jet would have improved had the pump operated at the proper flow rate. A CFD model is being used to determine if the desired axial jet performance would be achieved if a higher pump flow rate were available. Testing conducted thus far has demonstrated that both TVS concepts can be effective in destratifying a propellant tank, rejecting stored heat energy, and thus, controlling tank pressure.

77 FR 38113 - Self-Regulatory Organizations; EDGA Exchange, Inc.; Notice of Filing and Immediate Effectiveness...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-26

...'') proposes to amend Exchange Rule 11.5(c) to add a new order type, the Mid-Point Discretionary Order, to the... functionality to its System \\3\\ and its Users,\\4\\ the Exchange proposes to add a new order type, the Mid-Point Discretionary Order (the ``MDO''), to Rule 11.5(c)(17). MDOs to buy would be displayed at and pegged to the...

Semilocal density functional obeying a strongly tightened bound for exchange

PubMed Central

Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn

2015-01-01

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb–Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew–Burke–Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules. PMID:25561554

Semilocal density functional obeying a strongly tightened bound for exchange.

PubMed

Sun, Jianwei; Perdew, John P; Ruzsinszky, Adrienn

2015-01-20

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb-Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic "meta-GGA made very simple" (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew-Burke-Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules.

Engineering elliptical spin-excitations by complex anisotropy fields in Fe adatoms and dimers on Cu(111)

NASA Astrophysics Data System (ADS)

Guimarães, Filipe S. M.; dos Santos Dias, Manuel; Schweflinghaus, Benedikt; Lounis, Samir

2017-10-01

We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The ab initio results provide material-dependent parameters that can be used in semiclassical approaches, which are used for insightful interpretations of the excitation modes. By manipulating the surroundings of the magnetic elements, we show that elliptical precessional motion may be induced through the modification of the magnetic anisotropy energy. We also demonstrate how different kinds of spin precession are realized, considering the symmetry of the magnetic anisotropy energy, the ferro- or antiferromagnetic nature of the exchange coupling between the impurities, and the strength of the magnetic damping. In particular, the normal modes of a dimer depend on the initial magnetic configuration, changing drastically by going from a ferromagnetic metastable state to the antiferromagnetic ground state. By taking into account the effect of the damping into their resonant frequencies, we reveal that an important contribution arises for strongly biaxial systems and specially for the antiferromagnetic dimers with large exchange couplings. Counterintuitively, our results indicate that the magnetic damping influences the quantum fluctuations by decreasing the zero-point energy of the system.

Detection of multipartite entanglement in spin rings by use of exchange energy

NASA Astrophysics Data System (ADS)

Siloi, I.; Troiani, F.

2014-10-01

We investigate multipartite entanglement in rings of arbitrary spins with antiferromagnetic interactions between nearest neighbors. In particular, we show that the nondegenerate ground state of rings formed by an even number (N ) of spins is N -partite entangled, and exchange energy can thus be used as a multipartite-entanglement witness. We develop a general approach to compute the energy minima corresponding to biseparable states, and provide numerical results for a representative set of systems. Despite its global character, exchange energy also allows a spin-selective characterization of entanglement. In particular, in the presence of a magnetic defect, one can derive separability criteria for each individual spin, and use exchange energy for detecting entanglement between this and all the other spins.

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

First-principles study of structural, electronic, linear and nonlinear optical properties of Ga{2}PSb ternary chalcopyrite

NASA Astrophysics Data System (ADS)

Ouahrani, T.; Reshak, A. H.; de La Roza, A. Otero; Mebrouki, M.; Luaña, V.; Khenata, R.; Amrani, B.

2009-12-01

We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the Γv point, and the conduction band minimum (CBM) is located at the Γc point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B^primeare evaluated.

Free-bound electron exchange contribution to l-split atomic structure in dense plasmas

NASA Astrophysics Data System (ADS)

Bennadji, K.; Rosmej, F.; Lisitsa, V. S.

2013-11-01

An analytical expression for the exchange energy between the bound electron in hydrogen-like ions and the free electrons of plasma is proposed. Two limiting cases are identified: 1) the low temperature limit where the energy depends linearly on density and on the ion charge as 1/Z2 but does not depend on the temperature itself, 2) the high temperature limit where the energy depends on temperature as 1/T but does not depend on the ion charge. These two regimes are separated by a characteristic temperature (T∗ = 4Z2Ry) which is a universal parameter depending only on the charge Z of the ions. We presented numerical results for aluminum: the exchange energy contributes about 15% to the total plasma energy and can reach an order of 10-4 of the total transition energy. Comparison to the Local-density Approximation (Kohn-Sham) exchange energy shows a good agreement.

Exchange and correlation energies in silicene illuminated by circularly polarized light

NASA Astrophysics Data System (ADS)

Iurov, Andrii; Gumbs, Godfrey; Huang, Danhong

2017-05-01

Both the exchange and correlation energies due to Coulomb and spin-orbit interactions in a monolayer silicene with a buckled honeycomb lattice are calculated. We use Lindhard formalism for the polarizability. Many-body effects in such Dirac-like materials are studied with an emphasis on the influence of on-site potential difference ? between two sublattices. Our calculations have shown that the presence of an energy bandgap ? leads to a reduced exchange energy, which has some potential applications, such as, tunability of entanglement of electrons for quantum information devices. Since silicene acquires two energy gaps associated with up- and down-pseudospin, we can adjust its electronic properties in a wider range by varying these two bandgaps as compared to graphene. Another way to tune silicene electronic properties is through impurity doping. Our numerical results demonstrate the dependence of exchange and correlation energies on the energy bandgaps, doping and temperature under circularly polarized light.

Offshore Energy Knowledge Exchange Workshop Report

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

none,

2012-04-12

A report detailing the presentations and topics discussed at the Offshore Energy Knowledge Exchange Workshop, an event designed to bring together offshore energy industry representatives to share information, best practices, and lessons learned.

Zeeman Splitting of Ferromagnetic GaMnAs on InP Observed by Magnetic Circular Dichroism in Reflection Mode

NASA Astrophysics Data System (ADS)

Tanaka, H.; Bsatee, M.; Jadwisienczak, W. M.

2016-08-01

Systematic investigations of Ga1- x Mn x As grown on InP with different Mn concentrations have been conducted using magnetic circular dichroism (MCD) in reflection mode. The MCD spectrum of Ga0.97Mn0.03As/InP was decomposed into two dispersion curves originating from E 1 and E 1 + Δ1 optical transitions using the energy derivative of a Gaussian function. The Zeeman splitting energy E 1 at the L critical point (0.6 meV) of ferromagnetic Ga0.97Mn0.03As/InP was estimated using a rigid band shift model. Based on the relationship between E 1 and E 0 (Γ critical point) observed in Cd1- x Mn x Te dilute magnetic semiconductor (DMS), the Zeeman splitting energy E 1 (9.6 meV) of ferromagnetic Ga1- x Mn x As/InP was calculated. In addition, it was established that the peaks in the MCD spectra at L critical points shift toward the lower energy side as the Mn concentration is increased, and the observed shift saturates for Mn content of x = 0.001. Furthermore, the measured absorption spectra for Ga1- x Mn x As/InP did not show noticeable peak shifts with increasing Mn content. This suggests that the s, p- d exchange interaction induced in Ga1- x Mn x As/InP has localized nature due to the presence of a Mn rigid sphere of influence.

Photosynthetic Light Responses May Explain Vertical Distribution of Hymenophyllaceae Species in a Temperate Rainforest of Southern Chile.

PubMed

Parra, María José; Acuña, Karina I; Sierra-Almeida, Angela; Sanfuentes, Camila; Saldaña, Alfredo; Corcuera, Luis J; Bravo, León A

2015-01-01

Some epiphytic Hymenophyllaceae are restricted to lower parts of the host (< 60 cm; 10-100 μmol photons m(-2) s(-1)) in a secondary forest of Southern Chile; other species occupy the whole host height (≥ 10 m; max PPFD > 1000 μmol photons m(-2) s(-1)). Our aim was to study the photosynthetic light responses of two Hymenophyllaceae species in relation to their contrasting distribution. We determined light tolerance of Hymenoglossum cruentum and Hymenophyllum dentatum by measuring gas exchange, PSI and PSII light energy partitioning, NPQ components, and pigment contents. H. dentatum showed lower maximum photosynthesis rates (A max) than H. cruentum, but the former species kept its net rates (An) near Amax across a wide light range. In contrast, in the latter one, An declined at PPFDs > 60 μmol photons m(-2) s(-1). H. cruentum, the shadiest plant, showed higher chlorophyll contents than H. dentatum. Differences in energy partitioning at PSI and PSII were consistent with gas exchange results. H. dentatum exhibited a higher light compensation point of the partitioning of absorbed energy between photochemical Y(PSII) and non-photochemical Y(NPQ) processes. Hence, both species allocated energy mainly toward photochemistry instead of heat dissipation at their light saturation points. Above saturation, H. cruentum had higher heat dissipation than H. dentatum. PSI yield (YPSI) remained higher in H. dentatum than H. cruentum in a wider light range. In both species, the main cause of heat dissipation at PSI was a donor side limitation. An early dynamic photo-inhibition of PSII may have caused an over reduction of the Qa+ pool decreasing the efficiency of electron donation to PSI. In H. dentatum, a slight increase in heat dissipation due to acceptor side limitation of PSI was observed above 300 μmol photons m(-2)s(-1). Differences in photosynthetic responses to light suggest that light tolerance and species plasticity could explain their contrasting vertical distribution.

Assessment of the Subgrid-Scale Models at Low and High Reynolds Numbers

NASA Technical Reports Server (NTRS)

Horiuti, K.

1996-01-01

Accurate SGS models must be capable of correctly representing the energy transfer between GS and SGS. Recent direct assessment of the energy transfer carried out using direct numerical simulation (DNS) data for wall-bounded flows revealed that the energy exchange is not unidirectional. Although GS kinetic energy is transferred to the SGS (forward scatter (F-scatter) on average, SGS energy is also transferred to the GS. The latter energy exchange (backward scatter (B-scatter) is very significant, i.e., the local energy exchange can be backward nearly as often as forward and the local rate of B-scatter is considerably higher than the net rate of energy dissipation.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Devise of an exhaust gas heat exchanger for a thermal oil heater in a palm oil refinery plant

NASA Astrophysics Data System (ADS)

Chucherd, Panom; Kittisupakorn, Paisan

2017-08-01

This paper presents the devise of an exhaust gas heat exchanger for waste heat recovery of the exhausted flue gas of palm oil refinery plant. This waste heat can be recovered by installing an economizer to heat the feed water which can save the fuel consumption of the coal fired steam boiler and the outlet temperature of flue gas will be controlled in order to avoid the acid dew point temperature and protect the filter bag. The decrease of energy used leads to the reduction of CO2 emission. Two designed economizer studied in this paper are gas in tube and water in tube. The gas in tube exchanger refers to the shell and tube heat exchanger which the flue gas flows in tube; this designed exchanger is used in the existing unit. The new designed water in tube refers to the shell and tube heat exchanger which the water flows in the tube; this designed exchanger is proposed for new implementation. New economizer has the overall coefficient of heat transfer of 19.03 W/m2.K and the surface heat transfer area of 122 m2 in the optimized case. Experimental results show that it is feasible to install economizer in the exhaust flue gas system between the air preheater and the bag filter, which has slightly disadvantage effect in the system. The system can raise the feed water temperature from 40 to 104°C and flow rate 3.31 m3/h, the outlet temperature of flue gas is maintained about 130 °C.

A new analytical potential energy surface for the singlet state of He{sub 2}H{sup +}

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

Liang Jingjuan; Zhang Qinggang; Yang Chuanlu

2012-03-07

The analytic potential energy surface (APES) for the exchange reaction of HeH{sup +} (X{sup 1}{Sigma}{sup +}) + He at the lowest singlet state 1{sup 1}A{sup /} has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H{sup +}He (v= 0, 1, 2, j= 0) {yields} HeH{sup +}+ He by means ofmore » quasi-classical trajectory and compare them with the previous result in literature.« less

A Dynamic Neural Network Approach to CBM

DTIC Science & Technology

2011-03-15

high efficiency water cooled heat exchanger positioned on the side of the engine. The air temperature was controlled at the desired set-point by...regulating the inlet water flow in the heat exchanger. The temperature of the cooling water was not regulated. The typical set-point for the air charge...temperature was 127 degF, as used in other durability tests carried out in these facilities. Because the heat exchanger controller was optimized for

Solar-energy conversion system provides electrical power and thermal control for life-support systems

NASA Technical Reports Server (NTRS)

Davis, B. K.

1974-01-01

System utilizes Freon cycle and includes boiler turbogenerator with heat exchanger, regenerator and thermal-control heat exchangers, low-pressure and boiler-feed pumps, and condenser. Exchanger may be of interest to engineers and scientists investigating new energy sources.

Simulation of within-canopy radiation exchange

USDA-ARS?s Scientific Manuscript database

Radiation exchange at the surface plays a critical role in the surface energy balance, plant microclimate, and plant growth. The ability to simulate the surface energy balance and the microclimate within the plant canopy is contingent upon simulation of the surface radiation exchange. A validation a...

75 FR 21080 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-22

... the new fee schedule will continue to reward those who have been using the MatchPoint system for share... into the MatchPoint system. The proposed fee schedule, which will be effective upon filing, rewards all...Point\\SM\\ System April 15, 2010. Pursuant to Section 19(b)(1) \\1\\ of the Securities Exchange Act of 1934...

Assessment of human energy exchange: historical overview.

PubMed

Heymsfield, S B; Bourgeois, B; Thomas, D M

2017-03-01

Energy exchange is fundamental to life and is a cornerstone in the study of human physiology, metabolism and nutrition. A global effort is underway to further our understanding of human energy exchange and its components as a means of establishing the mechanistic underpinnings of the evolving obesity and chronic disease epidemics. The current report establishes a conceptual historical framework for examining the evolution of energy exchange concepts and measurement methods. We review developments taking place over more than 2000 years during which humans endeavored to establish the source of body heat, the 'fire of life'. Major conceptual and methodological advances over the past three centuries have incrementally advanced the field and created the energy exchange paradigm within which we now work. As in the past, innovative experimental ideas and measurement methods are now needed to answer important questions brought to light by the obesity and chronic disease epidemics. Nevertheless, older classical measurement methods based on calorimetry techniques still hold a strong position in the field as many diet and weight-related questions remain unanswered.

Statistical correlations in an ideal gas of particles obeying fractional exclusion statistics.

PubMed

Pellegrino, F M D; Angilella, G G N; March, N H; Pucci, R

2007-12-01

After a brief discussion of the concepts of fractional exchange and fractional exclusion statistics, we report partly analytical and partly numerical results on thermodynamic properties of assemblies of particles obeying fractional exclusion statistics. The effect of dimensionality is one focal point, the ratio mu/k_(B)T of chemical potential to thermal energy being obtained numerically as a function of a scaled particle density. Pair correlation functions are also presented as a function of the statistical parameter, with Friedel oscillations developing close to the fermion limit, for sufficiently large density.

Ocean Thermal Energy Conversion (OTEC)

NASA Technical Reports Server (NTRS)

Lavi, A.

1977-01-01

Energy Research and Development Administration research progress in Ocean Thermal Energy Conversion (OTEC) is outlined. The development program is being focused on cost effective heat exchangers; ammonia is generally used as the heat exchange fluid. Projected costs for energy production by OTEC vary between $1000 to $1700 per kW.

Thermal energy storage heat exchanger: Molten salt heat exchanger design for utility power plants

NASA Technical Reports Server (NTRS)

Ferarra, A.; Yenetchi, G.; Haslett, R.; Kosson, R.

1977-01-01

Sizing procedures are presented for latent heat thermal energy storage systems that can be used for electric utility off-peak energy storage, solar power plants and other preliminary design applications.

Cooperation of Horizontal Ground Heat Exchanger with the Ventilation Unit During Summer - Case Study

NASA Astrophysics Data System (ADS)

Romańska-Zapała, Anna; Furtak, Marcin; Dechnik, Mirosław

2017-10-01

Renewable energy sources are used in the modern energy-efficient buildings to improve their energy balance. One of them is used in the mechanical ventilation system ground air heat exchanger (earth-air heat exchanger - EAHX). This solution, right after heat recovery from exhaust air (recuperation), allows the reduction in the energy needed to obtain the desired temperature of supply air. The article presents the results of "in situ" measurements of pipe ground air heat exchanger cooperating with the air handling unit, supporting cooling the building in the summer season, in Polish climatic conditions. The laboratory consists of a ventilation unit intake - exhaust with rotor for which the source of fresh air is the air intake wall and two air intakes field cooperating with the tube with ground air heat exchangers. Selection of the source of fresh air is performed using sprocket with actuators. This system is part of the ventilation system of the Malopolska Laboratory of Energy-Efficient Building (MLBE) building of Cracow University of Technology. The measuring system are, among others, the sensors of parameters of air inlets and outlets of the heat exchanger channels EAHX and weather station that senses the local weather conditions. The measurement data are recorded and archived by the integrated process control system in the building of MLBE. During the study measurements of operating parameters of the ventilation unit cooperating with the selected source of fresh air were performed. Two cases of operation of the system: using EAHX heat exchanger and without it, were analyzed. Potentially the use of ground air heat exchanger in the mechanical ventilation system can reduce the energy demand for heating or cooling rooms by the pre-adjustment of the supply air temperature. Considering the results can be concluded that the continuous use of these exchangers is not optimal. This relationship is appropriate not only on an annual basis for the transitional periods (spring and autumn), but also in individual days in the potentially most favorable periods of work exchanger (summer and winter). Inappropriate operation of the heat exchanger, will lead to a temporary increase in energy consumption for the preparation of the desired air temperature, relative to the fresh air unit which is non-pretreated. For optimal energy system operation: exchanger EAHX - air handling unit, to preserve the most favourable parameters of inlet air to handling unit, there is a need to dynamically adjust the source of fresh air, depending on changing external conditions and the required outlet temperature of central unit (temperature of air forced to the rooms).

The energy balance of an urban area: Examining temporal and spatial variability through measurements, remote sensing and modeling

NASA Astrophysics Data System (ADS)

Offerle, Brian

Urban environmental problems related to air quality, thermal stress, issues of water demand and quality, all of which are linked directly or indirectly to urban climate, are emerging as major environmental concerns at the start of the 21st century. Thus there are compelling social, political and economic, and scientific reasons that make the study and understanding of the fundamental causes of urban climates critically important. This research addresses these topics through an intensive study of the surface energy balance of Lodz, Poland. The research examines the temporal variability in long-term measurements of urban surface-atmosphere exchange at a downtown location and the spatial variability of this exchange over distinctly different neighborhoods using shorter-term observations. These observations provide the basis for an evaluation of surface energy balance models. Monthly patterns in energy exchange are consistent from year-to-year with variability determined by net radiation and the timing and amount of precipitation. Spatial variability can be determined from plan area fractions of vegetation and impervious surface, though heat storage exerts a strong control on shorter term variability of energy exchange, within and between locations in an urban area. Anthropogenic heat fluxes provide most of the energy driving surface-atmosphere exchange in winter, From a modeling perspective, sensible heat fluxes can be reliably determined from radiometrically sensed surface temperatures and spatially representative surface-atmosphere exchange in an urban area can be determined from satellite remote sensing products. Models of the urban surface energy balance showed good agreement with mean values of energy exchange and under most conditions represented the temporal variability due to synoptic and shorter time scale forcing well.

Trans-Pecos Photovoltaic Concentration Experiment. Final report for Phase-I system design, 6 June 1978-28 February 1979

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

Marcy, W.M.; Dudek, R.A.

1979-03-30

The Trans-Pecos Photovoltaic Concentrating Experiment is the design of a 200 kWe peak photovoltaic concentrating system applied to deep well irrigation in the Trans-Pecos region of Texas. The site selected is typical of deep well irrigation in arid regions of Texas, New Mexico, and Arizona. The existing well utilizes a 200 horse power, three phase, 480 volt induction motor to lift water 540 feet to irrigate 380 acres. The Trans-Pecos Photovoltaic Concentration (PVC) system employs a two axis (azimuth-elevation) tracking parabolic concentrator module that focuses sunlight at 38X concentration on two strings of actively cooled silicon solar cells. The directmore » current from a field of 102 collector modules is converted by a maximum power point electric power conditioning system to three phase alternating current. The power from the power conditioning system is connected through appropriate switchgear in parallel with the utility grid to the well's induction motor. The operational philosophy of the experiment is to displace daytime utility power with solar generated electric power. The solar system is sized to provide approximately 50 percent of the 24 hour energy demand of the motor. This requires an energy exchange with the utility since peak solar power (200 kWe) generated exceeds the peak motor demand (149.2 kWe). The annual energy production is projected to be 511 Mwh using El Paso, Texas solar TMY data. System electrical power production efficiency is projected to be 7.4 percent at the design point, and 7.0 percent on an annual electrical energy production basis. The system is projected to provide 37.8 percent of the 24 hour energy demand of the motor at the design point of March 10, excluding energy delivered to the grid in excess of motor demand. The total energy produced is projected to be 39.0 percent of the 24 hour energy demand of the motor at the design point of March 10.« less

The OTEC connection - Power from the sea

NASA Astrophysics Data System (ADS)

Petty, D.

1980-02-01

OTEC is discussed as a means of contributing to United States energy self-sufficiency. The technology involved in the conversion of ocean thermal gradients found in tropical regions to electricity transmittable by submarine cable is examined, with attention given to the operating principles of open- and closed-cycle Rankine engines and design considerations for the evaporators, condensers and heat exchangers. The environmental impact and economics of OTEC are considered, and Department of Energy research projects in areas of OTEC technology including heat transfer, biofouling, environmental assessment, underwater electrical transmission and mooring and test plants are indicated. It is pointed out that US islands presently offer excellent markets for early commercial OTEC plants, with Gulf Coast markets requiring further technology developments to be economically attractive.

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

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

Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

2003-06-01

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.

The Biological Effectiveness of Four Energies of Neon Ions for the Induction of Chromosome Damage in Human Lymphocytes

NASA Technical Reports Server (NTRS)

George, Kerry; Hada, Megumi; Cucinotta, F. A.

2011-01-01

Chromosomal aberrations were measured in human peripheral blood lymphocytes after in vitro exposure to neon ions at energies of 64, 89, 142, or 267. The corresponding LET values for these energies of neon ranged from 38-103 keV/micrometers and doses delivered were in the 10 to 80 cGy range. Chromosome exchanges were assessed in metaphase and G2 phase cells at first division after exposure using fluorescence in situ hybridization (FISH) with whole chromosome probes and dose response curves were generated for different types of chromosomal exchanges. The yields of total chromosome exchanges were similar for the 64, 89, and 142 MeV exposures, whereas the 267 MeV/u neon with LET of 38 keV/micrometers produced about half as many exchanges per unit dose. The induction of complex type chromosome exchanges (exchanges involving three or more breaks and two or more chromosomes) showed a clear LET dependence for all energies. The ratio of simple to complex type exchanges increased with LET from 18 to 51%. The relative biological effectiveness (RBE) was estimated from the initial slope of the dose response curve for chromosome damage with respect to gamma-rays. The RBE(sub max) values for total chromosome exchanges for the 64 MeV/u was around 30.

Global Validation of MODIS Atmospheric Profile-Derived Near-Surface Air Temperature and Dew Point Estimates

NASA Astrophysics Data System (ADS)

Famiglietti, C.; Fisher, J.; Halverson, G. H.

2017-12-01

This study validates a method of remote sensing near-surface meteorology that vertically interpolates MODIS atmospheric profiles to surface pressure level. The extraction of air temperature and dew point observations at a two-meter reference height from 2001 to 2014 yields global moderate- to fine-resolution near-surface temperature distributions that are compared to geographically and temporally corresponding measurements from 114 ground meteorological stations distributed worldwide. This analysis is the first robust, large-scale validation of the MODIS-derived near-surface air temperature and dew point estimates, both of which serve as key inputs in models of energy, water, and carbon exchange between the land surface and the atmosphere. Results show strong linear correlations between remotely sensed and in-situ near-surface air temperature measurements (R2 = 0.89), as well as between dew point observations (R2 = 0.77). Performance is relatively uniform across climate zones. The extension of mean climate-wise percent errors to the entire remote sensing dataset allows for the determination of MODIS air temperature and dew point uncertainties on a global scale.

Decoupling the Role of Particle Inertia and Gravity on Particle Dispersion

NASA Technical Reports Server (NTRS)

Squires, Kyle D.

2002-01-01

Particle dispersion and the influence that particle momentum exchange has on the properties of a turbulent carrier flow in micro-gravity environments challenge present understanding and predictive schemes. The objective of this effort has been to develop and assess high-fidelity simulation tools for predicting particle transport within micro-gravity environments suspended in turbulent flows. The computational technique is based on Direct Numerical Simulation (DNS) of the incompressible Navier-Stokes equations. The particular focus of the present work is on the class of dilute flows in which particle volume fractions and inter-particle collisions are negligible. Particle motion is assumed to be governed by drag with particle relaxation times ranging from the Kolmogorov scale to the Eulerian timescale of the turbulence and particle mass loadings up to one. The velocity field was made statistically stationary by forcing the low wavenumbers of the flow. The calculations were performed using 96(exp 3) collocation points and the Taylor-scale Reynolds number for the stationary flow was 62. The effect of particles on the turbulence was included in the Navier-Stokes equations using the point-force approximation in which 96(exp 3) particles were used in the calculations. DNS results show that particles increasingly dissipate fluid kinetic energy with increased loading, with the reduction in kinetic energy being relatively independent of the particle relaxation time. Viscous dissipation in the fluid decreases with increased loading and is larger for particles with smaller relaxation times. Fluid energy spectra show that there is a non-uniform distortion of the turbulence with a relative increase in small-scale energy. The non-uniform distortion significantly affects the transport of the dissipation rate, with the production and destruction of dissipation exhibiting completely different behaviors. The spectrum of the fluid-particle energy exchange rate shows that the fluid drags particles at low wavenumbers while the converse is true at high wavenumbers for small particles. A spectral analysis shows that the increase of the high wavenumber portion of the fluid energy spectrum can be attributed to transfer of the fluid-particle covariance by the fluid turbulence. This in turn explains the relative increase of small-scale energy caused by small particles observed in the present simulations as well as those of others.

Energy flow analysis of amputee walking shows a proximally-directed transfer of energy in intact limbs, compared to a distally-directed transfer in prosthetic limbs at push-off.

PubMed

Weinert-Aplin, R A; Howard, D; Twiste, M; Jarvis, H L; Bennett, A N; Baker, R J

2017-01-01

Reduced capacity and increased metabolic cost of walking occurs in amputees, despite advances in prosthetic componentry. Joint powers can quantify deficiencies in prosthetic gait, but do not reveal how energy is exchanged between limb segments. This study aimed to quantify these energy exchanges during amputee walking. Optical motion and forceplate data collected during walking at a self-selected speed for cohorts of 10 controls, 10 unilateral trans-tibial, 10 unilateral trans-femoral and 10 bilateral trans-femoral amputees were used to determine the energy exchanges between lower limb segments. At push-off, consistent thigh and shank segment powers were observed between amputee groups (1.12W/kg vs. 1.05W/kg for intact limbs and 0.97W/kg vs. 0.99W/kg for prosthetic limbs), and reduced prosthetic ankle power, particularly in trans-femoral amputees (3.12W/kg vs. 0.87W/kg). Proximally-directed energy exchange was observed in the intact limbs of amputees and controls, while prosthetic limbs displayed distally-directed energy exchanges at the knee and hip. This study used energy flow analysis to show a reversal in the direction in which energy is exchanged between prosthetic limb segments at push-off. This reversal was required to provide sufficient energy to propel the limb segments and is likely a direct result of the lack of push-off power at the prosthetic ankle, particularly in trans-femoral amputees, and leads to their increased metabolic cost of walking. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

How The Army Can Be An Environmental Paragon Through Energy

DTIC Science & Technology

2005-04-01

with recycled energy efficient material . Installing solar heating and solar energy devices on all new buildings will allow water to be heated ...ground heat exchanger , heat pump, and ductwork to deliver the air. The heat exchanger consists of pipes (a loop) buried under the ground close to a...building. Water or water plus antifreeze flows through the heat exchanger pipes absorbing heat (in the winter) and giving up heat (in the summer

Spin-Wave Excitations Evidencing the Kitaev Interaction in Single Crystalline α -RuCl3

NASA Astrophysics Data System (ADS)

Ran, Kejing; Wang, Jinghui; Wang, Wei; Dong, Zhao-Yang; Ren, Xiao; Bao, Song; Li, Shichao; Ma, Zhen; Gan, Yuan; Zhang, Youtian; Park, J. T.; Deng, Guochu; Danilkin, S.; Yu, Shun-Li; Li, Jian-Xin; Wen, Jinsheng

2017-03-01

Kitaev interactions underlying a quantum spin liquid have long been sought, but experimental data from which their strengths can be determined directly, are still lacking. Here, by carrying out inelastic neutron scattering measurements on high-quality single crystals of α -RuCl3 , we observe spin-wave spectra with a gap of ˜2 meV around the M point of the two-dimensional Brillouin zone. We derive an effective-spin model in the strong-coupling limit based on energy bands obtained from first-principles calculations, and find that the anisotropic Kitaev interaction K term and the isotropic antiferromagnetic off-diagonal exchange interaction Γ term are significantly larger than the Heisenberg exchange coupling J term. Our experimental data can be well fit using an effective-spin model with K =-6.8 meV and Γ =9.5 meV . These results demonstrate explicitly that Kitaev physics is realized in real materials.

Continual approach at T=0 in the mean field theory of incommensurate magnetic states in the frustrated Heisenberg ferromagnet with an easy axis anisotropy

NASA Astrophysics Data System (ADS)

Martynov, S. N.; Tugarinov, V. I.; Martynov, A. S.

2017-10-01

The algorithm of approximate solution was developed for the differential equation describing the anharmonical change of the spin orientation angle in the model of ferromagnet with the exchange competition between nearest and next nearest magnetic neighbors and the easy axis exchange anisotropy. The equation was obtained from the collinearity constraint on the discrete lattice. In the low anharmonicity approximation the equation is resulted to an autonomous form and is integrated in quadratures. The obvious dependence of the angle velocity and second derivative of angle from angle and initial condition was derived by expanding the first integral of the equation in the Taylor series in vicinity of initial condition. The ground state of the soliton solutions was calculated by a numerical minimization of the energy integral. The evaluation of the used approximation was made for a triple point of the phase diagram.

Blockchain for Smart Grid Resilience: Exchanging Distributed Energy at Speed, Scale and Security

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

Mylrea, Michael E.; Gourisetti, Sri Nikhil Gup

Blockchain may help solve several complex problems related to integrity and trustworthiness of rapid, distributed, complex energy transactions and data exchanges. In a move towards resilience, blockchain commoditizes trust and enables automated smart contracts to support auditable multiparty transactions based on predefined rules between distributed energy providers and customers. Blockchain based smart contracts also help remove the need to interact with third-parties, facilitating the adoption and monetization of distributed energy transactions and exchanges, both energy flows as well as financial transactions. This may help reduce transactive energy costs and increase the security and sustainability of distributed energy resource (DER) integration,more » helping to remove barriers to a more decentralized and resilient power grid.« less

Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations.

PubMed

Jana, Subrata; Samal, Prasanjit

2017-06-29

Semilocal density functionals for the exchange-correlation energy of electrons are extensively used as they produce realistic and accurate results for finite and extended systems. The choice of techniques plays a crucial role in constructing such functionals of improved accuracy and efficiency. An accurate and efficient semilocal exchange energy functional in two dimensions is constructed by making use of the corresponding hole which is derived based on the density matrix expansion. The exchange hole involved is localized under the generalized coordinate transformation and satisfies all the relevant constraints. Comprehensive testing and excellent performance of the functional is demonstrated versus exact exchange results. The accuracy of results obtained by using the newly constructed functional is quite remarkable as it substantially reduces the errors present in the local and nonempirical exchange functionals proposed so far for two-dimensional quantum systems. The underlying principles involved in the functional construction are physically appealing and hold promise for developing range separated and nonlocal exchange functionals in two dimensions.

Collisional entanglement fidelities in quantum plasmas including strong quantum recoil and oscillation effects

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-10-01

The quantum recoil and oscillation effects on the entanglement fidelity and the electron-exchange function for the electron-ion collision are investigated in a semiconductor plasma by using the partial wave analysis and effective interaction potential in strong quantum recoil regime. The magnitude of the electron-exchange function is found to increase as the collision energy increases, but it decreases with an increase in the exchange parameter. It is also found that the collisional entanglement fidelity in strong quantum recoil plasmas is enhanced by the quantum-mechanical and shielding effects. The collisional entanglement fidelity in a semiconductor plasma is also enhanced by the collective plasmon oscillation and electron-exchange effect. However, the electron-exchange effect on the fidelity ratio function is reduced as the plasmon energy increases. Moreover, the electron-exchange influence on the fidelity ratio function is found to increase as the Fermi energy in the semiconductor plasma increases.

Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two-dimensions.

PubMed

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-07

The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate techniques to design semilocal exchange energy functionals in two-dimensional density functional formalism. The exchange holes modeled using DME possess unique features that make it a superior entity. Parameterized semilocal exchange energy functionals based on the DME are proposed. The use of different forms of the momentum and flexible parameters is to subsume the non-uniform effects of the density in the newly constructed semilocal functionals. In addition to the exchange functionals, a suitable correlation functional is also constructed by working upon the local correlation functional developed for 2D homogeneous electron gas. The non-local effects are induced into the correlation functional by a parametric form of one of the newly constructed exchange energy functionals. The proposed functionals are applied to the parabolic quantum dots with a varying number of confined electrons and the confinement strength. The results obtained with the aforementioned functionals are quite satisfactory, which indicates why these are suitable for two-dimensional quantum systems.

Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two-dimensions

NASA Astrophysics Data System (ADS)

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-01

The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate techniques to design semilocal exchange energy functionals in two-dimensional density functional formalism. The exchange holes modeled using DME possess unique features that make it a superior entity. Parameterized semilocal exchange energy functionals based on the DME are proposed. The use of different forms of the momentum and flexible parameters is to subsume the non-uniform effects of the density in the newly constructed semilocal functionals. In addition to the exchange functionals, a suitable correlation functional is also constructed by working upon the local correlation functional developed for 2D homogeneous electron gas. The non-local effects are induced into the correlation functional by a parametric form of one of the newly constructed exchange energy functionals. The proposed functionals are applied to the parabolic quantum dots with a varying number of confined electrons and the confinement strength. The results obtained with the aforementioned functionals are quite satisfactory, which indicates why these are suitable for two-dimensional quantum systems.

Design and investigation of potential Sn-Te-P and Zr-Te-P class of Dirac materials

NASA Astrophysics Data System (ADS)

Sarswat, Prashant; Sarkar, Sayan; Free, Michael

A motivation of new Dirac materials design and synthesis by perturbing the symmetry, was explored by substitution of a Sn vacancy by P that maintains the intrinsic band inversion at the L point but also the direct bandgap shrinkage upon the incorporation of spin-orbit coupling. In a similar line of investigation, Zr-Te-P was also systematically studied. The synthesis of both Sn-Te-P and Zr-Te-P system of compounds resulted in the formation of long needles type crystals and the bulk porous deposits. The exotic morphology of the P-doped SnTe needles possesses the pierced surface throughout its extension. First principle based calculations were also carried out for these sets of compounds using General Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. In order to ensure structural optimization, a limited memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm was employed and the total energy in PBE exchange-correlation functional was considered for the calculation of the formation energy per atom. The new modifications have a potential to establish the new class of Dirac materials ushering upon new frontiers of interest.

Evaluation of Humidity Control Options in Hot-Humid Climate Homes (Fact Sheet)

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

Not Available

2011-12-01

This technical highlight describes NREL research to analyze the indoor relative humidity in three home types in the hot-humid climate zone, and examine the impacts of various dehumidification equipment and controls. As the Building America program researches construction of homes that achieve greater source energy savings over typical mid-1990s construction, proper modeling of whole-house latent loads and operation of humidity control equipment has become a high priority. Long-term high relative humidity can cause health and durability problems in homes, particularly in a hot-humid climate. In this study, researchers at the National Renewable Energy Laboratory (NREL) used the latest EnergyPlus toolmore » equipped with the moisture capacitance model to analyze the indoor relative humidity in three home types: a Building America high-performance home; a mid-1990s reference home; and a 2006 International Energy Conservation Code (IECC)-compliant home in hot-humid climate zones. They examined the impacts of various dehumidification equipment and controls on the high-performance home where the dehumidification equipment energy use can become a much larger portion of whole-house energy consumption. The research included a number of simulated cases: thermostat reset, A/C with energy recovery ventilator, heat exchanger assisted A/C, A/C with condenser reheat, A/C with desiccant wheel dehumidifier, A/C with DX dehumidifier, A/C with energy recovery ventilator, and DX dehumidifier. Space relative humidity, thermal comfort, and whole-house source energy consumption were compared for indoor relative humidity set points of 50%, 55%, and 60%. The study revealed why similar trends of high humidity were observed in all three homes regardless of energy efficiency, and why humidity problems are not necessarily unique in the high-performance home. Thermal comfort analysis indicated that occupants are unlikely to notice indoor humidity problems. The study confirmed that supplemental dehumidification is needed to maintain space relative humidity (RH) below 60% in a hot-humid climate home. Researchers also concluded that while all the active dehumidification options included in the study successfully controlled space relative humidity excursions, the increase in whole-house energy consumption was much more sensitive to the humidity set point than the chosen technology option. In the high-performance home, supplemental dehumidification equipment results in a significant source energy consumption penalty at 50% RH set point (12.6%-22.4%) compared to the consumption at 60% RH set point (1.5%-2.7%). At 50% and 55% RH set points, A/C with desiccant wheel dehumidifier and A/C with ERV and high-efficiency DX dehumidifier stand out as the two cases resulting in the smallest increase of source energy consumption. At an RH set point of 60%, all explicit dehumidification technologies result in similar insignificant increases in source energy consumption and thus are equally competitive.« less

The electron-furfural scattering dynamics for 63 energetically open electronic states

NASA Astrophysics Data System (ADS)

da Costa, Romarly F.; do N. Varella, Márcio T.; Bettega, Márcio H. F.; Neves, Rafael F. C.; Lopes, Maria Cristina A.; Blanco, Francisco; García, Gustavo; Jones, Darryl B.; Brunger, Michael J.; Lima, Marco A. P.

2016-03-01

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at either the static-exchange (Nopen ch-SE) or the static-exchange-plus-polarisation (Nopen ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.

The electron-furfural scattering dynamics for 63 energetically open electronic states

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

Costa, Romarly F. da; Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580; Varella, Márcio T. do N

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C{sub 5}H{sub 4}O{sub 2}). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N{sub open}) at either the static-exchange (N{sub open} ch-SE) or the static-exchange-plus-polarisation (N{sub open} ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channelmore » coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.« less

Neutral dynamics and ion energy transport in MST plasma

NASA Astrophysics Data System (ADS)

Xing, Zichuan; Nornberg, Mark; den Hartog, Daniel; Kumar, Santosh; Anderson, Jay

2015-11-01

Neutral dynamics can have a significant effect on ion energy transport through charge exchange collisions. Whereas previously charge exchange was considered a direct loss mechanism in MST plasmas, new analysis indicates that significant thermal charge exchange neutrals are reionized. Further, the temperatures of the neutral species in the core of the plasma are suspected to be much higher than room temperature, which has a large effect on ion energy losses due to charge exchange. The DEGAS2 Monte Carlo simulation code is applied to the MST reversed field pinch experiment to estimate the density and temperature profile of the neutral species. The result is then used to further examine the effect of the neutral species on ion energy transport in improved confinement plasmas. This enables the development of a model that accounts for collisional equilibration between species, classical convective and conductive energy transport, and energy loss due to charge exchange collisions. The goal is to quantify classical, stochastic, and anomalous ion heating and transport in RFP plasmas. Work supported by the US DOE. DEGAS2 is provided by PPPL and STRAHL is provided by Ralph Dux of the Max-Planck-Institut fur Plasmaphysik.

Macroscopic balance model for wave rotors

NASA Technical Reports Server (NTRS)

Welch, Gerard E.

1996-01-01

A mathematical model for multi-port wave rotors is described. The wave processes that effect energy exchange within the rotor passage are modeled using one-dimensional gas dynamics. Macroscopic mass and energy balances relate volume-averaged thermodynamic properties in the rotor passage control volume to the mass, momentum, and energy fluxes at the ports. Loss models account for entropy production in boundary layers and in separating flows caused by blade-blockage, incidence, and gradual opening and closing of rotor passages. The mathematical model provides a basis for predicting design-point wave rotor performance, port timing, and machine size. Model predictions are evaluated through comparisons with CFD calculations and three-port wave rotor experimental data. A four-port wave rotor design example is provided to demonstrate model applicability. The modeling approach is amenable to wave rotor optimization studies and rapid assessment of the trade-offs associated with integrating wave rotors into gas turbine engine systems.

Experimental simulation of latent heat thermal energy storage and heat pipe thermal transport for dish concentrator solar receiver

NASA Technical Reports Server (NTRS)

Narayanan, R.; Zimmerman, W. F.; Poon, P. T. Y.

1981-01-01

Test results on a modular simulation of the thermal transport and heat storage characteristics of a heat pipe solar receiver (HPSR) with thermal energy storage (TES) are presented. The HPSR features a 15-25 kWe Stirling engine power conversion system at the focal point of a parabolic dish concentrator operating at 827 C. The system collects and retrieves solar heat with sodium pipes and stores the heat in NaF-MgF2 latent heat storage material. The trials were run with a single full scale heat pipe, three full scale TES containers, and an air-cooled heat extraction coil to replace the Stirling engine heat exchanger. Charging and discharging, constant temperature operation, mixed mode operation, thermal inertial, etc. were studied. The heat pipe performance was verified, as were the thermal energy storage and discharge rates and isothermal discharges.

Crystal structure optimisation using an auxiliary equation of state

NASA Astrophysics Data System (ADS)

Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; Walsh, Aron

2015-11-01

Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other "beyond" density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.

Ab initio state-specific N2 + O dissociation and exchange modeling for molecular simulations

NASA Astrophysics Data System (ADS)

Luo, Han; Kulakhmetov, Marat; Alexeenko, Alina

2017-02-01

Quasi-classical trajectory (QCT) calculations are used in this work to calculate state-specific N2(X1Σ ) +O(3P ) →2 N(4S ) +O(3P ) dissociation and N2(X1Σ ) +O(3P ) →NO(X2Π ) +N(4S ) exchange cross sections and rates based on the 13A″ and 13A' ab initio potential energy surface by Gamallo et al. [J. Chem. Phys. 119, 2545-2556 (2003)]. The calculations consider translational energies up to 23 eV and temperatures between 1000 K and 20 000 K. Vibrational favoring is observed for dissociation reaction at the whole range of collision energies and for exchange reaction around the dissociation limit. For the same collision energy, cross sections for v = 30 are 4 to 6 times larger than those for the ground state. The exchange reaction has an effective activation energy that is dependent on the initial rovibrational level, which is different from dissociation reaction. In addition, the exchange cross sections have a maximum when the total collision energy (TCE) approaches dissociation energy. The calculations are used to generate compact QCT-derived state-specific dissociation (QCT-SSD) and QCT-derived state-specific exchange (QCT-SSE) models, which describe over 1 × 106 cross sections with about 150 model parameters. The models can be used directly within direct simulation Monte Carlo and computational fluid dynamics simulations. Rate constants predicted by the new models are compared to the experimental measurements, direct QCT calculations and predictions by other models that include: TCE model, Bose-Candler QCT-based exchange model, Macheret-Fridman dissociation model, Macheret's exchange model, and Park's two-temperature model. The new models match QCT-calculated and experimental rates within 30% under nonequilibrium conditions while other models under predict by over an order of magnitude under vibrationally-cold conditions.

Optimization of Heat Exchangers with Dimpled Surfaces to Improve the Performance in Thermoelectric Generators Using a Kriging Model

NASA Astrophysics Data System (ADS)

Li, Shuai; Wang, Yiping; Wang, Tao; Yang, Xue; Deng, Yadong; Su, Chuqi

2017-05-01

Thermoelectric generators (TEGs) have become a topic of interest for vehicle exhaust energy recovery. Electrical power generation is deeply influenced by temperature differences, temperature uniformity and topological structures of TEGs. When the dimpled surfaces are adopted in heat exchangers, the heat transfer rates can be augmented with a minimal pressure drop. However, the temperature distribution shows a large gradient along the flow direction which has adverse effects on the power generation. In the current study, the heat exchanger performance was studied in a computational fluid dynamics (CFD) model. The dimple depth, dimple print diameter, and channel height were chosen as design variables. The objective function was defined as a combination of average temperature, temperature uniformity and pressure loss. The optimal Latin hypercube method was used to determine the experiment points as a method of design of the experiment in order to analyze the sensitivity of the design variables. A Kriging surrogate model was built and verified according to the database resulting from the CFD simulation. A multi-island genetic algorithm was used to optimize the structure in the heat exchanger based on the surrogate model. The results showed that the average temperature of the heat exchanger was most sensitive to the dimple depth. The pressure loss and temperature uniformity were most sensitive to the parameter of channel rear height, h 2. With an optimal design of channel structure, the temperature uniformity can be greatly improved compared with the initial exchanger, and the additional pressure loss also increased.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory.

PubMed

Eich, F G; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

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

Eich, F. G., E-mail: eichf@missouri.edu; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state andmore » exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.« less

Induced dipole-dipole coupling between two atoms at a migration resonance

NASA Astrophysics Data System (ADS)

Kaur, Maninder; Mian, Mahmood

2018-05-01

Results of numerical simulations for the resonant energy exchange phenomenon called Migration reaction between two cold Rydberg atoms are presented. The effect of spatial interatomic distance on the onset of peculiar coherent mechanism is investigated. Observation of Rabi-like population inversion oscillation at the resonance provides a clear signature of dipole induced exchange of electronic excitations between the atoms. Further we present the results for the dependence of expectation value of the interaction hamiltonian on the interatomic distance, which is responsible for energy exchange process. The results of this observation endorse the range of inter atomic distance within which the excitation exchange process occurs completely or partially. Migration process enhance the Rydberg-Rydberg interaction in the absence of an external field, under the condition of the zero permanent dipole moments. Our next observation sheds light on the fundamental mechanism of induced electric fields initiated by the oscillating dipoles in such energy exchange processes. We explore the dependence of induced electric field on the interatomic distance and angle between the dipoles highlighting the inverse power law dependence and anisotropic property of the field. We put forward an idea to utilise the coherent energy exchange process to build efficient and fast energy transfer channels by incorporating more atoms organised at successive distances with decreasing distance gradient.

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH.

PubMed

Zhu, Yongfa; Ping, Leilei; Bai, Mengna; Liu, Yang; Song, Hongwei; Li, Jun; Yang, Minghui

2018-05-09

The prototypical hydrogen exchange reaction OH + H2O → H2O + OH has attracted considerable interest due to its importance in a wide range of chemically active environments. In this work, an accurate global potential energy surface (PES) for the ground electronic state was developed based on ∼44 000 ab initio points at the level of UCCSD(T)-F12a/aug-cc-pVTZ. The PES was fitted using the fundamental invariant-neural network method with a root mean squared error of 4.37 meV. The mode specific dynamics was then studied by the quasi-classical trajectory method on the PES. Furthermore, the normal mode analysis approach was employed to calculate the final vibrational state distribution of the product H2O, in which a new scheme to acquire the Cartesian coordinates and momenta of each atom in the product molecule from the trajectories was proposed. It was found that, on one hand, excitation of either the symmetric stretching mode or the asymmetric stretching mode of the reactant H2O promotes the reaction more than the translational energy, which can be rationalized by the sudden vector projection model. On the other hand, the relatively higher efficacy of exciting the symmetric stretching mode than that of the asymmetric stretching mode is caused by the prevalence of the indirect mechanism at low collision energies and the stripping mechanism at high collision energies. In addition, the initial collision energy turns ineffectively into the vibrational energy of the products H2O and OH while a fraction of the energy transforms into the rotational energy of the product H2O. Fundamental excitation of the stretching modes of H2O results in the product H2O having the highest population in the fundamental state of the asymmetric stretching mode, followed by the ground state and the fundamental state of the symmetric stretching mode.

A New Distributed Optimization for Community Microgrids Scheduling

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

Starke, Michael R; Tomsovic, Kevin

This paper proposes a distributed optimization model for community microgrids considering the building thermal dynamics and customer comfort preference. The microgrid central controller (MCC) minimizes the total cost of operating the community microgrid, including fuel cost, purchasing cost, battery degradation cost and voluntary load shedding cost based on the customers' consumption, while the building energy management systems (BEMS) minimize their electricity bills as well as the cost associated with customer discomfort due to room temperature deviation from the set point. The BEMSs and the MCC exchange information on energy consumption and prices. When the optimization converges, the distributed generation scheduling,more » energy storage charging/discharging and customers' consumption as well as the energy prices are determined. In particular, we integrate the detailed thermal dynamic characteristics of buildings into the proposed model. The heating, ventilation and air-conditioning (HVAC) systems can be scheduled intelligently to reduce the electricity cost while maintaining the indoor temperature in the comfort range set by customers. Numerical simulation results show the effectiveness of proposed model.« less

The Calculation Study of Electronic Properties of Doped RE (Eu, Er and Tm)-GaN using Density Functional Theory

NASA Astrophysics Data System (ADS)

Zaharo, Aflah; Purqon, Acep

2017-07-01

The calculation of the structure and electronic properties of Rare Earth (RE) at the wurtzite Gallium Nitride (GaN) based on DFT has completed. GGA approximation used for exchange correlation and Ultra soft pseudo potential too. The stability structure of GaN is seen that difference lattice parameter 11% lower than another calculation and experiment result. It is shown the stability structure GaN have direct band gap energy on Gamma point hexagonal lattice Brillouin zone. The width Eg is 2.6 eV. When one atom Ga is substituted with one atom RE, the bond length is change 12 % longest. An in good agreement with theoretical doping RE concentration increases, the edge of energy level shifted towards to make the band gap narrow which is allow the optical transitions and help to improve the optical performance of GaN. The RE doped GaN is potentially applicable for various color of LED with lower energy consumption and potentially energy saving application

Polyelectrolyte-coated carbons used in the generation of blue energy from salinity differences.

PubMed

Ahualli, S; Jiménez, M L; Fernández, M M; Iglesias, G; Brogioli, D; Delgado, A V

2014-12-14

In this work we present a method for the production of clean, renewable electrical energy from the exchange of solutions with different salinities. Activated carbon films are coated with negatively or positively charged polyelectrolytes using well-established adsorption methods. When two oppositely charged coated films are placed in contact with an ionic solution, the potential difference between them will be equal to the difference between their Donnan potentials, and hence, energy can be extracted by building an electrochemical cell with such electrodes. A model is elaborated on the operation of the cell, based on the electrokinetic theory of soft particles. All the features of the model are experimentally reproduced, although a small quantitative difference concerning the maximum open-circuit voltage is found, suggesting that the coating is the key point to improve the efficiency. In the experimental conditions used, we obtain a power of 12.1 mW m(-2). Overall, the method proves to be a fruitful and simple approach to salinity-gradient energy production.

The development of extraterrestrial civilizations and physical laws

NASA Astrophysics Data System (ADS)

Troitskii, V. S.

Consideration is given to the limiting characteristics of extraterrestrial civilizations as allowed by physical laws, and to the possible pathways and levels of development of such civilizations. The concept of an extraterrestrial civilization is defined in terms of the exchange of information, energy and matter both within a community of intelligent beings and between the community and its environment. The possible characteristics of such a civilization are then examined, including amount of populated space, population and population density, energy requirements and supply, information content, transportation capacity and lifetimes, and it is shown that the space occupiable by an extraterrestrial civilization is limited to the space around its star, due to the finite velocity of transport processes. The development of a type II civilization, making use of energy on the order of that put out by its star, is then examined, and constraints on energy production in such a civilization making impossible the establishment of an omnidirectional radio beacon detectable throughout the Galaxy are pointed out.

On optimizing the treatment of exchange perturbations

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Chipman, D. M.

1972-01-01

A method using the zeroth plus first order wave functions, obtained by optimizing the basic equation used in exchange perturbation treatments, is utilized in an attempt to determine the exact energy and wave function in the exchange process. Attempts to determine the first order perturbation solution by optimizing the sum of the first and second order energies were unsuccessful.

Determination of Ground Heat Exchangers Temperature Field in Geothermal Heat Pumps

NASA Astrophysics Data System (ADS)

Zhurmilova, I.; Shtym, A.

2017-11-01

For the heating and cooling supply of buildings and constructions geothermal heat pumps using low-potential ground energy are applied by means of ground exchangers. The process of heat transfer in a system of ground exchangers is a phenomenon of complex heat transfer. The paper presents a mathematical modeling of heat exchange processes, the temperature fields are built which are necessary for the determination of the ground array that ensures an adequate supply of low potential energy excluding the freezing of soil around the pipes in the ground heat exchangers and guaranteeing a reliable operation of geothermal heat pumps.

Optical integration of SPO mirror modules in the ATHENA telescope

NASA Astrophysics Data System (ADS)

Valsecchi, G.; Marioni, F.; Bianucci, G.; Zocchi, F. E.; Gallieni, D.; Parodi, G.; Ottolini, M.; Collon, M.; Civitani, M.; Pareschi, G.; Spiga, D.; Bavdaz, M.; Wille, E.

2017-08-01

ATHENA (Advanced Telescope for High-ENergy Astrophysics) is the next high-energy astrophysical mission selected by the European Space Agency for launch in 2028. The X-ray telescope consists of 1062 silicon pore optics mirror modules with a target angular resolution of 5 arcsec. Each module must be integrated on a 3 m structure with an accuracy of 1.5 arcsec for alignment and assembly. This industrial and scientific team is developing the alignment and integration process of the SPO mirror modules based on ultra-violet imaging at the 12 m focal plane. This technique promises to meet the accuracy requirement while, at the same time, allowing arbitrary integration sequence and mirror module exchangeability. Moreover, it enables monitoring the telescope point spread function during the planned 3-year integration phase.

Possibility of exchange of a rectilinear three-body system with zero energy

NASA Astrophysics Data System (ADS)

Koda, Eiji

The possibility of exchange for a rectilinear three-body system with zero energy is examined by introducing regularized coordinates which are closely related to McGehee's (1974) coordinates. It is shown that all of the HE(-)-HE(+) orbits are of exchange type in a critical system whose orbits of parabolic-parabolic escape type experience odd times of binary collision. No exchange occurs in critical systems whose orbits of parabolic-parabolic escape type experience even times of binary collision.

78 FR 16561 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-15

... interest. Accordingly, at the $22.00 price point, both the entire amount of B4 and the remaining balance of...-side interest, Exchange systems would cancel the remaining balance of the incoming STPN order that... STPN could execute at multiple price points, the incoming STPN would execute at the multiple prices...

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

Sun, Yan-Ming; Su, Ying; Li, Jia

Highlights: Black-Right-Pointing-Pointer NHE protect against intracellular hydrogen overload. Black-Right-Pointing-Pointer NHE protect {beta}-cells against strong acidification. Black-Right-Pointing-Pointer NHE inhibitors improve myocardial ischemia and reperfusion. -- Abstract: Micro- and macrovascular complications are the main cause of morbidity and mortality in diabetes mellitus. The Na{sup +}/H{sup +} exchanger (NHE) is a family of proteins which exchange Na{sup +} for H{sup +} according to their concentration gradients in an electroneutral manner. The exchanger also plays a key role in several other cellular functions including proliferation, differentiation, apoptosis, migration, and cytoskeletal organization. Since not much is known on the relationship between NHE and diabetes mellitus,more » this review outlines the contribution of NHE to chronic complications of diabetes mellitus, such as diabetic nephropathy; diabetic cardiomyopathy.« less

Magnetic properties and energy-mapping analysis.

PubMed

Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo; Gong, Xingao; Whangbo, Myung-Hwan

2013-01-28

The magnetic energy levels of a given magnetic solid are closely packed in energy because the interactions between magnetic ions are weak. Thus, in describing its magnetic properties, one needs to generate its magnetic energy spectrum by employing an appropriate spin Hamiltonian. In this review article we discuss how to determine and specify a necessary spin Hamiltonian in terms of first principles electronic structure calculations on the basis of energy-mapping analysis and briefly survey important concepts and phenomena that one encounters in reading the current literature on magnetic solids. Our discussion is given on a qualitative level from the perspective of magnetic energy levels and electronic structures. The spin Hamiltonian appropriate for a magnetic system should be based on its spin lattice, i.e., the repeat pattern of its strong magnetic bonds (strong spin exchange paths), which requires one to evaluate its Heisenberg spin exchanges on the basis of energy-mapping analysis. Other weaker energy terms such as Dzyaloshinskii-Moriya (DM) spin exchange and magnetocrystalline anisotropy energies, which a spin Hamiltonian must include in certain cases, can also be evaluated by performing energy-mapping analysis. We show that the spin orientation of a transition-metal magnetic ion can be easily explained by considering its split d-block levels as unperturbed states with the spin-orbit coupling (SOC) as perturbation, that the DM exchange between adjacent spin sites can become comparable in strength to the Heisenberg spin exchange when the two spin sites are not chemically equivalent, and that the DM interaction between rare-earth and transition-metal cations is governed largely by the magnetic orbitals of the rare-earth cation.

Information Interaction Study for DER and DMS Interoperability

NASA Astrophysics Data System (ADS)

Liu, Haitao; Lu, Yiming; Lv, Guangxian; Liu, Peng; Chen, Yu; Zhang, Xinhui

The Common Information Model (CIM) is an abstract data model that can be used to represent the major objects in Distribution Management System (DMS) applications. Because the Common Information Model (CIM) doesn't modeling the Distributed Energy Resources (DERs), it can't meet the requirements of DER operation and management for Distribution Management System (DMS) advanced applications. Modeling of DER were studied based on a system point of view, the article initially proposed a CIM extended information model. By analysis the basic structure of the message interaction between DMS and DER, a bidirectional messaging mapping method based on data exchange was proposed.

Electron-exchange and quantum screening effects on the Thomson scattering process in quantum Fermi plasmas

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

Lee, Gyeong Won; Jung, Young-Dae; Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 Eighth Street, Troy, New York 12180-3590

2013-06-15

The influence of the electron-exchange and quantum screening on the Thomson scattering process is investigated in degenerate quantum Fermi plasmas. The Thomson scattering cross section in quantum plasmas is obtained by the plasma dielectric function and fluctuation-dissipation theorem as a function of the electron-exchange parameter, Fermi energy, plasmon energy, and wave number. It is shown that the electron-exchange effect enhances the Thomson scattering cross section in quantum plasmas. It is also shown that the differential Thomson scattering cross section has a minimum at the scattering angle Θ=π/2. It is also found that the Thomson scattering cross section increases with anmore » increase of the Fermi energy. In addition, the Thomson scattering cross section is found to be decreased with increasing plasmon energy.« less

An approximate classical unimolecular reaction rate theory

NASA Astrophysics Data System (ADS)

Zhao, Meishan; Rice, Stuart A.

1992-05-01

We describe a classical theory of unimolecular reaction rate which is derived from the analysis of Davis and Gray by use of simplifying approximations. These approximations concern the calculation of the locations of, and the fluxes of phase points across, the bottlenecks to fragmentation and to intramolecular energy transfer. The bottleneck to fragment separation is represented as a vibration-rotation state dependent separatrix, which approximation is similar to but extends and improves the approximations for the separatrix introduced by Gray, Rice, and Davis and by Zhao and Rice. The novel feature in our analysis is the representation of the bottlenecks to intramolecular energy transfer as dividing surfaces in phase space; the locations of these dividing surfaces are determined by the same conditions as locate the remnants of robust tori with frequency ratios related to the golden mean (in a two degree of freedom system these are the cantori). The flux of phase points across each dividing surface is calculated with an analytic representation instead of a stroboscopic mapping. The rate of unimolecular reaction is identified with the net rate at which phase points escape from the region of quasiperiodic bounded motion to the region of free fragment motion by consecutively crossing the dividing surfaces for intramolecular energy exchange and the separatrix. This new theory generates predictions of the rates of predissociation of the van der Waals molecules HeI2, NeI2 and ArI2 which are in very good agreement with available experimental data.

Photon and vector meson exchanges in the production of light meson pairs and elementary atoms

NASA Astrophysics Data System (ADS)

Gevorkyan, S. R.; Kuraev, E. A.; Volkov, M. K.

2013-01-01

The production of pseudoscalar and scalar meson pairs ππ, ηη, η‧η‧, σσ as well as bound states in high energy γγ collisions are considered. The exchange by a vector particle in the binary process γ + γ → ha + hb with hadronic states ha, hb in fragmentation regions of the initial particle leads to nondecreasing cross sections with increasing energy, that is a priority of peripheral kinematics. Unlike the photon exchange the vector meson exchange needs a reggeization leading to fall with energy growth. Nevertheless, due to the peripheral kinematics beyond very forward production angles the vector meson exchanges dominate over all possible exchanges. The proposed approach allows one to express the matrix elements of the considered processes through impacting factors, which can be calculated in perturbation models like chiral perturbation theory (ChPT) or the Nambu-Jona-Lasinio (NJL) model. In particular cases the impact factors can be determined from relevant γγ sub-processes or the vector meson radiative decay width. The pionium atom production in the collisions of high energy electrons and pions with protons is considered and the relevant cross sections have been estimated.

76 FR 64417 - Self-Regulatory Organizations; International Securities Exchange, LLC; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-18

.... Competitive market makers may request appointments to options classes traded on the Exchange, subject to the... foreign currency options. (1) On a quarterly basis, the Exchange shall assign points to each options class... whenever, in the Exchange's judgment, the interests of a fair and orderly market are best served by such...

78 FR 51250 - Self-Regulatory Organizations; BATS Exchange, Inc.; Order Approving a Proposed Rule Change To...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-20

... third-party data centers: (i) the primary data center where the Exchange's business is primarily... recipients, are required to connect directly to the Exchange at the primary or secondary data centers where... ports at data center entry points, or PoPs, at data centers other than the Exchange's primary or...

Validation of a Mechanistic Model for Non-Invasive Study of Ecological Energetics in an Endangered Wading Bird with Counter-Current Heat Exchange in its Legs.

PubMed

Fitzpatrick, Megan J; Mathewson, Paul D; Porter, Warren P

2015-01-01

Mechanistic models provide a powerful, minimally invasive tool for gaining a deeper understanding of the ecology of animals across geographic space and time. In this paper, we modified and validated the accuracy of the mechanistic model Niche Mapper for simulating heat exchanges of animals with counter-current heat exchange mechanisms in their legs and animals that wade in water. We then used Niche Mapper to explore the effects of wading and counter-current heat exchange on the energy expenditures of Whooping Cranes, a long-legged wading bird. We validated model accuracy against the energy expenditure of two captive Whooping Cranes measured using the doubly-labeled water method and time energy budgets. Energy expenditure values modeled by Niche Mapper were similar to values measured by the doubly-labeled water method and values estimated from time-energy budgets. Future studies will be able to use Niche Mapper as a non-invasive tool to explore energy-based limits to the fundamental niche of Whooping Cranes and apply this knowledge to management decisions. Basic questions about the importance of counter-current exchange and wading to animal physiological tolerances can also now be explored with the model.

Validation of a Mechanistic Model for Non-Invasive Study of Ecological Energetics in an Endangered Wading Bird with Counter-Current Heat Exchange in its Legs

PubMed Central

Fitzpatrick, Megan J.; Mathewson, Paul D.; Porter, Warren P.

2015-01-01

Mechanistic models provide a powerful, minimally invasive tool for gaining a deeper understanding of the ecology of animals across geographic space and time. In this paper, we modified and validated the accuracy of the mechanistic model Niche Mapper for simulating heat exchanges of animals with counter-current heat exchange mechanisms in their legs and animals that wade in water. We then used Niche Mapper to explore the effects of wading and counter-current heat exchange on the energy expenditures of Whooping Cranes, a long-legged wading bird. We validated model accuracy against the energy expenditure of two captive Whooping Cranes measured using the doubly-labeled water method and time energy budgets. Energy expenditure values modeled by Niche Mapper were similar to values measured by the doubly-labeled water method and values estimated from time-energy budgets. Future studies will be able to use Niche Mapper as a non-invasive tool to explore energy-based limits to the fundamental niche of Whooping Cranes and apply this knowledge to management decisions. Basic questions about the importance of counter-current exchange and wading to animal physiological tolerances can also now be explored with the model. PMID:26308207

Vibrational energy transfer between carbon nanotubes and nonaqueous solvents: a molecular dynamics study.

PubMed

Nelson, Tammie R; Chaban, Vitaly V; Prezhdo, Victor V; Prezhdo, Oleg V

2011-05-12

We report molecular dynamics (MD) simulation of energy exchange between single-walled carbon nanotubes (CNTs) and two aprotic solvents, acetonitrile and cyclohexane. Following our earlier study of hydrated CNTs, we find that the time scales and molecular mechanisms of the energy transfer are largely independent of the nature of the surrounding medium, and therefore, should hold for other media including polymer matrices and DNA. The vibrational energy exchange between CNT and solvents exhibits two time-scales. Over half of the energy is transferred in less than one picosecond, indicating that the dominant exchange mechanism is inertial relaxation. It occurs by collisions of solvent molecules with CNT walls, facilitated by the short-range Lennard-Jones interaction. Additional several picoseconds are required for the remainder of the vibrational energy exchange, corresponding to the diffusive relaxation mechanism and involving collective molecular motions. The faster stage of the CNT-solvent energy exchange occurs on the same time-scale, and therefore, competes with the vibrational energy relaxation inside CNTs. The energy exchange time-scales are significantly influenced by the arrangement of solvent molecules inside CNTs. Generally, the effects of confinement on the dynamics can be rationalized by analysis of the solvent structure. For the same CNT diameter, the extent of the confinement effect strongly depends on the size of the solvent molecules. Icelike properties in water seen in small CNTs disappear in CNTs with intermediate diameters. In acetonitrile and cyclohexane, medium size CNTs still show strong confinement effects. Rotational motions of acetonitrile molecules are inhibited, and the cyclohexane density is dramatically decreased. The disbalance between the local temperatures of the inside and outside regions of the solvent equilibrates through a tube-mediated interaction, rather than by a direct coupling between the two solvent subsystems. In all cases, the CNT-solvent energy transfer is mediated by slow motions in the frequency range of CNT radial breathing modes.

Phase-exchange thermoacoustic engine

NASA Astrophysics Data System (ADS)

Offner, Avshalom; Meir, Avishai; Ramon, Guy Z.; WET Lab Team

2017-11-01

Phase-exchange thermoacoustic engines are reliable machines holding great promise in converting heat from low grade heat sources to mechanical or electrical power. In these engines the working fluid is a gas mixture containing one condensable component, decreasing the temperature difference required for ignition and steady state operation. Our experimental setup consists of a vertical acoustic resonator containing a mixture of air-water vapor. Water evaporates near the heat source, condenses at the heat sink and is drawn back down by gravity and capillary forces where it re-evaporates, sustaining a steady state closed thermodynamic cycle. We investigated the stability limit, namely the critical point at which temperature difference in the engine enables onset of self-excited oscillations, and the steady state of the engine. A simple theoretical model was derived, describing mechanisms of irreversible entropy generation and production of acoustic power in such engines. This model captures the essence in the differences between regular and phase-exchange thermoacoustic engines, and shows good agreement with experimental results of stability limit. Steady state results reveal not only a dramatic decrease in temperature difference, but also an increase in engine performances. The authors acknowledge the support from the Nancy and Stephen Grand Technion Energy Program (GTEP).

Finite element modeling of borehole heat exchanger systems. Part 1. Fundamentals

NASA Astrophysics Data System (ADS)

Diersch, H.-J. G.; Bauer, D.; Heidemann, W.; Rühaak, W.; Schätzl, P.

2011-08-01

Single borehole heat exchanger (BHE) and arrays of BHE are modeled by using the finite element method. The first part of the paper derives the fundamental equations for BHE systems and their finite element representations, where the thermal exchange between the borehole components is modeled via thermal transfer relations. For this purpose improved relationships for thermal resistances and capacities of BHE are introduced. Pipe-to-grout thermal transfer possesses multiple grout points for double U-shape and single U-shape BHE to attain a more accurate modeling. The numerical solution of the final 3D problems is performed via a widely non-sequential (essentially non-iterative) coupling strategy for the BHE and porous medium discretization. Four types of vertical BHE are supported: double U-shape (2U) pipe, single U-shape (1U) pipe, coaxial pipe with annular (CXA) and centred (CXC) inlet. Two computational strategies are used: (1) The analytical BHE method based on Eskilson and Claesson's (1988) solution, (2) numerical BHE method based on Al-Khoury et al.'s (2005) solution. The second part of the paper focusses on BHE meshing aspects, the validation of BHE solutions and practical applications for borehole thermal energy store systems.

Ion energy balance in enhanced-confinement reversed-field pinch plasmas

NASA Astrophysics Data System (ADS)

Xing, Z. A.; Nornberg, M. D.; Boguski, J.; Craig, D.; den Hartog, D. J.; McCollam, K.

2017-10-01

Testing the applicability of collisional ion transport theory using tearing suppressed RFP plasma in MST achieved through Pulsed Poloidal Current Drive (PPCD), we find that the ion temperature dynamics in the core to be well-predicted by classical and collisional terms. Prior work demonstrated that impurity ion particle transport in PPCD plasmas is classical. Neoclassical effects on ions in the RFP are small and the stochastic transport is greatly suppressed during PPCD. Recent neutral modelling with DEGAS2 suggests higher core neutral temperatures than expected due to the preferential penetration of higher temperature neutrals generated by charge exchange. Further, investigations through equilibrium reconstruction point to the existence of an inward pinch flow associated with ExB drift. The heat balance model pulls together a wide range of diagnostic data to forward model Ti evolution in PPCD, which is then compared to charge exchange spectroscopy measurements of Ti. Ion power balance is mostly driven by classical effects including compressional heating, electron collisional heating, and charge exchange transport. This understanding provides a good baseline for investigations of anomalous heating in plasmas with tearing mode activity. This work is supported by US DOE.

Temperature dependence of chloride, bromide, iodide, thiocyanate and salicylate transport in human red cells

PubMed Central

Dalmark, Mads; Wieth, Jens Otto

1972-01-01

1. The temperature dependence of the steady-state self-exchange of chloride between human red cells and a plasma-like electrolyte medium has been studied by measuring the rate of 36Cl- efflux from radioactively labelled cells. Between 0 and 10° C the rate increased by a factor of eight corresponding to an Arrhenius activation energy of 33 kcal/mole. 2. The rate of chloride exchange decreased significantly in experiments where 95% of the chloride ions in cells and medium were replaced by other monovalent anions of a lyotropic series. The rate of chloride self-exchange was increasingly reduced by bromide, bicarbonate, nitrate, iodide, thiocyanate, and salicylate. The latter aromatic anion was by far the most potent inhibitor, reducing the rate of chloride self-exchange to 0·2% of the value found in a chloride medium. 3. The temperature sensitivity of the chloride self-exchange was not affected significantly by the anionic inhibitors. The Arrhenius activation energies of chloride exchange were between 30 and 40 kcal/mole in the presence of the six inhibitory anions mentioned above. 4. The rate of self-exchange of bromide, thiocyanate, and iodide between human red cells and media was determined after washing and labelling cells in media containing 120 mM bromide, thiocyanate, or iodide respectively. The rate of self-exchange of the three anions were 12, 3, and 0·4% of the rate of chloride self-exchange found in the chloride medium. 5. The Arrhenius activation energies of the self-exchange of bromide, iodide, and thiocyanate were all between 29 and 37 kcal/mole, the same magnitude as found for the self-exchange of chloride. 6. Although approximately 40% of the intracellular iodide and salicylate ions appeared to be adsorbed to intracellular proteins, the rate of tracer anion efflux followed first order kinetics until at least 98% of the intracellular anions had been exchanged. 7. The self-exchange of salicylate across the human red cell membrane occurred by a different mechanism than the one utilized by the inorganic monovalent anions. The activation energy of salicylate exchange (13·2 kcal/mole) was significantly lower than that of inorganic anion exchange. Salicylate exchange increased with decreasing pH in contrast to the exchange of chloride, which decreases when pH is lowered. PMID:5071931

High-Performance Computing Data Center Efficiency Dashboard | Computational

Science.gov Websites

recovery water (ERW) loop Heat exchanger for energy recovery Thermosyphon Heat exchanger between ERW loop and cooling tower loop Evaporative cooling towers Learn more about our energy-efficient facility

Global/temporal gene expression analysis of Escherichia coli in the early stages of symbiotic relationship development with the cellular slime mold Dictyostelium discoideum.

PubMed

Kihara, Kumiko; Mori, Kotaro; Suzuki, Shingo; Ono, Naoaki; Furusawa, Chikara; Yomo, Tetsuya

2009-05-01

Escherichia coli and the cellular slime mold Dictyostelium discoideum form stable viscous symbiotic colonies in the laboratory. To examine changes in E. coli gene expression during establishment of this symbiotic relationship, cells of symbiotic co-cultures and monocultures at various time points were subjected to microarrays analysis. Genes changed significantly over time compared to the initial gene expression level were determined as characteristics of GO function categories. The categories that appeared significantly at the same sampling time points between the two cultures were also identified. Up-regulation of genes from several GO categories associated with polysaccharide synthesis, cell wall degradation, and iron acquisition as well as down-regulation of genes from GO categories associated with biosynthesis through starvation response were observed in co-cultures, indicating exchange of molecules between the two organisms. Up-regulation of genes from several GO categories associated with anaerobic respiration and flagella biosynthesis were also observed, indicating that the environment inside symbiotic colonies was similar to that in developed biofilms. Up-regulation of genes associated with energy-generating systems indicated that E. coli prolonged survival within the symbiotic colony. Thus, E. coli showed not only molecule exchange but also altered expression of various genes in symbiosis with D. discoideum.

Environmental variation, vegetation distribution, carbon dynamics and water/energy exchange at high latitudes

USGS Publications Warehouse

McGuire, A.D.; Wirth, C.; Apps, M.; Beringer, J.; Clein, J.; Epstein, H.; Kicklighter, D.W.; Bhatti, J.; Chapin, F. S.; De Groot, B.; Efremov, D.; Eugster, W.; Fukuda, M.; Gower, T.; Hinzman, L.; Huntley, B.; Jia, G.J.; Kasischke, E.; Melillo, J.; Romanovsky, V.; Shvidenko, A.; Vaganov, E.; Walker, D.

2002-01-01

The responses of high latitude ecosystems to global change involve complex interactions among environmental variables, vegetation distribution, carbon dynamics, and water and energy exchange. These responses may have important consequences for the earth system. In this study, we evaluated how vegetation distribution, carbon stocks and turnover, and water and energy exchange are related to environmental variation spanned by the network of the IGBP high latitude transects. While the most notable feature of the high latitude transects is that they generally span temperature gradients from southern to northern latitudes, there are substantial differences in temperature among the transects. Also, along each transect temperature co-varies with precipitation and photosynthetically active radiation, which are also variable among the transects. Both climate and disturbance interact to influence latitudinal patterns of vegetation and soil carbon storage among the transects, and vegetation distribution appears to interact with climate to determine exchanges of heat and moisture in high latitudes. Despite limitations imposed by the data we assembled, the analyses in this study have taken an important step toward clarifying the complexity of interactions among environmental variables, vegetation distribution, carbon stocks and turnover, and water and energy exchange in high latitude regions. This study reveals the need to conduct coordinated global change studies in high latitudes to further elucidate how interactions among climate, disturbance, and vegetation distribution influence carbon dynamics and water and energy exchange in high latitudes.

All about Eve: Secret Sharing using Quantum Effects

NASA Technical Reports Server (NTRS)

Jackson, Deborah J.

2005-01-01

This document discusses the nature of light (including classical light and photons), encryption, quantum key distribution (QKD), light polarization and beamsplitters and their application to information communication. A quantum of light represents the smallest possible subdivision of radiant energy (light) and is called a photon. The QKD key generation sequence is outlined including the receiver broadcasting the initial signal indicating reception availability, timing pulses from the sender to provide reference for gated detection of photons, the sender generating photons through random polarization while the receiver detects photons with random polarization and communicating via data link to mutually establish random keys. The QKD network vision includes inter-SATCOM, point-to-point Gnd Fiber and SATCOM-fiber nodes. QKD offers an unconditionally secure method of exchanging encryption keys. Ongoing research will focus on how to increase the key generation rate.

Energy absorber for sodium-heated heat exchanger

DOEpatents

Essebaggers, J.

1975-12-01

A heat exchanger is described in which water-carrying tubes are heated by liquid sodium and in which the results of accidental contact between the water and the sodium caused by failure of one or more of the water tubes is minimized. An energy absorbing chamber contains a compressible gas and is connected to the body of flowing sodium by a channel so that, in the event of a sodium-water reaction, products of the reaction will partially fill the energy absorbing chamber to attenuate the rise in pressure within the heat exchanger.

Block entropy and quantum phase transition in the anisotropic Kondo necklace model

NASA Astrophysics Data System (ADS)

Mendoza-Arenas, J. J.; Franco, R.; Silva-Valencia, J.

2010-06-01

We study the von Neumann block entropy in the Kondo necklace model for different anisotropies η in the XY interaction between conduction spins using the density matrix renormalization group method. It was found that the block entropy presents a maximum for each η considered, and, comparing it with the results of the quantum criticality of the model based on the behavior of the energy gap, we observe that the maximum block entropy occurs at the quantum critical point between an antiferromagnetic and a Kondo singlet state, so this measure of entanglement is useful for giving information about where a quantum phase transition occurs in this model. We observe that the block entropy also presents a maximum at the quantum critical points that are obtained when an anisotropy Δ is included in the Kondo exchange between localized and conduction spins; when Δ diminishes for a fixed value of η, the critical point increases, favoring the antiferromagnetic phase.

Spin- and Valley-Dependent Electronic Structure in Silicene Under Periodic Potentials

NASA Astrophysics Data System (ADS)

Lu, Wei-Tao; Li, Yun-Fang; Tian, Hong-Yu

2018-03-01

We study the spin- and valley-dependent energy band and transport property of silicene under a periodic potential, where both spin and valley degeneracies are lifted. It is found that the Dirac point, miniband, band gap, anisotropic velocity, and conductance strongly depend on the spin and valley indices. The extra Dirac points appear as the voltage potential increases, the critical values of which are different for electron with different spins and valleys. Interestingly, the velocity is greatly suppressed due to the electric field and exchange field, other than the gapless graphene. It is possible to achieve an excellent collimation effect for a specific spin near a specific valley. The spin- and valley-dependent band structure can be used to adjust the transport, and perfect transmissions are observed at Dirac points. Therefore, a remarkable spin and valley polarization is achieved which can be switched effectively by the structural parameters. Importantly, the spin and valley polarizations are greatly enhanced by the disorder of the periodic potential.

Energy exchange and transition to localization in the asymmetric Fermi-Pasta-Ulam oscillatory chain

NASA Astrophysics Data System (ADS)

Smirnov, Valeri V.; Shepelev, Denis S.; Manevitch, Leonid I.

2013-01-01

A finite (periodic) FPU chain is chosen as a convenient model for investigating the energy exchange phenomenon in nonlinear oscillatory systems. As we have recently shown, this phenomenon may occur as a consequence of the resonant interaction between high-frequency nonlinear normal modes. This interaction determines both the complete energy exchange between different parts of the chain and the transition to energy localization in an excited group of particles. In the paper, we demonstrate that this mechanism can exist in realistic (asymmetric) models of atomic or molecular oscillatory chains. Also, we study the resonant interaction of conjugated nonlinear normal modes and prove a possibility of linearization of the equations of motion. The theoretical constructions developed in this paper are based on the concepts of "effective particles" and Limiting Phase Trajectories. In particular, an analytical description of energy exchange between the "effective particles" in the terms of non-smooth functions is presented. The analytical results are confirmed with numerical simulations.

76 FR 40413 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-08

... the investment bank syndicate the night before the first day of trading, to determine the LRP value... Point Value Range During the First Day of Trading of an Initial Public Offering on the Exchange July 1... for a different liquidity replenishment point (``LRP'') value range during the first day of trading of...

Short-range second order screened exchange correction to RPA correlation energies

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Short-range second order screened exchange correction to RPA correlation energies.

PubMed

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-28

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Replica Exchange with Solute Tempering: Efficiency in Large Scale Systems

PubMed Central

Huang, Xuhui; Hagen, Morten; Kim, Byungchan; Friesner, Richard A.; Zhou, Ruhong; Berne, B. J.

2009-01-01

We apply the recently developed replica exchange with solute tempering (REST) to three large solvated peptide systems: an α-helix, a β-hairpin, and a TrpCage, with these peptides defined as the “central group”. We find that our original implementation of REST is not always more efficient than the replica exchange method (REM). Specifically, we find that exchanges between folded (F) and unfolded (U) conformations with vastly different structural energies are greatly reduced by the nonappearance of the water self-interaction energy in the replica exchange acceptance probabilities. REST, however, is expected to remain useful for a large class of systems for which the energy gap between the two states is not large, such as weakly bound protein–ligand complexes. Alternatively, a shell of water molecules can be incorporated into the central group, as discussed in the original paper. PMID:17439169

Study and development of a cryogenic heat exchanger for life support systems

NASA Technical Reports Server (NTRS)

Soliman, M. M.

1973-01-01

A prototype cryogenic heat exchanger for removal of waste heat from a spacecraft environmental control life support system was developed. The heat exchanger uses the heat sink capabilities of the cryogenic propellants and, hence, can operate over all mission phases from prelaunch to orbit, to post landing, with quiescent periods during orbit. A survey of candidate warm fluids resulted in the selection of E-2, a fluorocarbon compound, because of its low freezing point and high boiling point. The final design and testing of the heat exchanger was carried out, however, using Freon-21, which is similar to E-2 except for its low boiling point. This change was motivated by the desire for cost effectiveness of the experimental program. The transient performance of the heat exchanger was demonstrated by an analog simulation of the heat sink system. Under the realistic transient heat load conditions (20 sec ramp from minimum to maximum Freon-21 inlet temperature), the control system was able to maintain the warm fluid outlet temperature within + or - 3 F. For a 20-sec ramp from 0 F to -400 F in the hydrogen inlet temperature, at maximum heat load, the warm fluid outlet temperature was maintained within + or - 7 F.

A study of accurate exchange-correlation functionals through adiabatic connection

NASA Astrophysics Data System (ADS)

Singh, Rabeet; Harbola, Manoj K.

2017-10-01

A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial generalized gradient approximation (GGA) functionals, this has culminated into the recently proposed SCAN (strongly constrained and appropriately normed) functional that satisfies several known constraints and is appropriately normed. The ultimate test for the functionals developed is the accuracy of energy calculated by employing them. In this paper, we test these exchange-correlation functionals—the GGA hybrid functionals B3LYP and PBE0 and the meta-GGA functional SCAN—from a different perspective. We study how accurately these functionals reproduce the exchange-correlation energy when electron-electron interaction is scaled as αVee with α varying between 0 and 1. Our study reveals interesting comparison between these functionals and the associated difference Tc between the interacting and the non-interacting kinetic energy for the same density.

Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

PubMed

Vikramaditya, Talapunur; Lin, Shiang-Tai

2017-06-05

Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

PubMed

Yu, Haoyu S; He, Xiao; Truhlar, Donald G

2016-03-08

Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

PubMed

Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

2014-04-05

The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom. Copyright © 2014 Wiley Periodicals, Inc.

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

PubMed

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

Seasonal variations in body composition, maximal oxygen uptake, and gas exchange threshold in cross-country skiers.

PubMed

Polat, Metin; Korkmaz Eryılmaz, Selcen; Aydoğan, Sami

2018-01-01

In order to ensure that athletes achieve their highest performance levels during competitive seasons, monitoring their long-term performance data is crucial for understanding the impact of ongoing training programs and evaluating training strategies. The present study was thus designed to investigate the variations in body composition, maximal oxygen uptake (VO 2max ), and gas exchange threshold values of cross-country skiers across training phases throughout a season. In total, 15 athletes who participate in international cross-country ski competitions voluntarily took part in this study. The athletes underwent incremental treadmill running tests at 3 different time points over a period of 1 year. The first measurements were obtained in July, during the first preparation period; the second measurements were obtained in October, during the second preparation period; and the third measurements were obtained in February, during the competition period. Body weight, body mass index (BMI), body fat (%), as well as VO 2max values and gas exchange threshold, measured using V-slope method during the incremental running tests, were assessed at all 3 time points. The collected data were analyzed using SPSS 20 package software. Significant differences between the measurements were assessed using Friedman's twoway variance analysis with a post hoc option. The athletes' body weights and BMI measurements at the third point were significantly lower compared with the results of the second measurement ( p <0.001). Moreover, the incremental running test time was significantly higher at the third measurement, compared with both the first ( p <0.05) and the second ( p <0.01) measurements. Similarly, the running speed during the test was significantly higher at the third measurement time point compared with the first measurement time point ( p <0.05). Body fat (%), time to reach the gas exchange threshold, running speed at the gas exchange threshold, VO 2max , amount of oxygen consumed at gas exchange threshold level (VO 2GET ), maximal heart rate (HR max ), and heart rate at gas exchange threshold level (HR GET ) values did not significantly differ between the measurement time points ( p >0.05). VO 2max and gas exchange threshold values recorded during the third measurements, the timing of which coincided with the competitive season of the cross-country skiers, did not significantly change, but their incremental running test time and running speed significantly increased while their body weight and BMI significantly decreased. These results indicate that the cross-country skiers developed a tolerance for high-intensity exercise and reached their highest level of athletic performance during the competitive season.

Knowledge exchange throughout the dementia care journey by Canadian rural community-based health care practitioners, persons with dementia, and their care partners: an interpretive descriptive study.

PubMed

Forbes, Dorothy A; Finkelstein, Sara; Blake, Catherine M; Gibson, Maggie; Morgan, Debra G; Markle-Reid, Maureen; Culum, Ivan; Thiessen, Emily

2012-10-01

Accessing, assessing, exchanging, and applying dementia care information can be challenging in rural communities for healthcare practitioners (HCPs), persons with dementia (PWD), and their care partners. The overall purpose of this research was to enable HCPs, care partners, and PWD to use dementia care information more effectively by examining their information needs, how these change over time, and how they access, assess, and apply the knowledge. A qualitative interpretive descriptive approach was used. A convenience sample was initially recruited through study collaborators in Southwestern Ontario, followed by purposive sampling. Nine rural dementia care networks consisting of PWD (n = 5), care partners (n = 14), and HCPs (n = 14) were recruited and 80 interviews were conducted at three time points. Transcripts were coded using Lubrosky's thematic analysis. Six stages of the dementia care journey were identified: (1) recognizing the symptoms; (2) receiving a diagnosis; (3) loss of independence; (4) initiating and using home care and respite services; (5) long-term care (LTC) placement; and (6) decisions related to end-of-life care. Rural care partners identified the need for different types of knowledge during each of these critical decision points of the dementia care journey. They accessed information from family members, friends, local organizations, and dementia internet sites. Persons with dementia tended not to identify the need for dementia care information. The HCPs accessed dementia care information from their own organization, other organizations, and internet sites. Care partners and HCPs assessed the trustworthiness of the information based on whether the source was a well-known agency or their own organization. Barriers to knowledge exchange included: lack of rural community-based services for dementia care; care partners reluctant to seek help and had limited energy; and lack of integration of dementia-related services and supports. Facilitators of knowledge exchange included: rural care partners with healthcare experience who were actively seeking information; development of trusting relationships between HCPs, care partners, and PWD; and formal mechanisms for exchanging information within and across rural community-based organizations. This research illustrates the stages of the dementia care journey, and the types of information typically needed, accessed, assessed, and applied at each stage. Healthcare practitioners can use these findings to support rural care partners in navigating their dementia care journey. Support is needed as care partners often do not have the time, energy, skills, or knowledge to seek out dementia care information independently. In addition, PWD typically do not recognize the need for this knowledge, leaving care partners potentially isolated in this journey. Developing formal linkages within and across rural organizations will facilitate knowledge exchange and the delivery of cost-effective, quality dementia care. However, additional rural community-based resources are urgently needed to implement these recommendations. This may require a redistribution of resources from acute care to rural community care.

78 FR 3489 - Self-Regulatory Organizations; BATS Exchange, Inc.; Order Granting Approval of Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-16

... on a component by component basis, rather than by sector. Energy components can now be held in long... previously approved, all sectors other than energy could go long and short. Components are set to their..., ``Futures Exchanges''). Previously, the Index and the DCFI were designed such that the energy components...

Direct mapping between exchange potentials of Hartree-Fock and Kohn-Sham schemes as origin of orbital proximity

NASA Astrophysics Data System (ADS)

Cinal, M.

2010-01-01

It is found that for closed-l-shell atoms, the exact local exchange potential vx(r) calculated in the exchange-only Kohn-Sham (KS) scheme of the density functional theory (DFT) is very well represented within the region of every atomic shell by each of the suitably shifted potentials obtained with the nonlocal Fock exchange operator for the individual Hartree-Fock (HF) orbitals belonging to this shell. This newly revealed property is not related to the well-known steplike shell structure in the response part of vx(r), but it results from specific relations satisfied by the HF orbital exchange potentials. These relations explain the outstanding proximity of the occupied HF and exchange-only KS orbitals as well as the high quality of the Krieger-Li-Iafrate and localized HF (or, equivalently, common-energy-denominator) approximations to the DFT exchange potential vx(r). Another highly accurate representation of vx(r) is given by the continuous piecewise function built of shell-specific exchange potentials, each defined as the weighted average of the shifted orbital exchange potentials corresponding to a given shell. The constant shifts added to the HF orbital exchange potentials, to map them onto vx(r), are nearly equal to the differences between the energies of the corresponding KS and HF orbitals. It is discussed why these differences are positive and grow when the respective orbital energies become lower for inner orbitals.

Exchange and relaxation effects in low-energy radiationless transitions

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Aoyagi, M.; Mark, H.

1978-01-01

The effect on low-energy atomic inner-shell Coster-Kronig and super Coster-Kronig transitions that is produced by relaxation and by exchange between the continuum electron and bound electrons was examined and illustrated by specific calculations for transitions that deexcite the 3p vacancy state of Zn. Taking exchange and relaxation into account is found to reduce, but not to eliminate, the discrepancies between theoretical rates and measurements.

Industrial waste exchange: a mechanism for saving energy and money

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

Gaines, L.L.

1983-01-01

Although considerable savings of both energy and money are possible through waste exchange, several major impediments limit the number of actual exchanges that take place. These impediments include the lack of economical separation technology, the small quantities of material available at each site, restrictive or uncertain regulation, and lack of knowledge on the part of potential waste users. None of these barriers is insurmountable if appropriate action is taken.

Feasibility of Renewable Energy Technology at the Afghanistan National Security University: A Site-Specific Study Focused on Potential Renewable Energy Technologies in Northwest Kabul, Afghanistan

DTIC Science & Technology

2011-04-26

70% H2, O2 Proton exchange membrane fuel cell ( PEMFC ) Proton exchange membrane Rm temp to 80 °C 40–60% H2, O2, Air Direct methanol fuel cell...Cell PEMFC Proton Exchange Membrane Fuel Cell PV Photovoltaic SHGC Solar Heat Gain Coefficient SIR savings to investment ratio SOFC Solid Oxide

CLOSED-LOOP TREATMENT OF ELECTROLYTIC AND ELECTROLESS NICKEL RINSE WATER BY POINT-OF-USE ION EXCHANGE: A CASE STUDY.

EPA Science Inventory

Closed-Loop Treatment of Electrolytic and Electroless Nickel Rinse Water by Point-Of-Use Ion Exchange: A Case Study.

Dave Szlag1, Joe Leonhardt2, Albert Foster1, Mike Goss1 and Paul Bolger1.
1 U.S. EPA, National Risk Management Research Laboratory, 26 W. M. L. King D...

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

DOE PAGES

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; ...

2014-10-22

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Energy exchange analysis in droplet dynamics via the Navier-Stokes-Cahn-Hilliard model

NASA Astrophysics Data System (ADS)

Espath, L. F. R.; Sarmiento, A. F.; Vignal, P.; Varga, B. O. N.; Cortes, A. M. A.; Dalcin, L.; Calo, V. M.

2016-06-01

We develop the energy budget equation of the coupled Navier-Stokes-Cahn-Hilliard (NSCH) system. We use the NSCH equations to model the dynamics of liquid droplets in a liquid continuum. Buoyancy effects are accounted for through the Boussinesq assumption. We physically interpret each quantity involved in the energy exchange to further insight into the model. Highly resolved simulations involving density-driven flows and merging of droplets allow us to analyze these energy budgets. In particular, we focus on the energy exchanges when droplets merge, and describe flow features relevant to this phenomenon. By comparing our numerical simulations to analytical predictions and experimental results available in the literature, we conclude that modeling droplet dynamics within the framework of NSCH equations is a sensible approach worth further research.

Morphology Controls on Calcite Recrystallization.

PubMed

Heberling, Frank; Paulig, Leonie; Nie, Zhe; Schild, Dieter; Finck, Nicolas

2016-11-01

Environmental scientists and geoscientists working in different fields regard the reactivity of calcite and corresponding changes in its trace elemental- or isotopic composition from diametrically opposed points of view. As one extreme, calcite based environmental remediation strategies rely on the fast recrystallization of calcite and the concurrent uptake and immobilization of pollutants. Paleo-ecological investigations denote the other extreme, and rely on the invariability of calcite composition over geological periods of time. We use long-term radiotracer experiments to quantify recrystallization rates of seven types of calcite powder with diverse morphology and particle size distribution. On the one hand our results demonstrate the long-term metastability of calcite with equilibrated crystal surfaces even at isotopic dis-equilibrium. On the other hand, we document the extremely high reactivity and interfacial free energy of freshly ground, rough calcite. Our results indicate that bulk calcite recrystallization is an interfacial free energy driven Ostwald-ripening process, in which particle roughness effects dominate over the effect of crystal habitus and particle size. We confirm that the dynamic equilibrium exchange of crystal constituents between kink sites involves an activation barrier of about 25 kJ/mol. At room temperature the equilibrium exchange is limited to a near surface region and proceeds at a rate of (3.6 ± 1.4)·10 -13 mol/(m 2 ·s).

Photoexcitation and ionization in carbon dioxide - Theoretical studies in the separated-channel static-exchange approximation

NASA Technical Reports Server (NTRS)

Padial, N.; Csanak, G.; Mckoy, B. V.; Langhoff, P. W.

1981-01-01

Vertical-electronic static-exchange photoexcitation and ionization cross sections are reported which provide a first approximation to the complete dipole spectrum of CO2. Separated-channel static-exchange calculations of vertical-electronic transition energies and oscillator strengths, and Stieltjes-Chebyshev moment methods were used in the development. Detailed comparisons were made of the static-exchange excitation and ionization spectra with photoabsorption, electron-impact excitation, and quantum-defect estimates of discrete transition energies and intensities, and with partial-channel photoionization cross sections obtained from fluorescence measurements and from tunable-source and (e, 2e) photoelectron spectroscopy. Results show that the separate-channel static-exchange approximation is generally satisfactory in CO2.

Origin of the spin Seebeck effect in compensated ferrimagnets

PubMed Central

Geprägs, Stephan; Kehlberger, Andreas; Coletta, Francesco Della; Qiu, Zhiyong; Guo, Er-Jia; Schulz, Tomek; Mix, Christian; Meyer, Sibylle; Kamra, Akashdeep; Althammer, Matthias; Huebl, Hans; Jakob, Gerhard; Ohnuma, Yuichi; Adachi, Hiroto; Barker, Joseph; Maekawa, Sadamichi; Bauer, Gerrit E. W.; Saitoh, Eiji; Gross, Rudolf; Goennenwein, Sebastian T. B.; Kläui, Mathias

2016-01-01

Magnons are the elementary excitations of a magnetically ordered system. In ferromagnets, only a single band of low-energy magnons needs to be considered, but in ferrimagnets the situation is more complex owing to different magnetic sublattices involved. In this case, low lying optical modes exist that can affect the dynamical response. Here we show that the spin Seebeck effect (SSE) is sensitive to the complexities of the magnon spectrum. The SSE is caused by thermally excited spin dynamics that are converted to a voltage by the inverse spin Hall effect at the interface to a heavy metal contact. By investigating the temperature dependence of the SSE in the ferrimagnet gadolinium iron garnet, with a magnetic compensation point near room temperature, we demonstrate that higher-energy exchange magnons play a key role in the SSE. PMID:26842873

Interdependence and the world energy picture. [Arab nations and West

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

Ghobash, S.A.

1976-01-01

The Arab perspective of the current energy situation is discussed, during which Mr. Ghobash points out that a truly interdependent relationship exists between the U.S. and the Arab world and that all countries need to learn to exchange their resources cooperatively. The Arab world has 60 percent of the world's current oil exports, but it needs Western manpower and technical assistance for economic development. The United Arab Emirates needs to transform its economy and raise its standard of living, each of which requires exporting a substantial amount of its depletable oil resources. The lifespan of these resources is estimated atmore » 30 to 50 years. But the country is investing income from these oil resources to diversify its narrowly based economic structures so that future generations will have a higher standard of living. (MCW)« less

Charge exchange system

DOEpatents

Anderson, Oscar A.

1978-01-01

An improved charge exchange system for substantially reducing pumping requirements of excess gas in a controlled thermonuclear reactor high energy neutral beam injector. The charge exchange system utilizes a jet-type blanket which acts simultaneously as the charge exchange medium and as a shield for reflecting excess gas.

On optimizing the treatment of exchange perturbations.

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Chipman, D. M.

1972-01-01

Most theories of exchange perturbations would give the exact energy and wave function if carried out to an infinite order. However, the different methods give different values for the second-order energy, and different values for E(1), the expectation value of the Hamiltonian corresponding to the zeroth- plus first-order wave function. In the presented paper, it is shown that the zeroth- plus first-order wave function obtained by optimizing the basic equation which is used in most exchange perturbation treatments is the exact wave function for the perturbation system and E(1) is the exact energy.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Improved correlation corrections to the local-spin-density approximation

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

Painter, G.S.

1981-10-15

The accurate correlation energies for the para- and ferromagnetic states of the electron liquid calculated by Ceperley and Alder were recently used by Vosko, Wilk, and Nusair to produce a new correlation-energy density of increased accuracy and proper limiting behavior in the metallic density regime (r/sub s/< or =6). In the present work, the correlation potential in the local-spin-density approximation (LSDA) is derived from the correlation-energy-density representation of Vosko et al. Characteristics of the new exchange-correlation model are compared with those of the LSDA model of Gunnarsson and Lundqvist. Specific comparison is made between these models and exact results inmore » the treatment of atomic and molecular hydrogen. Since the new treatment of correlation primarily affects the region of small r/sub s/, which is exchange dominated, correlation corrections are small compared with errors in the exchange energy. Thus, in light atoms the improved correlation model leads to a reduced cancellation of error between exchange and correlation energies, emphasizing the necessity for improved exchange treatment. For more homogeneous systems, the model should offer real improvement. The present results obtained with precise treatment of correlation within the prescription of Vosko et al. serve to define the present limitations of the LSDA and indicate the importance of nonlocal corrections, particularly for atoms.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

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

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Design and cost of near-term OTEC (Ocean Thermal Energy Conversion) plants for the production of desalinated water and electric power

NASA Astrophysics Data System (ADS)

Rabas, T.; Panchal, C. B.; Genens, L.

There currently is an increasing need for both potable water and power for many islands in the Pacific and Caribbean. The Ocean Thermal Energy Conversion (OTEC) technology fills these needs and is a viable option because of the unlimited supply of ocean thermal energy for the production of both desalinated water and electricity. The OTEC plant design must be flexible to meet the product-mix demands that can be very different from site to site. Different OTEC plants are described that can supply various mixes of desalinated water and vapor; the extremes being either all water and no power or no water and all power. The economics for these plants are also presented. The same flow rates and pipe sizes for both the warm and cold seawater streams are used for different plant designs. The OTEC plant designs are characterized as near-term because no major technical issues need to be resolved or demonstrated. The plant concepts are based on DOE-sponsored experiments dealing with power systems, advanced heat exchanger designs, corrosion and fouling of heat exchange surfaces, and flash evaporation and moisture removal from the vapor using multiple spouts. In addition, the mature multistage flash evaporator technology is incorporated into the plant designs where appropriate. For the supply and discharge warm and cold uncertainties do exist because the required pipe sizes are larger than the maximum currently deployed; 40 inch high density polyethylene pipe at Keahole Point in Hawaii.

Calculating constants of the rates of the reactions of excitation, ionization, and atomic exchange: A model of a shock oscillator with a change of the Hamiltonian of the system

NASA Astrophysics Data System (ADS)

Tsyganov, D. L.

2017-11-01

A new model for calculating the rates of reactions of excitation, ionization, and atomic exchange is proposed. Diatomic molecule AB is an unstructured particle M upon the exchange of elastic-vibrational (VT) energy, i.e., a model of a shock forceful oscillator with a change in Hamiltonian (SFOH). The SFOH model is based on the quantum theory of strong perturbations. The SFOH model allows generalization in simulating the rates of the reactions of excitation, ionization, and atomic exchange in the vibrational-vibrational (VV) energy exchange of diatomic molecules, and the exchange of VV- and VT-energy of polyatomic molecules. The rate constants of the excitation of metastables A 3Σ u +, B 3Π g , W 3Δ u , B'3Σ u -, a'3Σ u -, and the ionization of a nitrogen molecules from ground state X2Σ g + upon a collision with a heavy structureless particle (a nitrogen molecule), are found as examples.

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

PubMed

Lao, Ka Un; Herbert, John M

2012-03-22

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading to one-dimensional potential curves that become attractive rather than repulsive at short intermolecular separations. A scaling equation for (E(exch-ind)((30))), based on an exact formula for the first-order exchange correction, is introduced to approximate exchange effects beyond the SEA, and qualitatively correct potential energy curves that include third-order induction are thereby obtained. For induction-dominated systems, our results indicate that a "hybrid" SAPT approach, in which a dimer Hartree-Fock calculation is performed in order to obtain a correction for higher-order induction, is necessary not only to obtain quantitative binding energies but also to obtain qualitatively correct potential energy surfaces. These results underscore the need to develop higher-order exchange-induction formulas that go beyond the SEA. © 2012 American Chemical Society

Elastic scattering of low-energy electrons by nitromethane

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

Lopes, A. R.; D'A Sanchez, S.; Bettega, M. H. F.

2011-06-15

In this work, we present integral, differential, and momentum transfer cross sections for elastic scattering of low-energy electrons by nitromethane, for energies up to 10 eV. We calculated the cross sections using the Schwinger multichannel method with pseudopotentials, in the static-exchange and in the static-exchange plus polarization approximations. The computed integral cross sections show a {pi}* shape resonance at 0.70 eV in the static-exchange-polarization approximation, which is in reasonable agreement with experimental data. We also found a {sigma}* shape resonance at 4.8 eV in the static-exchange-polarization approximation, which has not been previously characterized by the experiment. We also discuss howmore » these resonances may play a role in the dissociation process of this molecule.« less

Pion exchange at high energies

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

Jones, L.M.

1980-07-01

The state of Regge pion exchange calculations for high-energy reactions is reviewed. Experimental evidence is summarized to show that (i) the pion trajectory has a slope similar to that of other trajectories; (ii) the pion exchange contribution can dominate contributions of higher trajectories up to quite a large energy; (iii) many two-body cross sections with large pion contributions can be fit only by models which allow for kinematical conspiracy at t=0. The theory of kinematic conspiracy is reviewed for two-body amplitudes, and calculations of the conspiring pion--Pomeron cut discussed. The author then summarizes recent work on pion exchange in Reggeizedmore » Deck models for multiparticle final states, with emphasis on the predictions of various models (with and without resonances) for phases of the partial wave amplitudes.« less

Full On-Device Stay Points Detection in Smartphones for Location-Based Mobile Applications.

PubMed

Pérez-Torres, Rafael; Torres-Huitzil, César; Galeana-Zapién, Hiram

2016-10-13

The tracking of frequently visited places, also known as stay points, is a critical feature in location-aware mobile applications as a way to adapt the information and services provided to smartphones users according to their moving patterns. Location based applications usually employ the GPS receiver along with Wi-Fi hot-spots and cellular cell tower mechanisms for estimating user location. Typically, fine-grained GPS location data are collected by the smartphone and transferred to dedicated servers for trajectory analysis and stay points detection. Such Mobile Cloud Computing approach has been successfully employed for extending smartphone's battery lifetime by exchanging computation costs, assuming that on-device stay points detection is prohibitive. In this article, we propose and validate the feasibility of having an alternative event-driven mechanism for stay points detection that is executed fully on-device, and that provides higher energy savings by avoiding communication costs. Our solution is encapsulated in a sensing middleware for Android smartphones, where a stream of GPS location updates is collected in the background, supporting duty cycling schemes, and incrementally analyzed following an event-driven paradigm for stay points detection. To evaluate the performance of the proposed middleware, real world experiments were conducted under different stress levels, validating its power efficiency when compared against a Mobile Cloud Computing oriented solution.

Analysis of the control structures for an integrated ethanol processor for proton exchange membrane fuel cell systems

NASA Astrophysics Data System (ADS)

Biset, S.; Nieto Deglioumini, L.; Basualdo, M.; Garcia, V. M.; Serra, M.

The aim of this work is to investigate which would be a good preliminary plantwide control structure for the process of Hydrogen production from bioethanol to be used in a proton exchange membrane (PEM) accounting only steady-state information. The objective is to keep the process under optimal operation point, that is doing energy integration to achieve the maximum efficiency. Ethanol, produced from renewable feedstocks, feeds a fuel processor investigated for steam reforming, followed by high- and low-temperature shift reactors and preferential oxidation, which are coupled to a polymeric fuel cell. Applying steady-state simulation techniques and using thermodynamic models the performance of the complete system with two different control structures have been evaluated for the most typical perturbations. A sensitivity analysis for the key process variables together with the rigorous operability requirements for the fuel cell are taking into account for defining acceptable plantwide control structure. This is the first work showing an alternative control structure applied to this kind of process.

Production of High Energy Ions Near an Ion Thruster Discharge Hollow Cathode

NASA Technical Reports Server (NTRS)

Katz, Ira; Mikellides, I. G.; Goebel, D. M.; Jameson, K. K.; Wirz, R.; Polk, James E.

2006-01-01

Several researchers have measured ions leaving ion thruster discharge chambers with energies far greater than measured discharge chamber potentials. Presented in this paper is a new mechanism for the generation of high energy ions and a comparison with measured ion spectra. The source of high energy ions has been a puzzle because they not only have energies in excess of measured steady state potentials, but as reported by Goebel et. al. [1], their flux is independent of the amplitude of time dependent plasma fluctuations. The mechanism relies on the charge exchange neutralization of xenon ions accelerated radially into the potential trough in front of the discharge cathode. Previous researchers [2] have identified the importance of charge exchange in this region as a mechanism for protecting discharge cathode surfaces from ion bombardment. This paper is the first to identify how charge exchange in this region can lead to ion energy enhancement.

Improvement of Energy Efficiency and Environmental Safety of Thermal Energy Through the Implementation of Contact Energy Exchange Processes

NASA Astrophysics Data System (ADS)

Varlamov, Gennadii Borysovich; Romanova, Kateryna Alexandrovna; Nazarova, Iryna; Daschenko, Olga; Kapustiansky, Andry

2017-12-01

Energy efficiency improvement and ecological safety of heat power plants are urgent problems, which require scientifically grounded approaches and solutions. These problems can be solved partly within the presented heat-and-power cycles by including contact energy exchange equipment in the circuits of existing installations. A significant positive effect is obtained in the contact energy exchange installations, such as gas-steam installation `Aquarius' and the contact hydrogen heat generator that also can use hydrogen as a fuel. In these plants, the efficiency increases approximately by 10-12% in comparison with traditional installations, and the concentration of toxic substances, such as nitrogen oxides and carbon monoxide in flue gas can be reduced to 30 mg/m3 and to 5 mg/m3, respectively. Moreover, the plants additionally `generate' the clean water, which can be used for technical purposes.

Design and Implementation of Geothermal Energy Systems at West Chester University

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

Lewis, James

West Chester University has launched a comprehensive transformation of its campus heating and cooling systems from traditional fossil fuels to geothermal. This change will significantly decrease the institution's carbon footprint and serve as a national model for green campus efforts. The institution has designed a phased series of projects to build a district geo-exchange system with shared well fields, central pumping station and distribution piping to provide the geo-exchange water to campus buildings as their internal building HVAC systems are changed to be able to use the geo-exchange water. This project addresses the US Department of Energy Office of Energymore » Efficiency and Renewable Energy (EERE) goal to invest in clean energy technologies that strengthen the economy, protect the environment, and reduce dependence on foreign oil. In addition, this project advances EERE's efforts to establish geothermal energy as an economically competitive contributor to the US energy supply.« less

Scalable free energy calculation of proteins via multiscale essential sampling

NASA Astrophysics Data System (ADS)

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2010-12-01

A multiscale simulation method, "multiscale essential sampling (MSES)," is proposed for calculating free energy surface of proteins in a sizable dimensional space with good scalability. In MSES, the configurational sampling of a full-dimensional model is enhanced by coupling with the accelerated dynamics of the essential degrees of freedom. Applying the Hamiltonian exchange method to MSES can remove the biasing potential from the coupling term, deriving the free energy surface of the essential degrees of freedom. The form of the coupling term ensures good scalability in the Hamiltonian exchange. As a test application, the free energy surface of the folding process of a miniprotein, chignolin, was calculated in the continuum solvent model. Results agreed with the free energy surface derived from the multicanonical simulation. Significantly improved scalability with the MSES method was clearly shown in the free energy calculation of chignolin in explicit solvent, which was achieved without increasing the number of replicas in the Hamiltonian exchange.

Geothermal Energy Retrofit

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

Bachman, Gary

The Cleary University Geothermal Energy Retrofit project involved: 1. A thermal conductivity test; 2. Assessment of alternative horizontal and vertical ground heat exchanger options; 3. System design; 4. Asphalt was stripped from adjacent parking areas and a vertical geothermal ground heat exchanger system installed; 5. the ground heat exchanger was connected to building; 6. a system including 18 heat pumps, control systems, a manifold and pumps, piping for fluid transfer and ductwork for conditioned air were installed throughout the building.

Glauber exchange amplitudes. [electron scattering from H atoms

NASA Technical Reports Server (NTRS)

Madan, R. N.

1975-01-01

The extrapolation method of Ochkur, valid for intermediate energies (about 50 eV), is applied to the exchange form of the Glauber amplitudes. In the case of elastic scattering of electrons from hydrogen atoms at 54.4 Ev the 'post' and 'prior' forms of the exchange amplitude are equivalent, whereas for the case of inelastic scattering there is a minute discrepancy between the two forms of the amplitude. The results are compared with the close-coupling calculation. The investigation is expected to be useful for optically forbidden exchange-allowed transitions due to electron impact at intermediate energies.

Energy Exchange NASA Opening Plenary

NASA Technical Reports Server (NTRS)

Marrs, Rick

2017-01-01

Rick Marrs, Deputy Assistant Administrator Office of Strategic Infrastructure NASA Headquarters will be speaking during the 2017 Energy Exchange opening plenary. His presentation showcases the NASA mission, sustainability at NASA, NASA's strategic Sustainability Performance Plan, Existing PV Partnerships, and NASA funded Solar Initiatives at KSC.

Systematics of heavy-ion charge-exchange straggling

NASA Astrophysics Data System (ADS)

Sigmund, P.; Schinner, A.

2016-10-01

The dependence of heavy-ion charge-exchange straggling on the beam energy has been studied theoretically for several ion-target combinations. Our previous work addressed ions up to krypton, while the present study focuses on heavier ions, especially uranium. Particular attention has been paid to a multiple-peak structure which has been predicted theoretically in our previous work. For high-Z1 and high-Z2 systems, exemplified by U in Au, we identify three maxima in the energy dependence of charge-exchange straggling, while the overall magnitude is comparable with that of collisional straggling. Conversely, for U in C, charge-exchange straggling dominates, but only two peaks lie in the energy range where we presently are able to produce credible predictions. For U-Al we find good agreement with experiment in the energy range around the high-energy maximum. The position of the high-energy peak - which is related to processes in the projectile K shell - is found to scale as Z12, in contrast to the semi-empirical Z13/2 dependence proposed by Yang et al. Measurements for heavy ions in heavy targets are suggested in order to reconcile a major discrepancy between the present calculations and the frequently-used formula by Yang et al.

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

Mathur, Anoop

A key technological issue facing the success of future Concentrating Solar Thermal Power (CSP) plants is creating an economical Thermal Energy Storage (TES) system. Current TES systems use either sensible heat in fluids such as oil, or molten salts, or use thermal stratification in a dual-media consisting of a solid and a heat-transfer fluid. However, utilizing the heat of fusion in inorganic molten salt mixtures in addition to sensible heat , as in a Phase change material (PCM)-based TES, can significantly increase the energy density of storage requiring less salt and smaller containers. A major issue that is preventing themore » commercial use of PCM-based TES is that it is difficult to discharge the latent heat stored in the PCM melt. This is because when heat is extracted, the melt solidifies onto the heat exchanger surface decreasing the heat transfer. Even a few millimeters of thickness of solid material on heat transfer surface results in a large drop in heat transfer due to the low thermal conductivity of solid PCM. Thus, to maintain the desired heat rate, the heat exchange area must be large which increases cost. This project demonstrated that the heat transfer coefficient can be increase ten-fold by using forced convection by pumping a hyper-eutectic salt mixture over specially coated heat exchanger tubes. However,only 15% of the latent heat is used against a goal of 40% resulting in a projected cost savings of only 17% against a goal of 30%. Based on the failure mode effect analysis and experience with pumping salt at near freezing point significant care must be used during operation which can increase the operating costs. Therefore, we conclude the savings are marginal to justify using this concept for PCM-TES over a two-tank TES. The report documents the specialty coatings, the composition and morphology of hypereutectic salt mixtures and the results from the experiment conducted with the active heat exchanger along with the lessons learnt during experimentation.« less

Modified relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons

PubMed Central

Dunkelberger, A. D.; Spann, B. T.; Fears, K. P.; Simpkins, B. S.; Owrutsky, J. C.

2016-01-01

Coupling vibrational transitions to resonant optical modes creates vibrational polaritons shifted from the uncoupled molecular resonances and provides a convenient way to modify the energetics of molecular vibrations. This approach is a viable method to explore controlling chemical reactivity. In this work, we report pump–probe infrared spectroscopy of the cavity-coupled C–O stretching band of W(CO)6 and the direct measurement of the lifetime of a vibration-cavity polariton. The upper polariton relaxes 10 times more quickly than the uncoupled vibrational mode. Tuning the polariton energy changes the polariton transient spectra and relaxation times. We also observe quantum beats, so-called vacuum Rabi oscillations, between the upper and lower vibration-cavity polaritons. In addition to establishing that coupling to an optical cavity modifies the energy-transfer dynamics of the coupled molecules, this work points out the possibility of systematic and predictive modification of the excited-state kinetics of vibration-cavity polariton systems. PMID:27874010

Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S = 1 quantum antiferromagnet [Combining micro- and macroscopic probes to untangle single-ion and spatial exchange anisotropies in a S = 1 quantum antiferromagnet

DOE PAGES

Brambleby, Jamie; Manson, Jamie L.; Goddard, Paul A.; ...

2017-04-20

The magnetic ground state of the quasi-one-dimensional spin-1 antiferromagnetic chain is sensitive to the relative sizes of the single-ion anisotropy (D) and the intrachain (J) and interchain (J') exchange interactions. The ratios D/J and J' /J dictate the material's placement in one of three competing phases: a Haldane gapped phase, a quantum paramagnet, and an XY-ordered state, with a quantum critical point at their junction. We have identified [Ni(HF 2)(pyz) 2] SbF 6, where pyz = pyrazine, as a rare candidate in which this behavior can be explored in detail. Combining neutron scattering (elastic and inelastic) in applied magnetic fieldsmore » of up to 10 tesla and magnetization measurements in fields of up to 60 tesla with numerical modeling of experimental observables, we are able to obtain accurate values of all of the parameters of the Hamiltonian [D = 13.3(1) K, J = 10.4(3) K, and J' = 1.4(2) K], despite the polycrystalline nature of the sample. Density-functional theory calculations result in similar couplings (J = 9.2 K, J' = 1.8 K) and predict that the majority of the total spin population resides on the Ni(II) ion, while the remaining spin density is delocalized over both ligand types. Finally, the general procedures outlined in this paper permit phase boundaries and quantum-critical points to be explored in anisotropic systems for which single crystals are as yet unavailable.« less

Upper-limit charge exchange cross sections for mercury (plus) on molybdenum and cesium (plus) on aluminum

NASA Technical Reports Server (NTRS)

Dugan, J. V., Jr.

1972-01-01

Upper-limit charge exchange cross sections are calculated for Hg(+) on Mo and Cs(+) on Al. The cross sections are calculated from the polarization interaction at low ion energies (1 to 500 eV) and by assuming favorable curve crossings with a hard-core reaction radius at higher energies (500 eV to 10 keV). The cross sections for Hg(+) on Mo becomes greater than corresponding Hg Hg(+) resonance values at ion energies below 2 eV, whereas the Cs(+) Al values remain considerably lower than the Cs(+)Cs resonance value at all ion energies. It is also shown that charge exchange of slow Hg(+) with Mo may be important for spacecraft with electron bombardment thrusters.

CONTRIBUTIONS OF CHEMICAL AND DIFFUSIVE EXCHANGE TO T1ρ DISPERSION

PubMed Central

Cobb, Jared Guthrie; Xie, Jingping; Gore, John C.

2012-01-01

Variations in local magnetic susceptibility may induce magnetic field gradients that affect the signals acquired for MR imaging. Under appropriate diffusion conditions, such fields produce effects similar to slow chemical exchange. These effects may also be found in combination with other chemical exchange processes at multiple time scales. We investigate these effects with simulations and measurements to determine their contributions to rotating frame (R1ρ) relaxation in model systems. Simulations of diffusive and chemical exchange effects on R1ρ dispersion were performed using the Bloch equations. Additionally, R1ρ dispersion was measured in suspensions of Sephadex and latex beads with varying spin locking fields at 9.4T. A novel analysis method was used to iteratively fit for apparent chemical and diffusive exchange rates with a model by Chopra et al. Single- and double-inflection points in R1ρ dispersion profiles were observed, respectively, in simulations of slow diffusive exchange alone and when combined with rapid chemical exchange. These simulations were consistent with measurements of R1ρ in latex bead suspensions and small-diameter Sephadex beads that showed single- and double-inflection points, respectively. These observations, along with measurements following changes in temperature and pH, are consistent with the combined effects of slow diffusion and rapid −OH exchange processes. PMID:22791589

Numerical simulation of magnetic interactions in polycrystalline YFeO 3

NASA Astrophysics Data System (ADS)

Lima, E.; Martins, T. B.; Rechenberg, H. R.; Goya, G. F.; Cavelius, C.; Rapalaviciute, R.; Hao, S.; Mathur, S.

The magnetic behavior of polycrystalline yttrium orthoferrite was studied from the experimental and theoretical points of view. Magnetization measurements up to 170 kOe were carried out on a single-phase YFeO 3 sample synthesized from heterobimetallic alkoxides. The complex interplay between weak-ferromagnetic and antiferromagnetic interactions, observed in the experimental M( H) curves, was successfully simulated by locally minimizing the magnetic energy of two interacting Fe sublattices. The resulting values of exchange field ( HE=5590 kOe), anisotropy field ( HA=0.5 kOe) and Dzyaloshinsky-Moriya antisymmetric field ( HD=149 kOe) are in good agreement with previous reports on this system.

Maisotsenko cycle applications for multistage compressors cooling

NASA Astrophysics Data System (ADS)

Levchenko, D.; Yurko, I.; Artyukhov, A.; Baga, V.

2017-08-01

The present study provides the overview of Maisotsenko Cycle (M-Cycle) applications for gas cooling in compressor systems. Various schemes of gas cooling systems are considered regarding to their thermal efficiency and cooling capacity. Preliminary calculation of M-cycle HMX has been conducted. It is found that M-cycle HMX scheme allows to brake the limit of the ambient wet bulb temperature for evaporative cooling. It has demonstrated that a compact integrated heat and moisture exchange process can cool product fluid to the level below the ambient wet bulb temperature, even to the level of dew point temperature of the incoming air with substantially lower water and energy consumption requirements.

Analytical Description of the H/D Exchange Kinetic of Macromolecule.

PubMed

Kostyukevich, Yury; Kononikhin, Alexey; Popov, Igor; Nikolaev, Eugene

2018-04-17

We present the accurate analytical solution obtained for the system of rate equations describing the isotope exchange process for molecules containing an arbitrary number of equivalent labile atoms. The exact solution was obtained using Mathematica 7.0 software, and this solution has the form of the time-dependent Gaussian distribution. For the case when forward exchange considerably overlaps the back exchange, it is possible to estimate the activation energy of the reaction by obtaining a temperature dependence of the reaction degree. Using a previously developed approach for performing H/D exchange directly in the ESI source, we have estimated the activation energies for ions with different functional groups and they were found to be in a range 0.04-0.3 eV. Since the value of the activation energy depends on the type of functional group, the developed approach can have potential analytical applications for determining types of functional groups in complex mixtures, such as petroleum, humic substances, bio-oil, and so on.

78 FR 34687 - Self-Regulatory Organizations; NYSE MKT LLC; Notice of Filing and Immediate Effectiveness of...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-10

... To Amend Rule 1000-- Equities To Revise the Manner by Which the Exchange Will Phase Out the... Exchange will phase out the functionality associated with liquidity replenishment points (``LRPs'') in... Exchange filed to amend Rule 1000--Equities to provide that it would phase out the functionality associated...

40 CFR 90.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CFV sample probes and/or a heat exchanger or electronic flow compensation. Figure... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 91.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Pump—Constant Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CVS sample probes and/or a heat exchanger or electronic flow... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 91.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Pump—Constant Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CVS sample probes and/or a heat exchanger or electronic flow... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 90.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CFV sample probes and/or a heat exchanger or electronic flow compensation. Figure... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 91.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Pump—Constant Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CVS sample probes and/or a heat exchanger or electronic flow... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

40 CFR 90.421 - Dilute gaseous exhaust sampling and analytical system description.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Volume Sampler (PDP-CVS) system with a heat exchanger, or a Critical Flow Venturi—Constant Volume Sampler (CFV-CVS) system with CFV sample probes and/or a heat exchanger or electronic flow compensation. Figure... sampling point. (ii) For the CFV-CVS, either a heat exchanger or electronic flow compensation is required...

A Financial Review of the Navy Exchange Program: 1973 to 1978.

DTIC Science & Technology

1980-03-01

tribution being made by Navy exchanges and commissary stores to the economic well-being of Navy personnel and their families. 4. Navy Exchange and...statistics indicate that the NEX sales growth during this period was only one third of that of the total retail indsutry ,71 which may amplify the point

Estimating the potential for industrial waste heat reutilization in urban district energy systems: method development and implementation in two Chinese provinces

NASA Astrophysics Data System (ADS)

Tong, Kangkang; Fang, Andrew; Yu, Huajun; Li, Yang; Shi, Lei; Wang, Yangjun; Wang, Shuxiao; Ramaswami, Anu

2017-12-01

Utilizing low-grade waste heat from industries to heat and cool homes and businesses through fourth generation district energy systems (DES) is a novel strategy to reduce energy use. This paper develops a generalizable methodology to estimate the energy saving potential for heating/cooling in 20 cities in two Chinese provinces, representing cold winter and hot summer regions respectively. We also conduct a life-cycle analysis of the new infrastructure required for energy exchange in DES. Results show that heating and cooling energy use reduction from this waste heat exchange strategy varies widely based on the mix of industrial, residential and commercial activities, and climate conditions in cities. Low-grade heat is found to be the dominant component of waste heat released by industries, which can be reused for both district heating and cooling in fourth generation DES, yielding energy use reductions from 12%-91% (average of 58%) for heating and 24%-100% (average of 73%) for cooling energy use in the different cities based on annual exchange potential. Incorporating seasonality and multiple energy exchange pathways resulted in energy savings reductions from 0%-87%. The life-cycle impact of added infrastructure was small (<3% for heating) and 1.9% ~ 6.5% (cooling) of the carbon emissions from fuel use in current heating or cooling systems, indicating net carbon savings. This generalizable approach to delineate waste heat potential can help determine suitable cities for the widespread application of industrial waste heat re-utilization.

76 FR 10353 - Locational Exchanges of Wholesale Electric Power

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-24

... Exchanges of Wholesale Electric Power AGENCY: Federal Energy Regulatory Commission. ACTION: Notice of... Commission in providing guidance as to the circumstances under which locational exchanges of electric power... exchanges of electric power should be permitted generically or considered by the Commission on a case-by...

Efficiency improvement of an all-vanadium redox flow battery by harvesting low-grade heat

NASA Astrophysics Data System (ADS)

Reynard, Danick; Dennison, C. R.; Battistel, Alberto; Girault, Hubert H.

2018-06-01

Redox flow batteries (RFBs) are rugged systems, which can withstand several thousand cycles and last many years. However, they suffer from low energy density, low power density, and low efficiency. Integrating a Thermally Regenerative Electrochemical Cycle (TREC) into the RFB, it is possible to mitigate some of these drawbacks. The TREC takes advantage of the temperature dependence of the cell voltage to convert heat directly into electrical energy. Here, the performance increase of a TREC-RFB is investigated using two kinds of all-vanadium electrolyte chemistries: one containing a typical concentration of sulfuric acid and one containing a large excess of hydrochloric acid. The results show that the energy density of the system was increased by 1.3Wh L-1 and 0.8Wh L-1, respectively and the overall energy efficiency also increased by 9 and 5 percentage points, respectively. The integration of the heat exchangers necessary to change the battery temperature is readily facilitated by the design of the redox flow battery, which already utilizes fluid circulation loops.

75 FR 78694 - Proposed Residential Exchange Program Settlement Agreement Proceeding (REP-12); Public Hearing...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-16

... DEPARTMENT OF ENERGY Bonneville Power Administration [BPA File No.: REP-12] Proposed Residential... Review and Comment AGENCY: Bonneville Power Administration (BPA), Department of Energy (DOE). ACTION: Notice of Residential Exchange Program Settlement Agreement Proceeding (REP-12). SUMMARY: BPA is...

Information exchange of the Atomic Energy Society of Japan with nuclear societies worldwide

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

Hori, Masao; Tomita, Yasushi

2000-07-01

The Atomic Energy Society of Japan (AESJ) exchanges information with nuclear societies worldwide by intersocietal communication through international councils of nuclear societies and through bilateral agreements between foreign societies and by such media as international meetings, publications, and Internet applications.

Waking the sleeping giant: Introducing new heat exchanger technology into the residential air-conditioning marketplace

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

Chapp, T.; Voss, M.; Stephens, C.

1998-07-01

The Air Conditioning Industry has made tremendous strides in improvements to the energy efficiency and reliability of its product offerings over the past 40 years. These improvement can be attributed to enhancements of components, optimization of the energy cycle, and modernized and refined manufacturing techniques. During this same period, energy consumption for space cooling has grown significantly. In January of 1992, the minimum efficiency requirement for central air conditioning equipment was raised to 10 SEER. This efficiency level is likely to increase further under the auspices of the National Appliance Energy Conservation Act (NAECA). A new type of heat exchangermore » was developed for air conditioning equipment by Modine Manufacturing Company in the early 1990's. Despite significant advantages in terms of energy efficiency, dehumidification, durability, and refrigerant charge there has been little interest expressed by the air conditioning industry. A cooperative effort between Modine, various utilities, and several state energy offices has been organized to test and demonstrate the viability of this heat exchanger design throughout the nation. This paper will review the fundamentals of heat exchanger design and document this simple, yet novel technology. These experiences involving equipment retrofits have been documented with respect to the performance potential of air conditioning system constructed with PF{trademark} Heat Exchangers (generically referred to as microchannel heat exchangers) from both an energy efficiency as well as a comfort perspective. The paper will also detail the current plan to introduce 16 to 24 systems into an extended field test throughout the US which commenced in the Fall of 1997.« less

Leakage and sweet spots in triple-quantum-dot spin qubits: A molecular-orbital study

NASA Astrophysics Data System (ADS)

Zhang, Chengxian; Yang, Xu-Chen; Wang, Xin

2018-04-01

A triple-quantum-dot system can be operated as either an exchange-only qubit or a resonant-exchange qubit. While it is generally believed that the decisive advantage of the resonant-exchange qubit is the suppression of charge noise because it is operated at a sweet spot, we show that the leakage is also an important factor. Through molecular-orbital-theoretic calculations, we show that when the system is operated in the exchange-only scheme, the leakage to states with double electron occupancy in quantum dots is severe when rotations around the axis 120∘ from z ̂ is performed. While this leakage can be reduced by either shrinking the dots or separating them further, the exchange interactions are also suppressed at the same time, making the gate operations unfavorably slow. When the system is operated as a resonant-exchange qubit, the leakage is three to five orders of magnitude smaller. We have also calculated the optimal detuning point which minimizes the leakage for the resonant-exchange qubit, and have found that although it does not coincide with the double sweet spot for the charge noise, they are rather close. Our results suggest that the resonant-exchange qubit has another advantage, that leakage can be greatly suppressed compared to the exchange-only qubit, and operating at the double sweet spot point should be optimal both for reducing charge noise and suppressing leakage.

A plea for "variational neuroethology". Comment on "Answering Schrödinger's question: A free-energy formulation" by M.J. Desormeau Ramstead et al.

NASA Astrophysics Data System (ADS)

Daunizeau, Jean

2018-03-01

What is life? According to Erwin Schrödinger [13], the living cell departs from other physical systems in that it - apparently - resists the second law of thermodynamics by restricting the dynamical repertoire (minimizing the entropy) of its physiological states. This is a physical rephrasing of Claude Bernard's biological notion of homeostasis, namely: the capacity of living systems to self-organize in order to maintain the stability of their internal milieu despite uninterrupted exchanges with an ever-altering external environment [2]. The important point here is that physical systems can neither identify nor prevent a state of high entropy. The Free Energy Principle or FEP was originally proposed as a mathematical description of how the brain actually solves this issue [4]. In line with the Bayesian brain hypothesis, the FEP views the brain as a hierarchical statistical learning machine, endowed with the imperative of minimizing Free Energy, i.e. prediction error. Action prescription under the FEP, however, does not follow standard Bayesian decision theory. Rather, action is assumed to further minimize Free Energy, which makes the active brain a self-fulfilling prophecy machine [6]. This is adaptive, under the assumption that evolution has equipped the brain with innate priors centered on homeostatic set points. In turn, avoiding (surprising) violations of such prior predictions implements homeostatic regulation [10], which becomes increasingly anticipatory as learning unfolds over the course of ontological development [5].

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

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

Kroonblawd, Matthew P.; Sewell, Thomas D., E-mail: sewellt@missouri.edu; Maillet, Jean-Bernard, E-mail: jean-bernard.maillet@cea.fr

2016-02-14

In this report, we characterize the kinetics and dynamics of energy exchange between intramolecular and intermolecular degrees of freedom (DoF) in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). All-atom molecular dynamics (MD) simulations are used to obtain predictions for relaxation from certain limiting initial distributions of energy between the intra- and intermolecular DoF. The results are used to parameterize a coarse-grained Dissipative Particle Dynamics at constant Energy (DPDE) model for TATB. Each TATB molecule in the DPDE model is represented as an all-atom, rigid-molecule mesoparticle, with explicit external (molecular translational and rotational) DoF and coarse-grained implicit internal (vibrational) DoF. In addition to conserving linearmore » and angular momentum, the DPDE equations of motion conserve the total system energy provided that particles can exchange energy between their external and internal DoF. The internal temperature of a TATB molecule is calculated using an internal equation of state, which we develop here, and the temperatures of the external and internal DoF are coupled using a fluctuation-dissipation relation. The DPDE force expression requires specification of the input parameter σ that determines the rate at which energy is exchanged between external and internal DoF. We adjusted σ based on the predictions for relaxation processes obtained from MD simulations. The parameterized DPDE model was employed in large-scale simulations of shock compression of TATB. We show that the rate of energy exchange governed by σ can significantly influence the transient behavior of the system behind the shock.« less

Thermo-aerodynamic efficiency of non-circular ducts with vortex enhancement of heat exchange in different types of compact heat exchangers

NASA Astrophysics Data System (ADS)

Vasilev, V. Ya; Nikiforova, S. A.

2018-03-01

Experimental studies of thermo-aerodynamic characteristics of non-circular ducts with discrete turbulators on walls and interrupted channels have confirmed the rational enhancement of convective heat transfer, in which the growth of heat transfer outstrips or equals the growth of aerodynamic losses. Determining the regularities of rational (energy-saving) enhancement of heat transfer and the proposed method for comparing the characteristics of smooth-channel (without enhancement) heat exchangers with effective analogs provide new results, confirming the high efficiency of vortex enhancement of convective heat transfer in non-circular ducts of plate-finned heat exchange surfaces. This allows creating heat exchangers with much smaller mass and volume for operation in energy-saving modes.

Exchange and correlation in positronium-molecule scattering

NASA Astrophysics Data System (ADS)

Fabrikant, I. I.; Wilde, R. S.

2018-05-01

Exchange and correlations play a particularly important role in positronium (Ps) collisions with atoms and molecules, since the static potential for Ps interaction with a neutral system is zero. Theoretical description of both effects is a very challenging task. In the present work we use the free-electron-gas model to describe exchange and correlations in Ps collisions with molecules similar to the approach widely used in the theory of electron-molecule collisions. The results for exchange and correlation energies are presented as functions of the Fermi momentum of the electron gas and the Ps incident energy. Using the Thomas-Fermi model, these functions can be converted into exchange and correlation potentials for Ps interaction with molecules as functions of the distance between the projectile and the target.

Neutral beam monitoring

DOEpatents

Fink, Joel H.

1981-08-18

Method and apparatus for monitoring characteristics of a high energy neutral beam. A neutral beam is generated by passing accelerated ions through a walled cell containing a low energy neutral gas, such that charge exchange neutralizes the high energy ion beam. The neutral beam is monitored by detecting the current flowing through the cell wall produced by low energy ions which drift to the wall after the charge exchange. By segmenting the wall into radial and longitudinal segments various beam conditions are further identified.

Design and Implementation of Geothermal Energy Systems at West Chester University

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

Cuprak, Greg

West Chester University has launched a comprehensive transformation of its campus heating and cooling systems from traditional fossil fuels (coal, oil and natural gas) to geothermal. This change will significantly decrease the institution’s carbon footprint and serve as a national model for green campus efforts. The institution has designed a phased series of projects to build a district geo-exchange system with shared well fields, central pumping station and distribution piping to provide the geo-exchange water to campus buildings as their internal building HVAC systems is changed to be able to use the geo-exchange water. This project addresses the US Departmentmore » of Energy Office of Energy Efficiency and Renewable Energy (EERE) goal to invest in clean energy technologies that strengthen the economy, protect the environment, and reduce dependence on foreign oil. In addition, this project advances EERE’s efforts to establish geothermal energy as an economically competitive contributor to the US energy supply.« less

Biomethane production system: Energetic analysis of various scenarios.

PubMed

Wu, Bin; Zhang, Xiangping; Bao, Di; Xu, Yajing; Zhang, Suojiang; Deng, Liyuan

2016-04-01

The energy consumption models of biomethane production system were established, which are more rigorous and universal than the empirical data reported by previous biomethane system energetic assessment work. The energy efficiencies of different scenarios considering factors such as two digestion modes, two heating modes of digester, with or without heat exchange between slurry and feedstock, and four crude biogas upgrading technologies were evaluated. Results showed the scenario employing thermophilic digestion and high pressure water scrubbing technology, with heat exchange between feedstock and slurry, and heat demand of digester supplied by the energy source outside the system has the highest energy efficiency (46.5%) and lowest energy consumption (13.46 MJth/Nm(3) CH4), while scenario employing mesophilic digestion and pressure swing adsorption technology, without heat exchange and heat demand of digester supplied by combusting the biogas produced inside the system has the lowest energy efficiency (15.8%) and highest energy consumption (34.90 MJth/Nm(3) CH4). Copyright © 2016 Elsevier Ltd. All rights reserved.

Beam efflux measurements

NASA Technical Reports Server (NTRS)

Komatsu, G. K.; Stellen, J. M., Jr.

1976-01-01

Measurements have been made of the high energy thrust ions, (Group I), high angle/high energy ions (Group II), and high angle/low energy ions (Group IV) of a mercury electron bombardment thruster in the angular divergence range from 0 deg to greater than 90 deg. The measurements have been made as a function of thrust ion current, propellant utilization efficiency, bombardment discharge voltage, screen and accelerator grid potential (accel-decel ratio) and neutralizer keeper potential. The shape of the Group IV (charge exchange) ion plume has remained essentially fixed within the range of variation of the engine operation parameters. The magnitude of the charge exchange ion flux scales with thrust ion current, for good propellant utilization conditions. For fixed thrust ion current, charge exchange ion flux increases for diminishing propellant utilization efficiency. Facility effects influence experimental accuracies within the range of propellant utilization efficiency used in the experiments. The flux of high angle/high energy Group II ions is significantly diminished by the use of minimum decel voltages on the accelerator grid. A computer model of charge exchange ion production and motion has been developed. The program allows computation of charge exchange ion volume production rate, total production rate, and charge exchange ion trajectories for "genuine" and "facilities effects" particles. In the computed flux deposition patterns, the Group I and Group IV ion plumes exhibit a counter motion.

76 FR 18587 - In the Matter of Corestream Energy, Inc. (f/k/a Zealous, Inc.); Order of Suspension of Trading

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-04

... SECURITIES AND EXCHANGE COMMISSION [File No. 500-1] In the Matter of Corestream Energy, Inc. (f/k... Corestream Energy, Inc. (``Corestream'') (f/k/a Zealous, Inc.) because it has failed to file certain periodic.... Therefore, it is ordered, pursuant to Section 12(k) of the Securities Exchange Act of 1934, that trading in...

Energy-loss cross sections for inclusive charge-exchange reactions at intermediate energies

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Townsend, Lawrence W.; Dubey, Rajendra R.

1993-01-01

Charge-exchange reactions for scattering to the continuum are considered in a high-energy multiple scattering model. Calculations for (p,n) and (He-3,H-3) reactions are made and compared with experimental results for C-12, O-16, and Al-27 targets. Coherent effects are shown to lead to an important role for inelastic multiple scattering terms when light projectiles are considered.

Modeling tidal exchange and dispersion in Boston Harbor

USGS Publications Warehouse

Signell, Richard P.; Butman, Bradford

1992-01-01

Tidal dispersion and the horizontal exchange of water between Boston Harbor and the surrounding ocean are examined with a high-resolution (200 m) depth-averaged numerical model. The strongly varying bathymetry and coastline geometry of the harbor generate complex spatial patterns in the modeled tidal currents which are verified by shipboard acoustic Doppler surveys. Lagrangian exchange experiments demonstrate that tidal currents rapidly exchange and mix material near the inlets of the harbor due to asymmetry in the ebb/flood response. This tidal mixing zone extends roughly a tidal excursion from the inlets and plays an important role in the overall flushing of the harbor. Because the tides can only efficiently mix material in this limited region, however, harbor flushing must be considered a two step process: rapid exchange in the tidal mixing zone, followed by flushing of the tidal mixing zone by nontidal residual currents. Estimates of embayment flushing based on tidal calculations alone therefore can significantly overestimate the flushing time that would be expected under typical environmental conditions. Particle-release simulations from point sources also demonstrate that while the tides efficiently exchange material in the vicinity of the inlets, the exact nature of dispersion from point sources is extremely sensitive to the timing and location of the release, and the distribution of particles is streaky and patchlike. This suggests that high-resolution modeling of dispersion from point sources in these regions must be performed explicitly and cannot be parameterized as a plume with Gaussian-spreading in a larger scale flow field.

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

DOE PAGES

Jónsson, Elvar Örn; Lehtola, Susi; Jónsson, Hannes

2015-06-01

Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the application of PZ-SIC gives a large overcorrection and leads to significant underestimation of the atomization energy. The exchange enhancement factor that is optimal for the generalized gradient approximation within the Kohn-Sham (KS) approach may not be optimal for the self-interaction corrected functional. The PBEsol functional, wheremore » the exchange enhancement factor was optimized for solids, gives poor results for molecules in KS but turns out to work better than PBE in PZ-SIC calculations. The exchange enhancement is weaker in PBEsol and the functional is closer to the local density approximation. Furthermore, the drop in the exchange enhancement factor for increasing reduced gradient in the PW91 functional gives more accurate results than the plateaued enhancement in the PBE functional. A step towards an optimal exchange enhancement factor for a gradient dependent functional of the PZ-SIC form is taken by constructing an exchange enhancement factor that mimics PBEsol for small values of the reduced gradient, and PW91 for large values. The average atomization energy is then in closer agreement with the high-level quantum chemistry calculations, but the variance is still large, the F 2 molecule being a notable outlier.« less

Recent Observational Efforts Using the DOE ARM Observatory at Oliktok Point, Alaska

NASA Astrophysics Data System (ADS)

de Boer, G.; Shupe, M.; McComiskey, A. C.; Creamean, J.; Williams, C. R.; Matrosov, S. Y.; Solomon, A.; Turner, D. D.; Norgren, M.; Maahn, M.; Lawrence, D.; Argrow, B. M.; Palo, S. E.; Weibel, D.; Curry, N.; Nichols, T.; D'Amore, P.; Finamore, W.; Ivey, M.; Bendure, A.; Schmid, B.; Biraud, S.

2016-12-01

The US Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program has deployed it's third mobile facility (AMF-3) to Oliktok Point, Alaska for an extended measurement campaign. This facility includes a variety of instruments to measure clouds, aerosols, surface meteorology, and surface energy exchange (including radiation). Additionally, this site features two areas of controlled airspace in which additional measurements can be made using manned- and unmanned aircraft and tethered balloons. Over the past two years, several field campaigns have taken place to make measurements complimentary to those collected by the AMF-3. These include several unmanned aircraft and tethered balloon campaigns (Coordinated Observations of the Lower Arctic Atmosphere, COALA; Evaluation of Routine Atmospheric Sounding Measurements using Unmanned Systems, ERASMUS; Inaugural Campaigns for ARM Research using Unmanned Systems, ICARUS), as well as a manned aircraft campaign during the summer of 2015 (ARM Carbon Measurement Experiment, ACME-5). In addition to these field campaigns, DOE has formed a site science team to conduct research using AMF-3 measurements. In this presentation, we will provide an overview of these measurement campaigns. Additionally, we will provide an overview of scientific results from these campaigns and from AMF-3 research that aid to inform numerical modeling efforts.

Inverse problem and variation method to optimize cascade heat exchange network in central heating system

NASA Astrophysics Data System (ADS)

Zhang, Yin; Wei, Zhiyuan; Zhang, Yinping; Wang, Xin

2017-12-01

Urban heating in northern China accounts for 40% of total building energy usage. In central heating systems, heat is often transferred from heat source to users by the heat network where several heat exchangers are installed at heat source, substations and terminals respectively. For given overall heating capacity and heat source temperature, increasing the terminal fluid temperature is an effective way to improve the thermal performance of such cascade heat exchange network for energy saving. In this paper, the mathematical optimization model of the cascade heat exchange network with three-stage heat exchangers in series is established. Aim at maximizing the cold fluid temperature for given hot fluid temperature and overall heating capacity, the optimal heat exchange area distribution and the medium fluids' flow rates are determined through inverse problem and variation method. The preliminary results show that the heat exchange areas should be distributed equally for each heat exchanger. It also indicates that in order to improve the thermal performance of the whole system, more heat exchange areas should be allocated to the heat exchanger where flow rate difference between two fluids is relatively small. This work is important for guiding the optimization design of practical cascade heating systems.

A spin exchange model for singlet fission

NASA Astrophysics Data System (ADS)

Yago, Tomoaki; Wakasa, Masanobu

2018-03-01

Singlet fission has been analyzed with the Dexter model in which electron exchange occurs between chromophores, conserving the spin for each electron. In the present study, we propose a spin exchange model for singlet fission. In the spin exchange model, spins are exchanged by the exchange interaction between two electrons. Our analysis with simple spin functions demonstrates that singlet fission is possible by spin exchange. A necessary condition for spin exchange is a variation in exchange interactions. We also adapt the spin exchange model to triplet fusion and triplet energy transfer, which often occur after singlet fission in organic solids.

Policy modeling for industrial energy use

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

Worrell, Ernst; Park, Hi-Chun; Lee, Sang-Gon

2003-03-01

The international workshop on Policy Modeling for Industrial Energy Use was jointly organized by EETA (Professional Network for Engineering Economic Technology Analysis) and INEDIS (International Network for Energy Demand Analysis in the Industrial Sector). The workshop has helped to layout the needs and challenges to include policy more explicitly in energy-efficiency modeling. The current state-of-the-art models have a proven track record in forecasting future trends under conditions similar to those faced in the recent past. However, the future of energy policy in a climate-restrained world is likely to demand different and additional services to be provided by energy modelers. Inmore » this workshop some of the international models used to make energy consumption forecasts have been discussed as well as innovations to enable the modeling of policy scenarios. This was followed by the discussion of future challenges, new insights in the data needed to determine the inputs into energy model s, and methods to incorporate decision making and policy in the models. Based on the discussion the workshop participants came to the following conclusions and recommendations: Current energy models are already complex, and it is already difficult to collect the model inputs. Hence, new approaches should be transparent and not lead to extremely complex models that try to ''do everything''. The model structure will be determined by the questions that need to be answered. A good understanding of the decision making framework of policy makers and clear communication on the needs are essential to make any future energy modeling effort successful. There is a need to better understand the effects of policy on future energy use, emissions and the economy. To allow the inclusion of policy instruments in models, evaluation of programs and instruments is essential, and need to be included in the policy instrument design. Increased efforts are needed to better understand the effects of innovative (no n-monetary) policy instruments through evaluation and to develop approaches to model both conventional and innovative policies. The explicit modeling of barriers and decision making in the models seems a promising way to enable modeling of conventional and innovative policies. A modular modeling approach is essential to not only provide transparency, but also to use the available resources most effectively and efficiently. Many large models have been developed in the past, but have been abandoned after only brief periods of use. A development path based on modular building blocks needs the establishment of a flexible but uniform modeling framework. The leadership of international agencies and organizations is essential in the establishment of such a framework. A preference is given for ''softlinks'' between different modules and models, to increase transparency and reduce complexity. There is a strong need to improve the efficiency of data collection and interpretation efforts to produce reliable model inputs. The workshop participants support the need for the establishment of an (in-)formal exchanges of information, as well as modeling approaches. The development of an informal network of research institutes and universities to help build a common dataset and exchange ideas on specific areas is proposed. Starting with an exchange of students would be a relative low-cost way to start such collaboration. It would be essential to focus on specific topics. It is also essential to maintain means of regular exchange of ideas between researchers in the different focus points.« less

Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II.

PubMed

Isobe, H; Shoji, M; Yamanaka, S; Mino, H; Umena, Y; Kawakami, K; Kamiya, N; Shen, J-R; Yamaguchi, K

2014-06-28

Full geometry optimizations followed by the vibrational analysis were performed for eight spin configurations of the CaMn4O4X(H2O)3Y (X = O, OH; Y = H2O, OH) cluster in the S1 and S3 states of the oxygen evolution complex (OEC) of photosystem II (PSII). The energy gaps among these configurations obtained by vertical, adiabatic and adiabatic plus zero-point-energy (ZPE) correction procedures have been used for computation of the effective exchange integrals (J) in the spin Hamiltonian model. The J values are calculated by the (1) analytical method and the (2) generalized approximate spin projection (AP) method that eliminates the spin contamination errors of UB3LYP solutions. Using J values derived from these methods, exact diagonalization of the spin Hamiltonian matrix was carried out, yielding excitation energies and spin densities of the ground and lower-excited states of the cluster. The obtained results for the right (R)- and left (L)-opened structures in the S1 and S3 states are found to be consistent with available optical and magnetic experimental results. Implications of the computational results are discussed in relation to (a) the necessity of the exact diagonalization for computations of reliable energy levels, (b) magneto-structural correlations in the CaMn4O5 cluster of the OEC of PSII, (c) structural symmetry breaking in the S1 and S3 states, and (d) the right- and left-handed scenarios for the O-O bond formation for water oxidation.

The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.

PubMed

Spreafico, Clelia; VandeVondele, Joost

2014-12-21

The behavior of excess electrons in undoped and defect free bulk anatase and rutile TiO2 has been investigated by state-of-the-art electronic structure methods including hybrid density functional theory (DFT) and the random phase approximation (RPA). Consistent with experiment, charge trapping and polaron formation is observed in both anatase and rutile. The difference in the anisotropic shape of the polarons is characterized, confirming for anatase the large polaron picture. For anatase, where polaron formation energies are small, charge trapping is observed also with standard hybrid functionals, provided the simulation cell is sufficiently large (864 atoms) to accommodate the lattice relaxation. Even though hybrid orbitals are required as a starting point for RPA in this system, the obtained polaron formation energies are relatively insensitive to the amount of Hartree-Fock exchange employed. The difference in trapping energy between rutile and anatase can be obtained accurately with both hybrid functionals and RPA. Computed activation energies for polaron hopping and delocalization clearly show that anatase and rutile might have different charge transport mechanisms. In rutile, only hopping is likely, whereas in anatase hopping and delocalization are competing. Delocalization will result in conduction-band-like and thus enhanced transport. Anisotropic conduction, in agreement with experimental data, is observed, and results from the tendency to delocalize in the [001] direction in rutile and the (001) plane in anatase. For future work, our calculations serve as a benchmark and suggest RPA on top on hybrid orbitals (PBE0 with 30% Hartree-Fock exchange), as a suitable method to study the rich chemistry and physics of TiO2.

Microbial electron transport and energy conservation – the foundation for optimizing bioelectrochemical systems

PubMed Central

Kracke, Frauke; Vassilev, Igor; Krömer, Jens O.

2015-01-01

Microbial electrochemical techniques describe a variety of emerging technologies that use electrode–bacteria interactions for biotechnology applications including the production of electricity, waste and wastewater treatment, bioremediation and the production of valuable products. Central in each application is the ability of the microbial catalyst to interact with external electron acceptors and/or donors and its metabolic properties that enable the combination of electron transport and carbon metabolism. And here also lies the key challenge. A wide range of microbes has been discovered to be able to exchange electrons with solid surfaces or mediators but only a few have been studied in depth. Especially electron transfer mechanisms from cathodes towards the microbial organism are poorly understood but are essential for many applications such as microbial electrosynthesis. We analyze the different electron transport chains that nature offers for organisms such as metal respiring bacteria and acetogens, but also standard biotechnological organisms currently used in bio-production. Special focus lies on the essential connection of redox and energy metabolism, which is often ignored when studying bioelectrochemical systems. The possibility of extracellular electron exchange at different points in each organism is discussed regarding required redox potentials and effect on cellular redox and energy levels. Key compounds such as electron carriers (e.g., cytochromes, ferredoxin, quinones, flavins) are identified and analyzed regarding their possible role in electrode–microbe interactions. This work summarizes our current knowledge on electron transport processes and uses a theoretical approach to predict the impact of different modes of transfer on the energy metabolism. As such it adds an important piece of fundamental understanding of microbial electron transport possibilities to the research community and will help to optimize and advance bioelectrochemical techniques. PMID:26124754

Restricted Collision List method for faster Direct Simulation Monte-Carlo (DSMC) collisions

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

Macrossan, Michael N., E-mail: m.macrossan@uq.edu.au

The ‘Restricted Collision List’ (RCL) method for speeding up the calculation of DSMC Variable Soft Sphere collisions, with Borgnakke–Larsen (BL) energy exchange, is presented. The method cuts down considerably on the number of random collision parameters which must be calculated (deflection and azimuthal angles, and the BL energy exchange factors). A relatively short list of these parameters is generated and the parameters required in any cell are selected from this list. The list is regenerated at intervals approximately equal to the smallest mean collision time in the flow, and the chance of any particle re-using the same collision parameters inmore » two successive collisions is negligible. The results using this method are indistinguishable from those obtained with standard DSMC. The CPU time saving depends on how much of a DSMC calculation is devoted to collisions and how much is devoted to other tasks, such as moving particles and calculating particle interactions with flow boundaries. For 1-dimensional calculations of flow in a tube, the new method saves 20% of the CPU time per collision for VSS scattering with no energy exchange. With RCL applied to rotational energy exchange, the CPU saving can be greater; for small values of the rotational collision number, for which most collisions involve some rotational energy exchange, the CPU may be reduced by 50% or more.« less

Chemical Denaturants Smoothen Ruggedness on the Free Energy Landscape of Protein Folding.

PubMed

Malhotra, Pooja; Jethva, Prashant N; Udgaonkar, Jayant B

2017-08-08

To characterize experimentally the ruggedness of the free energy landscape of protein folding is challenging, because the distributed small free energy barriers are usually dominated by one, or a few, large activation free energy barriers. This study delineates changes in the roughness of the free energy landscape by making use of the observation that a decrease in ruggedness is accompanied invariably by an increase in folding cooperativity. Hydrogen exchange (HX) coupled to mass spectrometry was used to detect transient sampling of local energy minima and the global unfolded state on the free energy landscape of the small protein single-chain monellin. Under native conditions, local noncooperative openings result in interconversions between Boltzmann-distributed intermediate states, populated on an extremely rugged "uphill" energy landscape. The cooperativity of these interconversions was increased by selectively destabilizing the native state via mutations, and further by the addition of a chemical denaturant. The perturbation of stability alone resulted in seven backbone amide sites exchanging cooperatively. The size of the cooperatively exchanging and/or unfolding unit did not depend on the extent of protein destabilization. Only upon the addition of a denaturant to a destabilized mutant variant did seven additional backbone amide sites exchange cooperatively. Segmentwise analysis of the HX kinetics of the mutant variants further confirmed that the observed increase in cooperativity was due to the smoothing of the ruggedness of the free energy landscape of folding of the protein by the chemical denaturant.

Data center coolant switch

DOEpatents

Iyengar, Madhusudan K.; Parida, Pritish R.; Schultz, Mark D.

2015-10-06

A data center cooling system is operated in a first mode; it has an indoor portion wherein heat is absorbed from components in the data center, and an outdoor heat exchanger portion wherein outside air is used to cool a first heat transfer fluid (e.g., water) present in at least the outdoor heat exchanger portion of the cooling system during the first mode. The first heat transfer fluid is a relatively high performance heat transfer fluid (as compared to the second fluid), and has a first heat transfer fluid freezing point. A determination is made that an appropriate time has been reached to switch from the first mode to a second mode. Based on this determination, the outdoor heat exchanger portion of the data cooling system is switched to a second heat transfer fluid, which is a relatively low performance heat transfer fluid, as compared to the first heat transfer fluid. It has a second heat transfer fluid freezing point lower than the first heat transfer fluid freezing point, and the second heat transfer fluid freezing point is sufficiently low to operate without freezing when the outdoor air temperature drops below a first predetermined relationship with the first heat transfer fluid freezing point.

Heat Exchanger Can Assembly for Provision of Helium Coolant Streams for Cryomodule Testing below 2K

NASA Astrophysics Data System (ADS)

Smith, E. N.; Eichhorn, R.; Quigley, P.; Sabol, D.; Shore, C.; Widger, D.

2017-02-01

A series of heat exchanger can (HXC) assemblies have been designed, constructed and built to utilize existing 4.2 K liquefaction and compressor capabilities to provide helium gas coolant streams of 80 K, 4.5 K, and liquid from 1.6 to 2.0 K for operating cryomodules containing from one to six superconducting RF cavities built for an energy recovery linear accelerator. Designs for the largest assemblies required up to 100 W of cooling at 1.8 K with precise temperature control, especially during cool-down, and up to 2000 W at 80 K (with a 40 K temperature rise). A novel feature of these assemblies was the use of relatively inexpensive brazed stainless steel plate heat exchangers intended for room-temperature operation with water or oil, but which in practice worked well at cryogenic temperatures. The choice of operating temperatures/pressures were to provide single-phase helium flow for better control of coolant distribution in the 80 K and 4.5 K streams, to take advantage of locally elevated heat capacity near the critical point for the 4.5 K stream, and in the region below 2 K to get the best possible Q from the niobium cavities under test.

Strontium-free rare earth perovskite ferrites with fast oxygen exchange kinetics: Experiment and theory

NASA Astrophysics Data System (ADS)

Berger, Christian; Bucher, Edith; Windischbacher, Andreas; Boese, A. Daniel; Sitte, Werner

2018-03-01

The Sr-free mixed ionic electronic conducting perovskites La0.8Ca0.2FeO3-δ (LCF82) and Pr0.8Ca0.2FeO3-δ (PCF82) were synthesized via a glycine-nitrate process. Crystal structure, phase purity, and lattice constants were determined by XRD and Rietveld analysis. The oxygen exchange kinetics and the electronic conductivity were obtained from in-situ dc-conductivity relaxation experiments at 600-800 °C and 1×10-3≤pO2/bar≤0.1. Both LCF82 and PCF82 show exceptionally fast chemical surface exchange coefficients and chemical diffusion coefficients of oxygen. The oxygen nonstochiometry of LCF82 and PCF82 was determined by precision thermogravimetry. A point defect model was used to calculate the thermodynamic factors of oxygen and to estimate self-diffusion coefficients and ionic conductivities. Density Functional Theory (DFT) calculations on the crystal structure, oxygen vacancy formation as well as oxygen migration energies are in excellent agreement with the experimental values. Due to their favourable properties both LCF82 and PCF82 are of interest for applications in solid oxide fuel cell cathodes, solid oxide electrolyser cell anodes, oxygen separation membranes, catalysts, or electrochemical sensors.

Thermal management systems and methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2006-12-12

A thermal management system for a vehicle includes a heat exchanger having a thermal energy storage material provided therein, a first coolant loop thermally coupled to an electrochemical storage device located within the first coolant loop and to the heat exchanger, and a second coolant loop thermally coupled to the heat exchanger. The first and second coolant loops are configured to carry distinct thermal energy transfer media. The thermal management system also includes an interface configured to facilitate transfer of heat generated by an internal combustion engine to the heat exchanger via the second coolant loop in order to selectively deliver the heat to the electrochemical storage device. Thermal management methods are also provided.

Inverse dynamic investigation of voluntary trunk movements in weightlessness: a new microgravity-specific strategy.

PubMed

Pedrocchi, Alessandra; Pedotti, Antonio; Baroni, Guido; Massion, Jean; Ferrigno, Giancarlo

2003-11-01

Present investigation faces the question of quantitative assessment of exchanged forces and torques at the restraints during whole body posture exercises in long-term microgravity. Inverse dynamic modelling and total angular momentum at the ankle joint were used in order to reconstruct movement dynamics at the restraining point, represented by the ankle joint. The hypothesis is that the minimisation of the torques at the interface point assumes a key role in movement planning in 0 g. This hypothesis would respond to an optimisation of muscles activity, a minimisation of energy expenditure and therefore an accurate control of body movement. Results show that the 0 g movement strategy adopted ensures that the integral of the net ankle moment between the beginning and the end of the movement is zero. This expected mechanical constraint is not satisfied when 0 g movement dynamics is simulated using terrestrial kinematics. This accounts for a significant imposed change of movement strategy. Particularly, the efficient compensation of the inertial effects of the segments in terms of total angular momentum at the ankle joint was evidenced. These results explain the exaggerated axial synergies, observed on kinematics and which moved centre of mass (CM) backward from its already backward initial positioning, as a tool for enhancing the compensation and achieving the desired minimisation of the torques exchanges at the restraints.

75 FR 31496 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-03

... October 1, 2008, the Exchange's parent company, NYSE Euronext, acquired the parent company of NYSE Amex... locations on the Floor, or use an Exchange issued and authorized portable phone, to communicate with non... communicate directly from the point of sale on the Floor with someone off-Floor. In addition to processing...

77 FR 35731 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-14

.... However, since submitting the Amendment, the Exchange has learned that a number of technical and billing... remove from the Fees Schedule the language added by the Amendment. The Exchange may, at some point in the future, re-add such language (or similar language) when such issues have been resolved. \\3\\ See...

Analysis of high-resolution foreign exchange data of USD-JPY for 13 years

NASA Astrophysics Data System (ADS)

Mizuno, Takayuki; Kurihara, Shoko; Takayasu, Misako; Takayasu, Hideki

2003-06-01

We analyze high-resolution foreign exchange data consisting of 20 million data points of USD-JPY for 13 years to report firm statistical laws in distributions and correlations of exchange rate fluctuations. A conditional probability density analysis clearly shows the existence of trend-following movements at time scale of 8-ticks, about 1 min.

Rapid high-resolution spin- and angle-resolved photoemission spectroscopy with pulsed laser source and time-of-flight spectrometer

NASA Astrophysics Data System (ADS)

Gotlieb, K.; Hussain, Z.; Bostwick, A.; Lanzara, A.; Jozwiak, C.

2013-09-01

A high-efficiency spin- and angle-resolved photoemission spectroscopy (spin-ARPES) spectrometer is coupled with a laboratory-based laser for rapid high-resolution measurements. The spectrometer combines time-of-flight (TOF) energy measurements with low-energy exchange scattering spin polarimetry for high detection efficiencies. Samples are irradiated with fourth harmonic photons generated from a cavity-dumped Ti:sapphire laser that provides high photon flux in a narrow bandwidth, with a pulse timing structure ideally matched to the needs of the TOF spectrometer. The overall efficiency of the combined system results in near-EF spin-resolved ARPES measurements with an unprecedented combination of energy resolution and acquisition speed. This allows high-resolution spin measurements with a large number of data points spanning multiple dimensions of interest (energy, momentum, photon polarization, etc.) and thus enables experiments not otherwise possible. The system is demonstrated with spin-resolved energy and momentum mapping of the L-gap Au(111) surface states, a prototypical Rashba system. The successful integration of the spectrometer with the pulsed laser system demonstrates its potential for simultaneous spin- and time-resolved ARPES with pump-probe based measurements.

78 FR 56977 - Axcess International, Inc., Gamma Pharmaceuticals, Inc., Innovex, Inc, Knight Energy Corp...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-16

... SECURITIES AND EXCHANGE COMMISSION [File No. 500-1] Axcess International, Inc., Gamma Pharmaceuticals, Inc., Innovex, Inc, Knight Energy Corp., Komodo, Inc., Uphonia, Inc., and Wilson Brothers USA, Inc., Order of Suspension of Trading September 12, 2013. It appears to the Securities and Exchange...

FISH-MEDIATED NUTRIENT AND ENERGY EXCHANGE BETWEEN A LAKE SUPERIOR COASTAL WETLAND AND ITS ADJACENT BAY

EPA Science Inventory

Little has been done to quantify fluxes of organisms, nutrients, and energy between freshwater coastal habitats and adjacent offshore waters or to evaluate the ecological implications of these exchanges on a whole-lake basis. To test the hypothesis that fish-mediated transport m...

Temperature dependence of long coherence times of oxide charge qubits.

PubMed

Dey, A; Yarlagadda, S

2018-02-22

The ability to maintain coherence and control in a qubit is a major requirement for quantum computation. We show theoretically that long coherence times can be achieved at easily accessible temperatures (such as boiling point of liquid helium) in small (i.e., ~10 nanometers) charge qubits of oxide double quantum dots when only optical phonons are the source of decoherence. In the regime of strong electron-phonon coupling and in the non-adiabatic region, we employ a duality transformation to make the problem tractable and analyze the dynamics through a non-Markovian quantum master equation. We find that the system decoheres after a long time, despite the fact that no energy is exchanged with the bath. Detuning the dots to a fraction of the optical phonon energy, increasing the electron-phonon coupling, reducing the adiabaticity, or decreasing the temperature enhances the coherence time.

Optical properties and diffraction effects in opal photonic crystals.

PubMed

Balestreri, Alessandra; Andreani, Lucio Claudio; Agio, Mario

2006-09-01

Optical properties of fcc opals oriented along the [111] direction are calculated by means of a scattering-matrix approach based on approximating each sphere with cylindrical slices. The use of a plane-wave basis in each layer allows distinguishing zero-order reflection and transmission from higher-order (diffraction) spectra. Optical spectra at large values of the angle of incidence indicate the presence of diffraction effects and of polarization mixing along the LW orientation. Reflectance and transmittance in the high-energy region show a rich spectral dependence and compare reasonably well with recent experimental observations on polystyrene opals. Diffraction spectra as a function of the number of layers display an oscillatory behavior, pointing to the existence of a Pendellösung phenomenon, related to the exchange of energy between two propagating modes in the investigated three-dimensional photonic crystal. This phenomenon could be observed in transmittance experiments on high-quality opals with controlled thickness.

Radiation-modified natural zeolites for cleaning liquid nuclear waste (irradiation against radioactivity)

PubMed Central

Yeritsyan, Hrant; Sahakyan, Aram; Harutyunyan, Vachagan; Nikoghosyan, Sergey; Hakhverdyan, Eleonora; Grigoryan, Norair; Hovhannisyan, Aghasi; Atoyan, Vovik; Keheyan, Yeghis; Rhodes, Christopher

2013-01-01

There have been comparatively few investigations reported of radiation effects in zeolites, although it is known that these materials may be modified substantially by exposure to ionizing radiation. Thus, by exposure to γ-rays or high-energy particles, the charge states of atoms may be changed so to create, and accumulate, lattice point defects, and to form structurally disordered regions. Such a technique may permit the creation, in a controlled fashion, of additionally useful properties of the material while preserving its essential stoichiometry and structure. Accordingly, we present an application, in which the cation-exchange capacity of a natural zeolite (clinoptilolite) is substantially enhanced, for the treatment/decontamination of water contaminated with radionuclides e.g. 134Cs, 137Cs and 90Sr, by its exposure to high-energy (8 MeV) electrons, and to different total doses. PMID:24132177

An integrated power/attitude control system /IPACS/ for space vehicle application

NASA Technical Reports Server (NTRS)

Anderson, W. W.; Keckler, C. R.

1973-01-01

An integrated power and attitude control system (IPACS) concept with potential application to a broad class of space missions is discussed. The concept involves the storage and supply on demand of electrical energy in rotating flywheels while simultaneously providing control torques by controlled precession of the flywheels. The system is thus an alternative to the storage batteries used on present spacecraft while providing similar capability for attitude control as that represented by a control moment gyroscope (CMG) system. Potential IPACS configurations discussed include single- and double-rotor double-gimbal IPACS units. Typical sets of control laws which would manage the momentum and energy exchange between the IPACS and a typical space vehicle are discussed. Discussion of a simulation of a typical potential IPACS configuration and candidate mission concerned with pointing capability, power supply and demand flow, and discussion of the interactions between stabilization and control requirements and power flow requirements are presented.

17 CFR 229.308 - (Item 308) Internal control over financial reporting.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 17 Commodity and Securities Exchanges 2 2012-04-01 2012-04-01 false (Item 308) Internal control over financial reporting. 229.308 Section 229.308 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND...

17 CFR 229.308 - (Item 308) Internal control over financial reporting.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 17 Commodity and Securities Exchanges 2 2013-04-01 2013-04-01 false (Item 308) Internal control over financial reporting. 229.308 Section 229.308 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND...

17 CFR 229.308 - (Item 308) Internal control over financial reporting.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 17 Commodity and Securities Exchanges 3 2014-04-01 2014-04-01 false (Item 308) Internal control over financial reporting. 229.308 Section 229.308 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND...

17 CFR 229.308 - (Item 308) Internal control over financial reporting.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 17 Commodity and Securities Exchanges 2 2011-04-01 2011-04-01 false (Item 308) Internal control over financial reporting. 229.308 Section 229.308 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND...

The predictive protective control of the heat exchanger

NASA Astrophysics Data System (ADS)

Nevriva, Pavel; Filipova, Blanka; Vilimec, Ladislav

2016-06-01

The paper deals with the predictive control applied to flexible cogeneration energy system FES. FES was designed and developed by the VITKOVICE POWER ENGINEERING joint-stock company and represents a new solution of decentralized cogeneration energy sources. In FES, the heating medium is flue gas generated by combustion of a solid fuel. The heated medium is power gas, which is a gas mixture of air and water steam. Power gas is superheated in the main heat exchanger and led to gas turbines. To protect the main heat exchanger against damage by overheating, the novel predictive protective control based on the mathematical model of exchanger was developed. The paper describes the principle, the design and the simulation of the predictive protective method applied to main heat exchanger of FES.

Study of fuel cell powerplant with heat recovery

NASA Technical Reports Server (NTRS)

King, J. M.; Grasso, A. P.; Clausi, J. V.

1975-01-01

It was shown that heat can be recovered from fuel cell power plants by replacing the air-cooled heat exchangers in present designs with units which transfer the heat to the integrated utility system. Energy availability for a 40-kW power plant was studied and showed that the total usable energy at rated power represents 84 percent of the fuel lower heating value. The effects of design variables on heat availability proved to be small. Design requirements were established for the heat recovery heat exchangers, including measurement of the characteristics of two candidate fuel cell coolants after exposure to fuel cell operating conditions. A heat exchanger test program was defined to assess fouling and other characteristics of fuel cell heat exchangers needed to confirm heat exchanger designs for heat recovery.

Perpendicular exchange coupling effects in ferrimagnetic TbFeCo/GdFeCo hard/soft structures

NASA Astrophysics Data System (ADS)

Wang, Ke; Wang, Yahong; Ling, Fujin; Xu, Zhan

2018-04-01

Bilayers consisting of magnetically hard TbFeCo and soft GdFeCo alloy were fabricated. Exchange-spring and sharp switching in a step-by-step fashion were observed in the TbFeCo/GdFeCo hard/soft bilayers with increasing GdFeCo thickness. A perpendicular exchange bias field of several hundred Oersteds is observed from the shift of minor loops pinned by TbFeCo layer. The perpendicular exchange energy is derived to be in the range of 0.18-0.30 erg/cm2. The exchange energy is shown to increase with the thickness of GdFeCo layer in the bilayers, which can be attributed to the enhanced perpendicular anisotropy of GdFeCo layer in our experimental range.

Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory.

PubMed

Schweigert, Igor V; Bartlett, Rodney J

2008-09-28

Adding a fraction of the nonlocal exchange operator to the local orbital-dependent exchange potential improves the many-body perturbation expansion based on the Kohn-Sham determinant. The effect of such a hybrid scheme on the performance of the orbital-dependent correlation functional from the second-order perturbation theory (PT2H) is investigated numerically. A small fraction of the nonlocal exchange is often sufficient to ensure the existence of the self-consistent solution for the PT2H potential. In the He and Be atoms, including 37% of the nonlocal exchange leads to the correlation energies and electronic densities that are very close to the exact ones. In molecules, varying the fraction of the nonlocal exchange may result in the PT2H energy closely reproducing the CCSD(T) value; however such a fraction depends on the system and does not always result in an accurate electronic density. We also numerically verify that the "semicanonical" perturbation series includes most of the beneficial effects of the nonlocal exchange without sacrificing the locality of the exchange potential.

Change in the Mechanical Energy of the Body Center of Mass in Hemiplegic Gait after Continuous Use of a Plantar Flexion Resistive Ankle-foot Orthosis.

PubMed

Haruna, Hirokazu; Sugihara, Shunichi; Kon, Keisuke; Miyasaka, Tomoya; Hayakawa, Yasuyuki; Nosaka, Toshiya; Kimura, Kazuyuki

2013-11-01

[Purpose] The aim of this study was to investigate the changes in mechanical energy due to continuous use of a plantar flexion resistive ankle-foot orthosis (AFO) of subjects with chronic hemiplegia. [Subjects and Methods] The subjects were 5 hemiplegic patients using AFOs without a plantar flexion resistive function in their daily lives. We analyzed the gait of the subjects using a 3D motion capture system under three conditions: patients' use of their own AFOs; after being fitted with a plantar flexion resistive AFO; and after continuous use of the device. The gait efficiency was determined by calculating the mutual exchange of kinetic and potential energy of the center of mass. [Results] An increased exchange rate of the kinetic and potential energy was found for all subjects. A larger increase of energy exchange was shown on the non-paralyzed side, and after continuous use of the plantar flexion resistive AFO. [Conclusion] We found that continuous use of a plantar flexion resistive AFO increased the rate of mutual exchange between kinetic energy and potential energy. The change in the rate was closely related to the role of the non-paretic side, showing that the subjects needed a certain amount of time to adapt to the plantar flexion resistive AFO.

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

A Charge-Exchange Neutral Particle Analyzer for an Inertial Electrostatic Confinement Fusion Device

NASA Astrophysics Data System (ADS)

Becerra, Gabriel; Kulcinski, Gerald; Santarius, John; Emmert, Gilbert

2013-10-01

An electrostatic energy analyzer for outgoing charge-exchange neutral particles has been designed and constructed for application on HELIOS, an inertial electrostatic confinement (IEC) fusion device designed for advanced fuel studies. Ions are extracted from an external helicon plasma source and subsequently accelerated radially into an electrostatic potential well set up by a semi-transparent cathode grid inside the HELIOS spherical chamber. Analysis of fast neutrals produced by charge exchange between energetic ions and background gas yields information on primary ion energy spectra, as well as a quantitative measure of charge exchange as an energy loss mechanism in IEC devices. Preliminary data with helium is used to benchmark the two-charge-state helium formalism of VICTER, a numerical code on spherically convergent ion flow, as it relates to IEC operation with helium-3 fuel. Research supported by the Greatbatch Foundation.

Cyclic multiverses

NASA Astrophysics Data System (ADS)

Marosek, Konrad; Dąbrowski, Mariusz P.; Balcerzak, Adam

2016-09-01

Using the idea of regularization of singularities due to the variability of the fundamental constants in cosmology we study the cyclic universe models. We find two models of oscillating and non-singular mass density and pressure (`non-singular' bounce) regularized by varying gravitational constant G despite the scale factor evolution is oscillating and having sharp turning points (`singular' bounce). Both violating (big-bang) and non-violating (phantom) null energy condition models appear. Then, we extend this idea on to the multiverse containing cyclic individual universes with either growing or decreasing entropy though leaving the net entropy constant. In order to get an insight into the key idea, we consider the doubleverse with the same geometrical evolution of the two `parallel' universes with their physical evolution [physical coupling constants c(t) and G(t)] being different. An interesting point is that there is a possibility to exchange the universes at the point of maximum expansion - the fact which was already noticed in quantum cosmology. Similar scenario is also possible within the framework of Brans-Dicke theory where varying G(t) is replaced by the dynamical Brans-Dicke field φ(t) though these theories are slightly different.

Na+/Ca2+ exchange and Na+/K+-ATPase in the heart

PubMed Central

Shattock, Michael J; Ottolia, Michela; Bers, Donald M; Blaustein, Mordecai P; Boguslavskyi, Andrii; Bossuyt, Julie; Bridge, John H B; Chen-Izu, Ye; Clancy, Colleen E; Edwards, Andrew; Goldhaber, Joshua; Kaplan, Jack; Lingrel, Jerry B; Pavlovic, Davor; Philipson, Kenneth; Sipido, Karin R; Xie, Zi-Jian

2015-01-01

This paper is the third in a series of reviews published in this issue resulting from the University of California Davis Cardiovascular Symposium 2014: Systems approach to understanding cardiac excitation–contraction coupling and arrhythmias: Na+ channel and Na+ transport. The goal of the symposium was to bring together experts in the field to discuss points of consensus and controversy on the topic of sodium in the heart. The present review focuses on cardiac Na+/Ca2+ exchange (NCX) and Na+/K+-ATPase (NKA). While the relevance of Ca2+ homeostasis in cardiac function has been extensively investigated, the role of Na+ regulation in shaping heart function is often overlooked. Small changes in the cytoplasmic Na+ content have multiple effects on the heart by influencing intracellular Ca2+ and pH levels thereby modulating heart contractility. Therefore it is essential for heart cells to maintain Na+ homeostasis. Among the proteins that accomplish this task are the Na+/Ca2+ exchanger (NCX) and the Na+/K+ pump (NKA). By transporting three Na+ ions into the cytoplasm in exchange for one Ca2+ moved out, NCX is one of the main Na+ influx mechanisms in cardiomyocytes. Acting in the opposite direction, NKA moves Na+ ions from the cytoplasm to the extracellular space against their gradient by utilizing the energy released from ATP hydrolysis. A fine balance between these two processes controls the net amount of intracellular Na+ and aberrations in either of these two systems can have a large impact on cardiac contractility. Due to the relevant role of these two proteins in Na+ homeostasis, the emphasis of this review is on recent developments regarding the cardiac Na+/Ca2+ exchanger (NCX1) and Na+/K+ pump and the controversies that still persist in the field. PMID:25772291

Contributions of chemical and diffusive exchange to T1ρ dispersion.

PubMed

Cobb, Jared Guthrie; Xie, Jingping; Gore, John C

2013-05-01

Variations in local magnetic susceptibility may induce magnetic field gradients that affect the signals acquired for MR imaging. Under appropriate diffusion conditions, such fields produce effects similar to slow chemical exchange. These effects may also be found in combination with other chemical exchange processes at multiple time scales. We investigate these effects with simulations and measurements to determine their contributions to rotating frame (R1ρ ) relaxation in model systems. Simulations of diffusive and chemical exchange effects on R1ρ dispersion were performed using the Bloch equations. Additionally, R1ρ dispersion was measured in suspensions of Sephadex and latex beads with varying spin locking fields at 9.4 T. A novel analysis method was used to iteratively fit for apparent chemical and diffusive exchange rates with a model by Chopra et al. Single- and double-inflection points in R1ρ dispersion profiles were observed, respectively, in simulations of slow diffusive exchange alone and when combined with rapid chemical exchange. These simulations were consistent with measurements of R1ρ in latex bead suspensions and small-diameter Sephadex beads that showed single- and double-inflection points, respectively. These observations, along with measurements following changes in temperature and pH, are consistent with the combined effects of slow diffusion and rapid -OH exchange processes. Copyright © 2012 Wiley Periodicals, Inc.

The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

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

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-01-15

The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities,more » such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics.« less

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

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

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

Al-Hamdani, Yasmine S.; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

76 FR 617 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing and Immediate...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-05

... orders in the Exchange's system. This schedule is known as the DMM Capital Commitment Schedule (``CCS'').\\9\\ CCS provides the Display Book [supreg] \\10\\ with the amount of shares that the DMM is willing to trade at price points outside, at and inside the Exchange Best Bid or Best Offer (``BBO''). CCS interest...

Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

PubMed

Kohut, Sviataslau V; Staroverov, Viktor N

2013-10-28

The exchange-correlation potential of Kohn-Sham density-functional theory, vXC(r), can be thought of as an electrostatic potential produced by the static charge distribution qXC(r) = -(1∕4π)∇(2)vXC(r). The total exchange-correlation charge, QXC = ∫qXC(r) dr, determines the rate of the asymptotic decay of vXC(r). If QXC ≠ 0, the potential falls off as QXC∕r; if QXC = 0, the decay is faster than coulombic. According to this rule, exchange-correlation potentials derived from standard generalized gradient approximations (GGAs) should have QXC = 0, but accurate numerical calculations give QXC ≠ 0. We resolve this paradox by showing that the charge density qXC(r) associated with every GGA consists of two types of contributions: a continuous distribution and point charges arising from the singularities of vXC(r) at each nucleus. Numerical integration of qXC(r) accounts for the continuous charge but misses the point charges. When the point-charge contributions are included, one obtains the correct QXC value. These findings provide an important caveat for attempts to devise asymptotically correct Kohn-Sham potentials by modeling the distribution qXC(r).

Impacts of differing aerodynamic resistance formulae on modeled energy exchange at the above-canopy/within-canopy/soil interface

USDA-ARS?s Scientific Manuscript database

Application of the Two-Source Energy Balance (TSEB) Model using land surface temperature (LST) requires aerodynamic resistance parameterizations for the flux exchange above the canopy layer, within the canopy air space and at the soil/substrate surface. There are a number of aerodynamic resistance f...

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

Heat exchanger design for hot air ericsson-brayton piston engine

NASA Astrophysics Data System (ADS)

Ďurčanský, P.; Lenhard, R.; Jandačka, J.

2014-03-01

One of the solutions without negative consequences for the increasing energy consumption in the world may be use of alternative energy sources in micro-cogeneration. Currently it is looking for different solutions and there are many possible ways. Cogeneration is known for long time and is widely used. But the installations are often large and the installed output is more suitable for cities or industry companies. When we will speak about decentralization, the small machines have to be used. The article deals with the principle of hot-air engines, their use in combined heat and electricity production from biomass and with heat exchangers as primary energy transforming element. In the article is hot air engine presented as a heat engine that allows the conversion of heat into mechanical energy while heat supply can be external. In the contribution are compared cycles of hot-air engine. Then are compared suitable heat exchangers for use with hot air Ericsson-Brayton engine. In the final part is proposal of heat exchanger for use in closed Ericsson-Brayton cycle.

Excitation energies of molecules within time-independent density functional theory

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

Hemanadhan, M., E-mail: hemanadh@iitk.ac.in; Harbola, Manoj K., E-mail: hemanadh@iitk.ac.in

2014-04-24

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

Excitation energies of molecules within time-independent density functional theory

NASA Astrophysics Data System (ADS)

Hemanadhan, M.; Harbola, Manoj K.

2014-04-01

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N2 and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N2 molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

[Energy demand of track-and-field weight throwers].

PubMed

Shubin, V I; Laricheva, K A; Ialovaia, N I; Kir'ianov, G G; Mikhaliuk, E L

1979-01-01

In sportsmen-throwers the matinal exchange of rest in conditions of sport gatherings is found to be fairly high. The energy spent in a single training comprised 723--910 kcal in women and 829--975 kcal in men. In these conditions the diurnal energy spent by throwers, was 4000--4500 kcal in women and 4500--5000 kcal in men. The energy spent for the rest exchange and physical trainings comprised 70--80 per cent of the entire energy spent by the throwers in 24 hours. The caloric value of the diurnal ration was in the range of 4000--5000 kcal.

Methods of forming thermal management systems and thermal management methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2012-06-05

A thermal management system for a vehicle includes a heat exchanger having a thermal energy storage material provided therein, a first coolant loop thermally coupled to an electrochemical storage device located within the first coolant loop and to the heat exchanger, and a second coolant loop thermally coupled to the heat exchanger. The first and second coolant loops are configured to carry distinct thermal energy transfer media. The thermal management system also includes an interface configured to facilitate transfer of heat generated by an internal combustion engine to the heat exchanger via the second coolant loop in order to selectively deliver the heat to the electrochemical storage device. Thermal management methods are also provided.

Orange Button Solar Data Exchange | Energy Analysis | NREL

Science.gov Websites

Orange Button Solar Data Exchange Orange Button Solar Data Exchange The new Orange Button Solar Data Exchange tool serves as an online resource for the solar industry to share, sell, or retrieve solar data and connect with colleagues. Screenshot image of Orange Button data website home page. The

Full On-Device Stay Points Detection in Smartphones for Location-Based Mobile Applications

PubMed Central

Pérez-Torres, Rafael; Torres-Huitzil, César; Galeana-Zapién, Hiram

2016-01-01

The tracking of frequently visited places, also known as stay points, is a critical feature in location-aware mobile applications as a way to adapt the information and services provided to smartphones users according to their moving patterns. Location based applications usually employ the GPS receiver along with Wi-Fi hot-spots and cellular cell tower mechanisms for estimating user location. Typically, fine-grained GPS location data are collected by the smartphone and transferred to dedicated servers for trajectory analysis and stay points detection. Such Mobile Cloud Computing approach has been successfully employed for extending smartphone’s battery lifetime by exchanging computation costs, assuming that on-device stay points detection is prohibitive. In this article, we propose and validate the feasibility of having an alternative event-driven mechanism for stay points detection that is executed fully on-device, and that provides higher energy savings by avoiding communication costs. Our solution is encapsulated in a sensing middleware for Android smartphones, where a stream of GPS location updates is collected in the background, supporting duty cycling schemes, and incrementally analyzed following an event-driven paradigm for stay points detection. To evaluate the performance of the proposed middleware, real world experiments were conducted under different stress levels, validating its power efficiency when compared against a Mobile Cloud Computing oriented solution. PMID:27754388

Analysis of electrical-field-dependent Dzyaloshinskii-Moriya interaction and magnetocrystalline anisotropy in a two-dimensional ferromagnetic monolayer

NASA Astrophysics Data System (ADS)

Liu, Jie; Shi, Mengchao; Lu, Jiwu; Anantram, M. P.

2018-02-01

We analyze the impacts of the electric field on the Dzyaloshinskii-Moriya interaction, magnetocrystalline anisotropy, and intrinsic ferromagnetism of the recently discovered two-dimensional ferromagnetic chromium tri-iodide (Cr I3 ) monolayer, by combining density functional theory and Monte Carlo simulations. By taking advantage of the counterbalancing effects of anisotropic symmetric exchange energy and antisymmetric exchange energy, it is shown that the intrinsic ferromagnetism can be manipulated by externally applied off-plane electric fields. The results quantitatively reveal the impacts of off-plane electric field on the lattice structure, magnetic anisotropy energy, symmetric and antisymmetric exchange energies, Curie temperature, magnetic hysteresis, and coercive field. The physical mechanism of all-electrical control of magnetism proposed here is useful for creating next-generation magnetic device technologies based on the recently discovered two-dimensional ferromagnetic crystals.

Study of thermal energy storage using fluidized bed heat exchangers

NASA Technical Reports Server (NTRS)

Weast, T. E.; Shannon, L. J.; Ananth, K. P.

1980-01-01

The technical and economic feasibility of fluid bed heat exchangers (FBHX) for thermal energy storage (TES) in waste heat recovery applications is assessed by analysis of two selected conceptual systems, the rotary cement kiln and the electric arc furnace. It is shown that the inclusion of TES in the energy recovery system requires that the difference in off-peak and on-peak energy rates be large enough so that the value of the recovered energy exceeds the value of the stored energy by a wide enough margin to offset parasitic power and thermal losses. Escalation of on-peak energy rates due to fuel shortages could make the FBHX/TES applications economically attractive in the future.

Fault-Tolerant Heat Exchanger

NASA Technical Reports Server (NTRS)

Izenson, Michael G.; Crowley, Christopher J.

2005-01-01

A compact, lightweight heat exchanger has been designed to be fault-tolerant in the sense that a single-point leak would not cause mixing of heat-transfer fluids. This particular heat exchanger is intended to be part of the temperature-regulation system for habitable modules of the International Space Station and to function with water and ammonia as the heat-transfer fluids. The basic fault-tolerant design is adaptable to other heat-transfer fluids and heat exchangers for applications in which mixing of heat-transfer fluids would pose toxic, explosive, or other hazards: Examples could include fuel/air heat exchangers for thermal management on aircraft, process heat exchangers in the cryogenic industry, and heat exchangers used in chemical processing. The reason this heat exchanger can tolerate a single-point leak is that the heat-transfer fluids are everywhere separated by a vented volume and at least two seals. The combination of fault tolerance, compactness, and light weight is implemented in a unique heat-exchanger core configuration: Each fluid passage is entirely surrounded by a vented region bridged by solid structures through which heat is conducted between the fluids. Precise, proprietary fabrication techniques make it possible to manufacture the vented regions and heat-conducting structures with very small dimensions to obtain a very large coefficient of heat transfer between the two fluids. A large heat-transfer coefficient favors compact design by making it possible to use a relatively small core for a given heat-transfer rate. Calculations and experiments have shown that in most respects, the fault-tolerant heat exchanger can be expected to equal or exceed the performance of the non-fault-tolerant heat exchanger that it is intended to supplant (see table). The only significant disadvantages are a slight weight penalty and a small decrease in the mass-specific heat transfer.

A strategy for high specific power pyroelectric energy harvesting from a fluid source

NASA Astrophysics Data System (ADS)

Maheux, E.; Hrebtov, M. Yu.; Sukhorukov, G.; Kozyulin, N. N.; Bobrov, M. S.; Dobroselsky, K. G.; Chikishev, L. M.; Dulin, V. M.; Yudin, P. V.

2017-12-01

Conversion of waste heat into usable electricity is now one of the important strategies for saving natural resources and minimizing impact on the environment. In contrast to Seebeck devices, utilizing a temperature gradient, pyroelectric scavengers use temporal temperature oscillations. Here, optimal strategies for pyroelectric energy harvesting are theoretically investigated from the point of view of non-stationary heat exchange for the application-relevant case of harvesting with a pyroelectric lamella from a fluid heat source. It is shown that for a fixed lamella thickness by choosing appropriate phase shift between the temperature oscillations and the voltage on the pyroelectric lamella, one can effectively operate at high frequencies and achieve a two to three-fold increase in specific power with respect to the classical Olsen cycle. A further increase in specific power is achieved by thinning down the lamella. For devices with a thickness down to a few hundreds of nanometers, specific power linearly increases with the inverse thickness. Further scaling down of the device is hampered with the heat exchange in the boundary layer. Our simulations for a representative pyroelectric Pb(Zr0,5Ti0,5)O3 predict harvestable powers of the order of kW/kg for a device with a thickness in the range from 100 nm to 1 μm, operating at hundreds of Hz.

75 FR 14223 - Self-Regulatory Organizations; Notice of Filing and Immediate Effectiveness of Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-24

... Exchange's system. This schedule is known as the DMM Capital Commitment Schedule (``CCS'').\\12\\ CCS... points outside, at and inside the Exchange BBO. CCS interest is separate and distinct from other DMM...

Comparison among methods of effective energy evaluation of corn silage for beef cattle.

PubMed

Wei, Ming; Chen, Zhiqiang; Wei, Shengjuan; Geng, Guangduo; Yan, Peishi

2018-06-01

This study was conducted to compare different methods on effective energy evaluation of corn silage for beef cattle. Twenty Wandong bulls (Chinese indigenous yellow cattle) with initial body weight of 281±15.6 kg, were assigned to 1 of 5 dietary treatments with 4 animals per treatment in a randomized complete block design. Five dietary treatments included group 1 with corn silage only diet, group 2 with corn silage-concentrate basal diet (BD) and 3 groups with 3 test diets, which were the BD partly substituted by corn silage at 10%, 30%, and 60%. The total collection digestion trial was conducted for 5 d for each block after a 10-d adaptation period, and then an open-circuit respiratory cage was used to measure the gas exchange of each animal in a consecutive 4-d period. The direct method-derived metabolizable energy and net energy of corn silage were 8.86 and 5.15 MJ/kg dry matter (DM), expressed as net energy requirement for maintenance and gain were 5.28 and 2.90 MJ/kg DM, respectively; the corresponding regression method-derived estimates were 8.96, 5.34, 5.37, and 2.98 MJ/kg DM, respectively. The direct method-derived estimates were not different (p>0.05) from those obtained using the regression method. Using substitution method, the nutrient apparent digestibility and effective energy values of corn silage varied with the increased corn silage substitution ratio (p<0.05). In addition, the corn silage estimates at the substitution ratio of 30% were similar to those estimated by direct and regression methods. In determining the energy value of corn silage using substitution method, there was a discrepancy between different substitution ratios, and the substitution ratio of 30% was more appropriate than 10% or 60% in the current study. The regression method based on multiple point substitution was more appropriate than single point substitution on energy evaluation of feedstuffs for beef cattle.

Contemporary instrumentation and application of charge exchange neutral particle diagnostics in magnetic fusion energy experiments.

PubMed

Medley, S S; Donné, A J H; Kaita, R; Kislyakov, A I; Petrov, M P; Roquemore, A L

2008-01-01

An overview of the developments postcirca 1980s in the instrumentation and application of charge exchange neutral particle diagnostics on magnetic fusion energy experiments is presented. First, spectrometers that employ only electric fields and hence provide ion energy resolution but not mass resolution are discussed. Next, spectrometers that use various geometrical combinations of both electric and magnetic fields to provide both energy and mass resolutions are reviewed. Finally, neutral particle diagnostics based on utilization of time-of-flight techniques are presented.

Heat pump with freeze-up prevention

DOEpatents

Ecker, Amir L.

1981-01-01

What is disclosed is a heat pump apparatus for conditioning a fluid characterized by a fluid handler and path for circulating the fluid in heat exchange relationship with a refrigerant fluid; at least two refrigerant heat exchangers, one for effecting heat exchange with the fluid and a second for effecting heat exchange between refrigerant and a heat exchange fluid and the ambient air; a compressor for efficiently compressing the refrigerant; at least one throttling valve for throttling liquid refrigerant; a refrigerant circuit; refrigerant; a source of heat exchange fluid; heat exchange fluid circulating device and heat exchange fluid circuit for circulating the heat exchange fluid in heat exchange relationship with the refrigerant; and valves or switches for selecting the heat exchangers and direction of flow of the refrigerant therethrough for selecting a particular mode of operation. The heat exchange fluid prevents freeze up of the second heat exchanger by keeping the temperature above the dew point; and, optionally, provides heat for efficient operation.

The nature of three-body interactions in DFT: Exchange and polarization effects

NASA Astrophysics Data System (ADS)

Hapka, Michał; Rajchel, Łukasz; Modrzejewski, Marcin; Schäffer, Rainer; Chałasiński, Grzegorz; Szcześniak, Małgorzata M.

2017-08-01

We propose a physically motivated decomposition of density functional theory (DFT) 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the wave function of the trimer and is found to be challenging for density functional approximations (DFAs). The remaining density-deformation nonadditivity is less dependent upon the DFAs. Numerical demonstration is carried out for rare gas atom trimers, Ar2-HX (X = F, Cl) complexes, and small hydrogen-bonded and van der Waals molecular systems. None of the tested semilocal, hybrid, and range-separated DFAs properly accounts for the nonadditive exchange in dispersion-bonded trimers. By contrast, for hydrogen-bonded systems, range-separated DFAs achieve a qualitative agreement to within 20% of the reference exchange energy. A reliable performance for all systems is obtained only when the monomers interact through the Hartree-Fock potential in the dispersion-free Pauli blockade scheme. Additionally, we identify the nonadditive second-order exchange-dispersion energy as an important but overlooked contribution in force-field-like dispersion corrections. Our results suggest that range-separated functionals do not include this component, although semilocal and global hybrid DFAs appear to imitate it in the short range.

Spin-exchange effects in elastic electron-radical collisions

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

Fujimoto, M. M.; Michelin, S. E.; Iga, I.

2006-01-15

This work presents a theoretical investigation on the spin-exchange effects in the low-energy elastic electron-C{sub 2}O radical collisions. Spin-polarization differential and integral cross sections calculated in the 1-10-eV energy range are reported. Our calculation has shown that the exchange between the scattering and unpaired target electron is strongly influenced by the occurrence of shape resonances. More specifically, our calculated rotationally summed spin-polarization fractions show significant deviation from unity in the resonance region. An analysis of the contributions from individual rotational transitions is also made.

Rates and mechanism of fluoride and water exchange in UO(2)F(5)(3-) and [UO(2)F(4)(H(2)O)](2-) studied by NMR spectroscopy and wave function based methods.

PubMed

Vallet, Valérie; Wahlgren, Ulf; Szabó, Zoltán; Grenthe, Ingmar

2002-10-21

The reaction mechanism for the exchange of fluoride in UO(2)F(5)(3-) and UO(2)F(4)(H(2)O)(2-) has been investigated experimentally using (19)F NMR spectroscopy at -5 degrees C, by studying the line broadening of the free fluoride, UO(2)F(4)(2-)(aq) and UO(2)F(5)(3-), and theoretically using quantum chemical methods to calculate the activation energy for different pathways. The new experimental data allowed us to make a more detailed study of chemical equilibria and exchange mechanisms than in previous studies. From the integrals of the different individual peaks in the new NMR spectra, we obtained the stepwise stability constant K(5) = 0.60 +/- 0.05 M(-1) for UO(2)F(5)(3-). The theoretical results indicate that the fluoride exchange pathway of lowest activation energy, 71 kJ/mol, in UO(2)F(5)(3-) is water assisted. The pure dissociative pathway has an activation energy of 75 kJ/mol, while the associative mechanism can be excluded as there is no stable UO(2)F(6)(4-) intermediate. The quantum chemical calculations have been made at the SCF/MP2 levels, using a conductor-like polarizable continuum model (CPCM) to describe the solvent. The effects of different model assumptions on the activation energy have been studied. The activation energy is not strongly dependent on the cavity size or on interactions between the complex and Na(+) counterions. However, the solvation of the complex and the leaving fluoride results in substantial changes in the activation energy. The mechanism for water exchange in UO(2)F(4)(H(2)O)(2-) has also been studied. We could eliminate the associative mechanism, the dissociative mechanism had the lowest activation energy, 39 kJ/mol, while the interchange mechanism has an activation energy that is approximately 50 kJ/mol higher.

Recent progress of magnetic reconnection research in the MAST spherical tokamak

NASA Astrophysics Data System (ADS)

Tanabe, Hiroshi

2016-10-01

In the last three years, magnetic reconnection research in the MAST spherical tokamak achieved major progress by use of new 32 chord ion Doppler tomography, 130 channel YAG- and 300 channel Ruby-Thomson scattering diagnostics. In addition to the significant plasma heating up to 1 keV, detailed full temperature profile measurements including the diffusion region have been achieved for the first time. 2D imaging measurements of Ti and Te profiles have revealed that magnetic reconnection mostly heats ions globally in the downstream region of outflow jet and electrons locally at the X-point. The higher toroidal field in MAST (Bt > 0.3 T) strongly inhibits cross-field thermal transport scaling as 1 /Bt2 and the characteristic peaked Te profile at the X point is sustained on a millisecond time scale. In contrast, ions are mostly heated in the downstream region of outflow acceleration inside the current sheet width (c /ωpi 0.1 m) and around the stagnation point formed by reconnected flux mostly by viscosity dissipation and shock-like compressional damping of the outflow jet. Toroidal confinement also contributes to the characteristic Ti profile, forming a ring structure aligned with the closed flux surface. There is an effective confinement of the downstream thermal energy due to a thick layer of reconnected flux. The characteristic structure is sustained for longer than an ion-electron energy relaxation time (τeiE 4 - 11 ms) and the energy exchange between ions and electrons contributes to the bulk electron heating in the downstream region. The toroidal guide field mostly contributes to the formation of a localized electron heating structure at the X-point but not to bulk ion heating downstream. This work was supported by Grant-in-Aid for Scientific Research 15H05750, 15K14279 and 15K20921.

Synthesis and Structure-Conductivity Relationship of Polystyrene-block-Poly(vinyl benzyl trimethylammonium) for Alkaline Anion Exchange Membrane Fuel Cells

DTIC Science & Technology

2012-01-01

Proton exchange membrane fuel cells ( PEMFCs ), which convert chemical energy to electrical energy through redox reactions, have been developed as...platinum)-based electrocata- lysts, the commercialization of PEMFCs is still limited. Addi- tionally, oxygen reduction and fuel (hydrogen or alcohol) oxi...These are serious obstacles to the extensive adoption of PEMFCs as energy devices.4 An alkaline fuel cell (AFC) uses potassium hydroxide as a liq- uid

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration.

PubMed

Soniat, Marielle; Rogers, David M; Rempe, Susan B

2015-07-14

A challenge in density functional theory is developing functionals that simultaneously describe intermolecular electron correlation and electron delocalization. Recent exchange-correlation functionals address those two issues by adding corrections important at long ranges: an atom-centered pairwise dispersion term to account for correlation and a modified long-range component of the electron exchange term to correct for delocalization. Here we investigate how those corrections influence the accuracy of binding free energy predictions for sodium-water clusters. We find that the dual-corrected ωB97X-D functional gives cluster binding energies closest to high-level ab initio methods (CCSD(T)). Binding energy decomposition shows that the ωB97X-D functional predicts the smallest ion-water (pairwise) interaction energy and larger multibody contributions for a four-water cluster than most other functionals - a trend consistent with CCSD(T) results. Also, ωB97X-D produces the smallest amounts of charge transfer and the least polarizable waters of the density functionals studied, which mimics the lower polarizability of CCSD. When compared with experimental binding free energies, however, the exchange-corrected CAM-B3LYP functional performs best (error <1 kcal/mol), possibly because of its parametrization to experimental formation enthalpies. For clusters containing more than four waters, "split-shell" coordination must be considered to obtain accurate free energies in comparison with experiment.

Numerical Calculation and Exergy Equations of Spray Heat Exchanger Attached to a Main Fan Diffuser

NASA Astrophysics Data System (ADS)

Cui, H.; Wang, H.; Chen, S.

2015-04-01

In the present study, the energy depreciation rule of spray heat exchanger, which is attached to a main fan diffuser, is analyzed based on the second law of thermodynamics. Firstly, the exergy equations of the exchanger are deduced. The equations are numerically calculated by the fourth-order Runge-Kutta method, and the exergy destruction is quantitatively effected by the exchanger structure parameters, working fluid (polluted air, i.e., PA; sprayed water, i.e., SW) initial state parameters and the ambient reference parameters. The results are showed: (1) heat transfer is given priority to latent transfer at the bottom of the exchanger, and heat transfer of convection and is equivalent to that of condensation in the upper. (2) With the decrease of initial temperature of SW droplet, the decrease of PA velocity or the ambient reference temperature, and with the increase of a SW droplet size or initial PA temperature, exergy destruction both increase. (3) The exergy efficiency of the exchanger is 72.1 %. An approach to analyze the energy potential of the exchanger may be provided for engineering designs.

Battle Keeps Solar Energy in Receiver

NASA Technical Reports Server (NTRS)

Mcdougal, A. R.; Hale, R. R.

1982-01-01

Mirror structure in solar concentrator reduces heat loss by reflection and reradiation. Baffle reflects entering rays back and forth in solar-concentrator receiver until they reach heat exchanger. Similarly, infrared energy reradiated by heat exchanger is prevented from leaving receiver. Surfaces of baffle and inside wall of receiver are polished and highly reflective at solar and infrared wavelengths.

Impact of aerodynamic resistance formulations used in two-source modeling of energy exchange from the soil and vegetation using land surface temperature

USDA-ARS?s Scientific Manuscript database

Application of the Two-Source Energy Balance (TSEB) Model using land surface temperature (LST) requires aerodynamic resistance parameterizations for the flux exchange above the canopy layer, within the canopy air space and at the soil/substrate surface. There are a number of aerodynamic resistance f...

Using carbon emissions, oxygen consumption, and energy retention estimates to calculate dietary energy partitioning and estimate forage intake by beef steers

USDA-ARS?s Scientific Manuscript database

Take home Message: Estimating ME intake by grazing cattle seems possible using respiration gas exchange estimates. Introduction: We hypothesized that carbon dioxide, methane, and oxigen exchange estimates in breath clouds could be used as biomarkers to ultimately estimate dry matter intake in grazi...

Relationships between firing pattern, fuel consumption, and turbulence and energy exchange during prescribed fires

Treesearch

Kenneth L. ​Clark; Michael Gallagher; Warren E. Heilman; Nicholas Skowronski; Eric Mueller; Albert. Simeoni

2017-01-01

Fuel loading and consumption during prescribed fires are well-characterized for many pine-dominated forests, but relationships between firing practices, consumption of specific fuel components, and above-canopy turbulence and energy exchange have received less attention (Ottmar et al. 2016, Clements et al. 2016). However, quantitative information on how firing patterns...

75 FR 36128 - Green Energy Resources, Inc.; Order of Suspension of Trading

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-24

... Suspension of Trading June 22, 2010. It appears to the Securities and Exchange Commission that there is a... a suspension of trading in the securities of Green Energy. Therefore, it is ordered, pursuant to Section 12(k) of the Securities Exchange Act of 1934, that trading in the securities of the above-listed...

Solar hot water system installed at Day's Inn Motel, Savannah, Georgia

NASA Technical Reports Server (NTRS)

1980-01-01

The Solar System was designed to provide 50 percent of the total Domestic Hot Water (DHW) demand. Liquid Flat Plate Collectors (900 square feet) are used for the collector subsystem. The collector subsystem is closed loop, using 50 percent Ethylene Glycol solution antifreeze for freeze protection. The 1,000 gallon fiber glass storage tank contains two heat exchangers. One of the heat exchangers heats the storage tank with the collector solar energy. The other heat exchanger preheats the cold supply water as it passes through on the way to the Domestic Hot Water (DHW) tank heaters. Electrical energy supplements the solar energy for the DHW. The Collector Mounting System utilizes guy wires to structurally tie the collector array to the building.

The development of two Broadband Vibration Energy Harvesters (BVEH) with adaptive conversion electronics

NASA Astrophysics Data System (ADS)

Clingman, Dan J.; Thiesen, Jack

2017-04-01

Historically, piezoelectric vibration energy harvesters have been limited to operation at a single, structurally resonant frequency. A piezoceramic energy harvester, such as a bimorph beam, operating at structural resonance exchanges energy between dynamic and strain regimes. This energy exchange increases the coupling between piezoceramic deformation and electrical charge generation. Two BVEH mechanisms are presented that exploit strain energy management to reduce inertial forces needed to deform the piezoceramic, thus increasing the coupling between structural and electrical energy conversion over a broadband vibration spectrum. Broadband vibration excitation produces a non-sinusoidal electrical wave form from the BVEH device. An adaptive energy conversion circuit was developed that exploits a buck converter to capture the complex waveform energy in a form easily used by standard electrical components.

Foundation Heat Exchanger Final Report: Demonstration, Measured Performance, and Validated Model and Design Tool

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

Hughes, Patrick; Im, Piljae

2012-04-01

Geothermal heat pumps, sometimes called ground-source heat pumps (GSHPs), have been proven capable of significantly reducing energy use and peak demand in buildings. Conventional equipment for controlling the temperature and humidity of a building, or supplying hot water and fresh outdoor air, must exchange energy (or heat) with the building's outdoor environment. Equipment using the ground as a heat source and heat sink consumes less non-renewable energy (electricity and fossil fuels) because the earth is cooler than outdoor air in summer and warmer in winter. The most important barrier to rapid growth of the GSHP industry is high first costmore » of GSHP systems to consumers. The most common GSHP system utilizes a closed-loop ground heat exchanger. This type of GSHP system can be used almost anywhere. There is reason to believe that reducing the cost of closed-loop systems is the strategy that would achieve the greatest energy savings with GSHP technology. The cost premium of closed-loop GSHP systems over conventional space conditioning and water heating systems is primarily associated with drilling boreholes or excavating trenches, installing vertical or horizontal ground heat exchangers, and backfilling the excavations. This project investigates reducing the cost of horizontal closed-loop ground heat exchangers by installing them in the construction excavations, augmented when necessary with additional trenches. This approach applies only to new construction of residential and light commercial buildings or additions to such buildings. In the business-as-usual scenario, construction excavations are not used for the horizontal ground heat exchanger (HGHX); instead the HGHX is installed entirely in trenches dug specifically for that purpose. The potential cost savings comes from using the construction excavations for the installation of ground heat exchangers, thereby minimizing the need and expense of digging additional trenches. The term foundation heat exchanger (FHX) has been coined to refer exclusively to ground heat exchangers installed in the overcut around the basement walls. The primary technical challenge undertaken by this project was the development and validation of energy performance models and design tools for FHX. In terms of performance modeling and design, ground heat exchangers in other construction excavations (e.g., utility trenches) are no different from conventional HGHX, and models and design tools for HGHX already exist. This project successfully developed and validated energy performance models and design tools so that FHX or hybrid FHX/HGHX systems can be engineered with confidence, enabling this technology to be applied in residential and light commercial buildings. The validated energy performance model also addresses and solves another problem, the longstanding inadequacy in the way ground-building thermal interaction is represented in building energy models, whether or not there is a ground heat exchanger nearby. Two side-by-side, three-level, unoccupied research houses with walkout basements, identical 3,700 ft{sup 2} floor plans, and hybrid FHX/HGHX systems were constructed to provide validation data sets for the energy performance model and design tool. The envelopes of both houses are very energy efficient and airtight, and the HERS ratings of the homes are 44 and 45 respectively. Both houses are mechanically ventilated with energy recovery ventilators, with space conditioning provided by water-to-air heat pumps with 2 ton nominal capacities. Separate water-to-water heat pumps with 1.5 ton nominal capacities were used for water heating. In these unoccupied research houses, human impact on energy use (hot water draw, etc.) is simulated to match the national average. At House 1 the hybrid FHX/HGHX system was installed in 300 linear feet of excavation, and 60% of that was construction excavation (needed to construct the home). At House 2 the hybrid FHX/HGHX system was installed in 360 feet of excavation, 50% of which was construction excavation. There are six pipes in all excavations (three parallel circuits - out and back), and the multiple instances of FHX and/or HGHX are all connected in series. The working fluid is 20% by weight propylene glycol in water. Model and design tool development was undertaken in parallel with constructing the houses, installing instrumentation, and monitoring performance for a year. Several detailed numerical models for FHX were developed as part of the project. Essentially the project team was searching for an energy performance model accurate enough to achieve project objectives while also having sufficient computational efficiency for practical use in EnergyPlus. A 3-dimensional, dual-coordinate-system, finite-volume model satisfied these criteria and was included in the October 2011 EnergyPlus Version 7 public release after being validated against measured data.« less

Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer

NASA Astrophysics Data System (ADS)

Lacivita, Valentina; Rèrat, Michel; Orlando, Roberto; Ferrero, Mauro; Dovesi, Roberto

2012-03-01

The longitudinal polarizability, αxx, and second hyperpolarizability, γxxxx, of polyacetylene are evaluated by using the coupled perturbed Hartree-Fock/Kohn-Sham (HF/KS) scheme as implemented in the periodic CRYSTAL code and a split valence type basis set. Four different density functionals, namely local density approximation (LDA) (pure local), Perdew-Becke-Ernzerhof (PBE) (gradient corrected), PBE0, and B3LYP (hybrid), and the Hartree-Fock Hamiltonian are compared. It is shown that very tight computational conditions must be used to obtain well converged results, especially for γxxxx, that is, very sensitive to the number of k points in reciprocal space when the band gap is small (as for LDA and PBE), and to the extension of summations of the exact exchange series (HF and hybrids). The band gap in LDA is only 0.01 eV: at least 300 k points are required to obtain well converged total energy and equilibrium geometry, and 1200 for well converged optical properties. Also, the exchange series convergence is related to the band gap. The PBE0 band gap is as small as 1.4 eV and the exchange summation must extend to about 130 Å from the origin cell. Total energy, band gap, equilibrium geometry, polarizability, and second hyperpolarizability of oligomers -(C2H2)m-, with m up to 50 (202 atoms), and of the polymer have been compared. It turns out that oligomers of that length provide an extremely poor representation of the infinite chain polarizability and hyperpolarizability when the gap is smaller than 0.2 eV (that is, for LDA and PBE). Huge differences are observed on αxx and γxxxx of the polymer when different functionals are used, that is in connection to the well-known density functional theory (DFT) overshoot, reported in the literature about short oligomers: for the infinite model the ratio between LDA (or PBE) and HF becomes even more dramatic (about 500 for αxx and 1010 for γxxxx). On the basis of previous systematic comparisons of results obtained with various approaches including DFT, HF, Moller-Plesset (MP2) and coupled cluster for finite chains, we can argue that, for the infinite chain, the present HF results are the most reliable.

Proton transfer pathways, energy landscape, and kinetics in creatine-water systems.

PubMed

Ivchenko, Olga; Whittleston, Chris S; Carr, Joanne M; Imhof, Petra; Goerke, Steffen; Bachert, Peter; Wales, David J

2014-02-27

We study the exchange processes of the metabolite creatine, which is present in both tumorous and normal tissues and has NH2 and NH groups that can transfer protons to water. Creatine produces chemical exchange saturation transfer (CEST) contrast in magnetic resonance imaging (MRI). The proton transfer pathway from zwitterionic creatine to water is examined using a kinetic transition network constructed from the discrete path sampling approach and an approximate quantum-chemical energy function, employing the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. The resulting potential energy surface is visualized by constructing disconnectivity graphs. The energy landscape consists of two distinct regions corresponding to the zwitterionic creatine structures and deprotonated creatine. The activation energy that characterizes the proton transfer from the creatine NH2 group to water was determined from an Arrhenius fit of rate constants as a function of temperature, obtained from harmonic transition state theory. The result is in reasonable agreement with values obtained in water exchange spectroscopy (WEX) experiments.

High energy density rechargeable magnesium battery using earth-abundant and non-toxic elements

PubMed Central

Orikasa, Yuki; Masese, Titus; Koyama, Yukinori; Mori, Takuya; Hattori, Masashi; Yamamoto, Kentaro; Okado, Tetsuya; Huang, Zhen-Dong; Minato, Taketoshi; Tassel, Cédric; Kim, Jungeun; Kobayashi, Yoji; Abe, Takeshi; Kageyama, Hiroshi; Uchimoto, Yoshiharu

2014-01-01

Rechargeable magnesium batteries are poised to be viable candidates for large-scale energy storage devices in smart grid communities and electric vehicles. However, the energy density of previously proposed rechargeable magnesium batteries is low, limited mainly by the cathode materials. Here, we present new design approaches for the cathode in order to realize a high-energy-density rechargeable magnesium battery system. Ion-exchanged MgFeSiO4 demonstrates a high reversible capacity exceeding 300 mAh·g−1 at a voltage of approximately 2.4 V vs. Mg. Further, the electronic and crystal structure of ion-exchanged MgFeSiO4 changes during the charging and discharging processes, which demonstrates the (de)insertion of magnesium in the host structure. The combination of ion-exchanged MgFeSiO4 with a magnesium bis(trifluoromethylsulfonyl)imide–triglyme electrolyte system proposed in this work provides a low-cost and practical rechargeable magnesium battery with high energy density, free from corrosion and safety problems. PMID:25011939

High energy density rechargeable magnesium battery using earth-abundant and non-toxic elements

NASA Astrophysics Data System (ADS)

Orikasa, Yuki; Masese, Titus; Koyama, Yukinori; Mori, Takuya; Hattori, Masashi; Yamamoto, Kentaro; Okado, Tetsuya; Huang, Zhen-Dong; Minato, Taketoshi; Tassel, Cédric; Kim, Jungeun; Kobayashi, Yoji; Abe, Takeshi; Kageyama, Hiroshi; Uchimoto, Yoshiharu

2014-07-01

Rechargeable magnesium batteries are poised to be viable candidates for large-scale energy storage devices in smart grid communities and electric vehicles. However, the energy density of previously proposed rechargeable magnesium batteries is low, limited mainly by the cathode materials. Here, we present new design approaches for the cathode in order to realize a high-energy-density rechargeable magnesium battery system. Ion-exchanged MgFeSiO4 demonstrates a high reversible capacity exceeding 300 mAh.g-1 at a voltage of approximately 2.4 V vs. Mg. Further, the electronic and crystal structure of ion-exchanged MgFeSiO4 changes during the charging and discharging processes, which demonstrates the (de)insertion of magnesium in the host structure. The combination of ion-exchanged MgFeSiO4 with a magnesium bis(trifluoromethylsulfonyl)imide-triglyme electrolyte system proposed in this work provides a low-cost and practical rechargeable magnesium battery with high energy density, free from corrosion and safety problems.

Development of extraterrestrial intelligence and physical laws

NASA Astrophysics Data System (ADS)

Troitskij, V. S.

This paper considers the restrictions imposed by physical laws on the development of life and intelligence in the form of extraterrestrial civilizations. For this purpose intelligence is defined as the community of intelligent beings, joined by the exchange of mass, energy and information both between themselves and with the external medium. Due to the limitation of the velocity of exchange of information and, in particular, mass and energy exchange, the dimensions of the intelligence cannot exceed some light days, i.e. they are limited by the habitable zone about their star. It is shown that the energy consumption should not exceed the energy output of their star for the sake of preserving the cosmic near-star zone of life from energetic pollution. With the above restrictions of the energy product it takes millions of years to create an omnidirectional beacon-transmitter signals from which would be received by the contemporary antennas in all our Galaxy. It is realistic to create an omnidirectional beacon operating in the range of no more than 100-1000 light years.

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

Diakov, Victor; Brinkman, Gregory; Denholm, Paul

Using production-cost model (PLEXOS), we simulate the Western Interchange (WECC) at several levels of the yearly renewable energy (RE) generation, between 13% and 40% of the total load for the year. We look at the overall energy exchange between a region and the rest of the system (net interchange, NI), and find it useful to examine separately (i) (time-)variable and (ii) year-average components of the NI. Both contribute to inter-regional energy exchange, and are affected by wind and PV generation in the system. We find that net load variability (in relatively large portions of WECC) is the leading factor affectingmore » the variable component of inter-regional energy exchange, and the effect is quantifiable: higher regional net load correlation with the rest of the WECC lowers net interchange variability. Further, as the power mix significantly varies between WECC regions, effects of ‘flexibility import’ (regions ‘borrow’ ramping capability) are also observed.« less

Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

PubMed

Vyboishchikov, Sergei F

2016-12-05

We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be 2+ , and Ne atoms. The variation of the correlation energy with the confinement radius R c is relatively small for the He, Be 2+ , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small R c . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing R c . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small R c . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?

PubMed

Nemykin, Victor N; Hadt, Ryan G; Belosludov, Rodion V; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2007-12-20

A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV-vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree-Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO)-->eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV-vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n-->pi* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n-->pi* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n-->pi* transition in the Q0-2 spectral envelope explains the long-time controversy between the experimentally observed low-intensity transition in the Q0-2 region and previous semiempirical and TDDFT calculations, which were unable to predict any electronic transitions in this area. To prove the conceptual possibility of the presence of several degenerate 1Eu states in the B-band region of PcZn, room-temperature UV-vis and MCD spectra of zinc tetra-tert-butylphthalocyanine (PctZn) in non-coordinating solvents were recorded and analyzed using band deconvolution analysis. It was found that the B-band region of the UV-vis and MCD spectra of PctZn can be easily deconvoluted using six MCD Faraday A-terms and two MCD Faraday B-terms with energies close to those predicted by TDDFT calculations for 1Eu and 1A2u excited states, respectively. Such a good agreement between theory and experiment clearly indicates the possibility of employing a TDDFT approach for the accurate prediction of vertical excitation energies in phthalocyanines within a large energy range.

Thermal energy storage heat exchanger: Molten salt heat exchanger design for utility power plants

NASA Technical Reports Server (NTRS)

Ferarra, A.; Yenetchi, G.; Haslett, R.; Kosson, R.

1977-01-01

The use of thermal energy storage (TES) in the latent heat of molten salts as a means of conserving fossil fuels and lowering the cost of electric power was evaluated. Public utility systems provided electric power on demand. This demand is generally maximum during late weekday afternoons, with considerably lower overnight and weekend loads. Typically, the average demand is only 60% to 80% of peak load. As peak load increases, the present practice is to purchase power from other grid facilities or to bring older less efficient fossil-fuel plants on line which increase the cost of electric power. The widespread use of oil-fired boilers, gas turbine and diesel equipment to meet peaking loads depletes our oil-based energy resources. Heat exchangers utilizing molten salts can be used to level the energy consumption curve. The study begins with a demand analysis and the consideration of several existing modern fossil-fuel and nuclear power plants for use as models. Salts are evaluated for thermodynamic, economic, corrosive, and safety characteristics. Heat exchanger concepts are explored and heat exchanger designs are conceived. Finally, the economics of TES conversions in existing plants and new construction is analyzed. The study concluded that TES is feasible in electric power generation. Substantial data are presented for TES design, and reference material for further investigation of techniques is included.

Energy geotechnics: Advances in subsurface energy recovery, storage, exchange, and waste management

DOE PAGES

McCartney, John S.; Sanchez, Marcelo; Tomac, Ingrid

2016-02-17

Energy geotechnics involves the use of geotechnical principles to understand and engineer the coupled thermo-hydro-chemo-mechanical processes encountered in collecting, exchanging, storing, and protecting energy resources in the subsurface. In addition to research on these fundamental coupled processes and characterization of relevant material properties, applied research is being performed to develop analytical tools for the design and analysis of different geo-energy applications. In conclusion, the aims of this paper are to discuss the fundamental physics and constitutive models that are common to these different applications, and to summarize recent advances in the development of relevant analytical tools.

Energy geotechnics: Advances in subsurface energy recovery, storage, exchange, and waste management

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

McCartney, John S.; Sanchez, Marcelo; Tomac, Ingrid

Energy geotechnics involves the use of geotechnical principles to understand and engineer the coupled thermo-hydro-chemo-mechanical processes encountered in collecting, exchanging, storing, and protecting energy resources in the subsurface. In addition to research on these fundamental coupled processes and characterization of relevant material properties, applied research is being performed to develop analytical tools for the design and analysis of different geo-energy applications. In conclusion, the aims of this paper are to discuss the fundamental physics and constitutive models that are common to these different applications, and to summarize recent advances in the development of relevant analytical tools.

Exchange of NO2 between spruces and the atmosphere is dominated by deposition

NASA Astrophysics Data System (ADS)

Breuninger, C.; Meixner, F. X.; Kesselmeier, J.

2009-04-01

The chemical budget of troposheric ozone is largely determined by the concentration of NOx (NO and NO2), which is in remote areas related to biological activities of soils and vegetation. The atmospheric concentration of NO2 is strongly influenced by the bi-directional exchange between the atmosphere and plants. The exchange depends on stomatal compensations points in close relation to the NO2 concentrations in ambient air. It is accepted that NO2 uptake by plants represents a large NO2 sink, but the magnitude is still unidentified. A better knowledge of compensation point values for the bi-directional NO2 exchange is a matter of recent discussions, as accurate estimates would help to reliably classify vegetation types. In close relation to our previous studies of Betula pendula, Fagus sylvatica, Quercus ilex und Pinus sylvestris we investigated a further representative of conifers, Picea abies, under field and laboratory conditions. The measurements were part of the DFG joined project EGER (ExchanGE processes in mountainous Regions). We used dynamic chambers and a sensitive and highly specific NO-NO2-Analysator. CO¬2 and H2O exchange were measured simultaneously to assess physiological comparative parameters such as photosynthesis, transpiration and stomatal conductance. Additionally O3 concentrations were recorded, to detect and estimate chemical reactions within the chamber. During the measurements the NO2 exchange was obviously dominated by deposition and depended on stomatal conductance.

Discontinuity of the exchange-correlation potential and the functional derivative of the noninteracting kinetic energy as the number of electrons crosses integer boundaries in Li, Be, and B.

PubMed

Morrison, Robert C

2015-01-07

Accurate densities were determined from configuration interaction wave functions for atoms and ions of Li, Be, and B with up to four electrons. Exchange-correlation potentials, Vxc(r), and functional derivatives of the noninteracting kinetic energy, δK[ρ]/δρ(r), obtained from these densities were used to examine their discontinuities as the number of electrons N increases across integer boundaries for N = 1, N = 2, and N = 3. These numerical results are consistent with conclusions that the discontinuities are characterized by a jump in the chemical potential while the shape of Vxc(r) varies continuously as an integer boundary is crossed. The discontinuity of the Vxc(r) is positive, depends on the ionization potential, electron affinity, and orbital energy differences, and the discontinuity in δK[ρ]/δρ(r) depends on the difference between the energies of the highest occupied and lowest unoccupied orbitals. The noninteracting kinetic energy and the exchange correlation energy have been computed for integer and noninteger values of N between 1 and 4.

Damped Mechanical Oscillator: Experiment and Detailed Energy Analysis

NASA Astrophysics Data System (ADS)

Corridoni, Tommaso; D'Anna, Michele; Fuchs, Hans

2014-02-01

The damped oscillator is discussed in every high school textbook or introductory physics course, and a large number of papers are devoted to it in physics didactics journals. Papers typically focus on kinematic and dynamic aspects and less often on energy. Among the latter, some are devoted to the peculiar decreasing behavior of energy characterized by ripples, which can easily be demonstrated by using a dynamic modeling approach.8 In this note we consider an oscillator consisting of a cart running on a horizontal track, two springs, and a damping device created with magnets and a metal plate attached to the cart (Fig. 1). Using sensors and data-acquisition software,9 we measure kinematic quantities and three forces: those of the springs on the cart and, separately, the force between magnets and the plate. A detailed analysis of the energy exchanges between the cart and the interacting parts is obtained. In particular, we show that only the energy exchanges with the magnets are affected by dissipative processes while over a suitable time interval the net energy exchanged between cart and springs equals zero.

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti 4O 7 Magneli phase

DOE PAGES

Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; ...

2016-06-07

The Magneli phase Ti 4O 7 is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom. At low temperatures, it has non-trivial magnetic states very close in energy, driven by electronic exchange and correlation interactions. We have examined three low- lying states, one ferromagnetic and two antiferromagnetic, and calculated their energies as well as Ti spin moment distributions using highly accurate Quantum Monte Carlo methods. We compare our results to those obtained from density functional theory- based methods that include approximate corrections for exchange and correlation.more » Our results confirm the nature of the states and their ordering in energy, as compared with density-functional theory methods. However, the energy differences and spin distributions differ. Here, a detailed analysis suggests that non-local exchange-correlation functionals, in addition to other approximations such as LDA+U to account for correlations, are needed to simultaneously obtain better estimates for spin moments, distributions, energy differences and energy gaps.« less

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

Wright, Alan F.; Modine, Normand A.

We show scaling results for materials of interest in Sandia Radiation-Effects and High-Energy-Density-Physics Mission Areas. Each timing is from a self-consistent calculation for bulk material. Two timings are given: (1) walltime for the construction of the CR exchange operator (Exchange-Operator) and (2) walltime for everything else (non-Exchange-Operator).

46 CFR 151.40-1 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-10-01

... lower energy vapor or its condensate returned to the tank. (2) External heat exchange. A refrigeration... heat exchanger. Refrigeration is not accomplished by direct compression of the cargo. (c) Internal heat exchange. A refrigeration system in which a cooling fluid is passed through heat transfer coils immersed in...

46 CFR 151.40-1 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-10-01

... lower energy vapor or its condensate returned to the tank. (2) External heat exchange. A refrigeration... heat exchanger. Refrigeration is not accomplished by direct compression of the cargo. (c) Internal heat exchange. A refrigeration system in which a cooling fluid is passed through heat transfer coils immersed in...

46 CFR 151.40-1 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-10-01

... lower energy vapor or its condensate returned to the tank. (2) External heat exchange. A refrigeration... heat exchanger. Refrigeration is not accomplished by direct compression of the cargo. (c) Internal heat exchange. A refrigeration system in which a cooling fluid is passed through heat transfer coils immersed in...

46 CFR 151.40-1 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-10-01

... lower energy vapor or its condensate returned to the tank. (2) External heat exchange. A refrigeration... heat exchanger. Refrigeration is not accomplished by direct compression of the cargo. (c) Internal heat exchange. A refrigeration system in which a cooling fluid is passed through heat transfer coils immersed in...

46 CFR 151.40-1 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-10-01

... lower energy vapor or its condensate returned to the tank. (2) External heat exchange. A refrigeration... heat exchanger. Refrigeration is not accomplished by direct compression of the cargo. (c) Internal heat exchange. A refrigeration system in which a cooling fluid is passed through heat transfer coils immersed in...

Self Exchange Bias and Bi-stable Magneto-Resistance States in Amorphous TbFeCo and TbSmFeCo Thin Films

NASA Astrophysics Data System (ADS)

Ma, Chung; Li, Xiaopu; Lu, Jiwei; Poon, Joseph; Comes, Ryan; Devaraj, Arun; Spurgeon, Steven

Amorphous ferrimagetic TbFeCo and TbSmFeCo thin films are found to exhibit strong perpendicular magnetic anisotropy. Self exchange bias effect and bi-stable magneto-resistance states are observed near compensation temperature by magnetic hysteresis loop, anomalous Hall effect and transverse magneto-resistance measurements. Atom probe tomography, scanning transmission electron microscopy, and energy dispersive spectroscopy mapping have revealed two nanoscale amorphous phases with different Tb concentration distributed within the amorphous films. The observed exchange anisotropy originates from the exchange interaction between the two nanoscale amorphous phases. Exchange bias effect is used for increasing stability in spin valves and magnetic tunneling junctions. This study opens up a new platform for using amorphous ferrimagnetic thin films that require no epitaxial growth in nanodevices.. The work was supported by the Defense Threat Reduction Agency Grant and the U.S. Department of Energy.

A Parameter-Free Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems.

PubMed

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-05

The method of constructing semilocal density functional for exchange in two dimensions using one of the premier approaches, i.e., density matrix expansion, is revisited, and an accurate functional is constructed. The form of the functional is quite simple and includes no adjustable semiempirical parameters. In it, the kinetic energy dependent momentum is used to compensate nonlocal effects of the system. The functional is then examined by considering the very well-known semiconductor quantum dot systems. And despite its very simple form, the results obtained for quantum dots containing a higher number of electrons agrees pretty well with that of the standard exact exchange theory. Some of the desired properties relevant for the two-dimensional exchange functional and the lower bound associated with it are also discussed. It is observed that the above parameter-free semilocal exchange functional satisfies most of the discussed conditions.

Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism

NASA Astrophysics Data System (ADS)

Chattaraj, D.

2017-12-01

Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ΔfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be -1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.

Using magnetic charge to understand soft-magnetic materials

NASA Astrophysics Data System (ADS)

Arrott, Anthony S.; Templeton, Terry L.

2018-04-01

This is an overview of what the Landau-Lifshitz-Gilbert equations are doing in soft-magnetic materials with dimensions large compared to the exchange length. The surface magnetic charges try to cancel applied magnetic fields inside the soft magnetic material. The exchange energy tries to reach a minimum while meeting the boundary conditions set by the magnetic charges by using magnetization patterns that have a curl but no divergence. It can almost do this, but it still pays to add some divergence to further lower the exchange energy. There are then both positively and negatively charged regions in the bulk. The unlike charges attract one another, but do not annihilate because they are paid for by the reduction in exchange energy. The micromagnetics of soft magnetic materials is about how those charges rearrange themselves. The topology of magnetic charge distributions presents challenges for mathematicians. No one guessed that they like to form helical patterns of extended multiples of charge density.

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

NASA Astrophysics Data System (ADS)

Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn

2016-12-01

To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations.

Diffusion-Welded Microchannel Heat Exchanger for Industrial Processes

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

Piyush Sabharwall; Denis E. Clark; Michael V. Glazoff

The goal of next generation reactors is to increase energy ef?ciency in the production of electricity and provide high-temperature heat for industrial processes. The ef?cient transfer of energy for industrial applications depends on the ability to incorporate effective heat exchangers between the nuclear heat transport system and the industrial process. The need for ef?ciency, compactness, and safety challenge the boundaries of existing heat exchanger technology. Various studies have been performed in attempts to update the secondary heat exchanger that is downstream of the primary heat exchanger, mostly because its performance is strongly tied to the ability to employ more ef?cientmore » industrial processes. Modern compact heat exchangers can provide high compactness, a measure of the ratio of surface area-to-volume of a heat exchange. The microchannel heat exchanger studied here is a plate-type, robust heat exchanger that combines compactness, low pressure drop, high effectiveness, and the ability to operate with a very large pressure differential between hot and cold sides. The plates are etched and thereafter joined by diffusion welding, resulting in extremely strong all-metal heat exchanger cores. After bonding, any number of core blocks can be welded together to provide the required ?ow capacity. This study explores the microchannel heat exchanger and draws conclusions about diffusion welding/bonding for joining heat exchanger plates, with both experimental and computational modeling, along with existing challenges and gaps. Also, presented is a thermal design method for determining overall design speci?cations for a microchannel printed circuit heat exchanger for both supercritical (24 MPa) and subcritical (17 MPa) Rankine power cycles.« less

Binding energies of benzene on coinage metal surfaces: Equal stability on different metals

NASA Astrophysics Data System (ADS)

Maaß, Friedrich; Jiang, Yingda; Liu, Wei; Tkatchenko, Alexandre; Tegeder, Petra

2018-06-01

Interfaces between organic molecules and inorganic solids adapt a prominent role in fundamental science, catalysis, molecular sensors, and molecular electronics. The molecular adsorption geometry, which is dictated by the strength of lateral and vertical interactions, determines the electronic structure of the molecule/substrate system. In this study, we investigate the binding properties of benzene on the noble metal surfaces Au(111), Ag(111), and Cu(111), respectively, using temperature-programmed desorption and first-principles calculations that account for non-locality of both electronic exchange and correlation effects. In the monolayer regime, we observed for all three systems a decrease of the binding energy with increasing coverage due to repulsive adsorbate/adsorbate interactions. Although the electronic properties of the noble metal surfaces are rather different, the binding strength of benzene on these surfaces is equal within the experimental error (accuracy of 0.05 eV), in excellent agreement with our calculations. This points toward the existence of a universal trend for the binding energy of aromatic molecules resulting from a subtle balance between Pauli repulsion and many-body van der Waals attraction.

Transport equations for linear surface waves with random underlying flows

NASA Astrophysics Data System (ADS)

Bal, Guillaume; Chou, Tom

1999-11-01

We define the Wigner distribution and use it to develop equations for linear surface capillary-gravity wave propagation in the transport regime. The energy density a(r, k) contained in waves propagating with wavevector k at field point r is given by dota(r,k) + nabla_k[U_⊥(r,z=0) \\cdotk + Ω(k)]\\cdotnabla_ra [13pt] \\: hspace1in - (nabla_r\\cdotU_⊥)a - nabla_r(k\\cdotU_⊥)\\cdotnabla_ka = Σ(δU^2) where U_⊥(r, z=0) is a slowly varying surface current, and Ω(k) = √(k^3+k)tanh kh is the free capillary-gravity dispersion relation. Note that nabla_r\\cdotU_⊥(r,z=0) neq 0, and that the surface currents exchange energy density with the propagating waves. When an additional weak random current √\\varepsilon δU(r/\\varepsilon) varying on the scale of k-1 is included, we find an additional scattering term Σ(δU^2) as a function of correlations in δU. Our results can be applied to the study of surface wave energy transport over a turbulent ocean.

Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

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

Maerzke, Katie A.; McGrath, M. J.; Kuo, I-F W.

2009-09-07

Gibbs ensemble Monte Carlo simulations were carried out to investigate the properties of a frozen-electron-density (or Kim-Gordon, KG) model of water along the vapor-liquid coexistence curve. Because of its theoretical basis, such a KG model provides for seamless coupling to Kohn-Sham density functional theory for use in mixed quantum mechanics/molecular mechanics (QM/MM) implementations. The Gibbs ensemble simulations indicate rather limited transferability of such a simple KG model to other state points. Specifically, a KG model that was parameterized by Barker and Sprik to the properties of liquid water at 300 K, yields saturated vapor pressures and a critical temperature thatmore » are significantly under- and overestimated, respectively. We present a comprehensive density functional theory study to asses the accuracy of two popular exchange correlation functionals on the structure and density of liquid water at ambient conditions This work was supported by the US Department of Energy Office of Basic Energy Science Chemical Sciences Program. Battelle operates Pacific Northwest National Laboratory for the US Department of Energy.« less

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.

PubMed

Jacquemin, Denis; Moore, Barry; Planchat, Aurélien; Adamo, Carlo; Autschbach, Jochen

2014-04-08

Using a set of 40 conjugated molecules, we assess the performance of an "optimally tuned" range-separated hybrid functional in reproducing the experimental 0-0 energies. The selected protocol accounts for the impact of solvation using a corrected linear-response continuum approach and vibrational corrections through calculations of the zero-point energies of both ground and excited-states and provides basis set converged data thanks to the systematic use of diffuse-containing atomic basis sets at all computational steps. It turns out that an optimally tuned long-range corrected hybrid form of the Perdew-Burke-Ernzerhof functional, LC-PBE*, delivers both the smallest mean absolute error (0.20 eV) and standard deviation (0.15 eV) of all tested approaches, while the obtained correlation (0.93) is large but remains slightly smaller than its M06-2X counterpart (0.95). In addition, the efficiency of two other recently developed exchange-correlation functionals, namely SOGGA11-X and ωB97X-D, has been determined in order to allow more complete comparisons with previously published data.

Triple α Resonances and Possible Link to the Efimov Trimers

NASA Astrophysics Data System (ADS)

Tumino, A.; Bonasera, A.; Giuliani, G.; Lattuada, M.; Milin, M.; Pizzone, R. G.; Spitaleri, C.; Tudisco, S.

2018-07-01

The basic condition for Efimov states is the existence of resonant two-body forces. A system of three particles with resonant two-body interactions may form bound states, the so called Efimov trimers, even when any two of the particles are unable to bind. Inspired by this idea we have analysed a set of data from the ^6Li+^6Li→ 3 α reaction measured in a kinematically complete experiment at 3.1 MeV of beam energy, corresponding to 29.6 MeV of excitation energy in ^{12}C, with the characteristic that the 3α channel is fed by three ^8Be states in the same event. A strong enhancement in the α -α coincidence yield is experienced for these events. Evidence of three ^8Be levels within the same 3α event suggests that one particle is exchanged between the other two. According to quantum mechanics, this is a condition for Efimov states to occur and for which no observation exists yet in nuclei. The hyperspherical formalism for the low-energy three-body problem has been applied to point out the 3α particle correlation.

Thermal energy recycling fuel cell arrangement

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

Hanrahan, Paul R.

An example fuel cell arrangement includes a fuel cell stack configured to receive a supply fluid and to provide an exhaust fluid that has more thermal energy than the supply fluid. The arrangement also includes an ejector and a heat exchanger. The ejector is configured to direct at least some of the exhaust fluid into the supply fluid. The heat exchanger is configured to increase thermal energy in the supply fluid using at least some of the exhaust fluid that was not directed into the supply fluid.

Environmental Control Unit with Integral Thermal Storage

DTIC Science & Technology

2014-06-12

integrated PCM Heat Exchanger (PHX) to provide thermal energy storage . By storing thermal energy during the hottest part of the day and rejecting this stored...Environmental Control Unit (ECU) that uses an integrated PCM Heat Exchanger (PHX) to provide thermal energy storage . To aid in the development of the PHX...Thermal Storage 5a. CONTRACT NUMBER W911QX-14-C-0014 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Michael C. Ellis Ryan McDevitt 5d

Application of Energy Integration Techniques to the Design of Advanced Life Support Systems

NASA Technical Reports Server (NTRS)

Levri, Julie; Finn, Cory

2000-01-01

Exchanging heat between hot and cold streams within an advanced life support system can save energy. This savings will reduce the equivalent system mass (ESM) of the system. Different system configurations are examined under steady-state conditions for various percentages of food growth and waste treatment. The scenarios investigated represent possible design options for a Mars reference mission. Reference mission definitions are drawn from the ALSS Modeling and Analysis Reference Missions Document, which includes definitions for space station evolution, Mars landers, and a Mars base. For each scenario, streams requiring heating or cooling are identified and characterized by mass flow, supply and target temperatures and heat capacities. The Pinch Technique is applied to identify good matches for energy exchange between the hot and cold streams and to calculate the minimum external heating and cooling requirements for the system. For each pair of hot and cold streams that are matched, there will be a reduction in the amount of external heating and cooling required, and the original heating and cooling equipment will be replaced with a heat exchanger. The net cost savings can be either positive or negative for each stream pairing, and the priority for implementing each pairing can be ranked according to its potential cost savings. Using the Pinch technique, a complete system heat exchange network is developed and heat exchangers are sized to allow for calculation of ESM. The energy-integrated design typically has a lower total ESM than the original design with no energy integration. A comparison of ESM savings in each of the scenarios is made to direct future Pinch Analysis efforts.

Oxygen isotope exchange kinetics of mineral pairs in closed and open systems: Applications to problems of hydrothermal alteration of igneous rocks and Precambrian iron formations

USGS Publications Warehouse

Gregory, R.T.; Criss, R.E.; Taylor, H.P.

1989-01-01

The systematics of stable-isotope exchange between minerals and fluids are examined in the context of modal mineralogical variations and mass-balance considerations, both in closed and in open systems. On mineral-pair ??18O plots, samples from terranes that have exchanged with large amounts of fluid typically map out steep positively-sloped non-equilibrium arrays. Analytical models are derived to explain these effects; these models allow for different exchange rates between the various minerals and the external fluids, as well as different fluid fluxes. The steep arrays are adequately modelled by calculated isochron lines that involve the whole family of possible exchange trajectories. These isochrons have initially-steep near-vertical positive slopes that rotate toward a 45?? equilibrium slope as the exchange process proceeds to completion. The actual data-point array is thus analogous to the hand of an "isotopic clock" that measures the duration of the hydrothermal episode. The dimensionless ratio of the volumetric fluid flux to the kinetic rate parameter ( u k) determines the shape of each individual exchange trajectory. In a fluid-buffered system ( u k ??? 1), the solutions to the equations: (1) are independent of the mole fractions of the solid phases; (2) correspond to Taylor's open-system water/rock equation; and (3) yield straight-line isochrons that have slopes that approach 1 f, where f is the fraction reacted of the more sluggishly exchanging mineral. The isochrons for this simple exchange model are closely congruent with the isochrons calculated for all of the more complex models, thereby simplifying the application of theory to actual hydrothermal systems in nature. In all of the models an order of magnitude of time (in units of kt) separates steep non-equilibrium arrays (e.g., slope ??? 10) from arrays approaching an equilibrium slope of unity on a ??-?? diagram. Because we know the approximate lifetimes of many hydrothermal systems from geologic and heat-balance constraints, we can utilize the 18O 16O data on natural mineral assemblages to calculate the kinetic rate constants (k's) and the effective diffusion constants (D's) for mineral-H2O exchange: these calculated values (kqtz ??? 10-14, kfeld ??? 10-13-10-12) agree with experimental determinations of such constants. In nature, once the driving force or energy source for the external infiltrating fluid phase is removed, the disequilibrium mineral-pair arrays will either: (1) remain "frozen" in their existing state, if the temperatures are low enough, or (2) re-equilibrate along specific closed-system exchange vectors determined solely by the temperature path and the mineral modal proportions. Thus, modal mineralogical information is a particularly important parameter in both the open- and closed-system scenarios, and should in general always be reported in stable-isotopic studies of mineral assemblages. These concepts are applied to an analysis of 18O 16O systematics of gabbros (Plagioclase-clinopyroxene and plagioclase-amphibole pairs), granitic plutons (quartz-feldspar pairs), and Precambrian siliceous iron formations (quartz-magnetite pairs). In all these examples, striking regularities are observed on ??-?? and ??-?? plots, but we point out that ??-?? plots have many advantages over their equivalent ??-?? diagrams, as the latter are more susceptible to misinterpretation. Using the equations developed in this study, these regularities can be interpreted to give semiquantitative information on the exchange histories of these rocks subsequent to their formation. In particular, we present a new interpretation indicating that Precambrian cherty iron formations have in general undergone a complex fluid exchange history in which the iron oxide (magnetite precursor?) has exchanged much faster with low-temperature (< 400??C) fluids than has the relatively inert quartz. ?? 1989.

Effects of invasive insects and fire on energy exchange and evapotranspiration in the New Jersey pine lands

Treesearch

Kenneth L. Clark; Nicholas Skowronski; Michael Gallagher; Hedi Renninger; Karina Schafer

2012-01-01

We used eddy covariance and meteorological measurements to quantify energy exchange and evapotranspiration (Et) in three representative upland forest stands in the New Jersey Pinelands that were either defoliated by gypsy moth (Lymantria dispar L.) or burned in prescribed fires during the study period. Latent (λE) and sensible heat (H)...

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation

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

Kerisit, Sebastien N.; Liu, Chongxuan

2013-08-20

Molecular simulation techniques are employed to gain insights into the structural, kinetic, and thermodynamic properties of the uranyl(VI) cation (UO22+) in aqueous solution. The simulations make use of an atomistic potential model (force field) derived in this work and based on the model of Guilbaud and Wipff (Guilbaud, P.; Wipff, G. J. Mol. Struct. (THEOCHEM) 1996, 366, 55-63). Reactive flux and thermodynamic integration calculations show that the derived potential model yields predictions for the water exchange rate and free energy of hydration, respectively, that are in agreement with experimental data. The water binding energies, hydration shell structure, and self-diffusion coefficientmore » are also calculated and discussed. Finally, a combination of metadynamics and transition path sampling simulations is employed to probe the mechanisms of water exchange reactions in the first hydration shell of the uranyl ion. These atomistic simulations indicate, based on two-dimensional free energy surfaces, that water exchanges follow an associative interchange mechanism. The nature and structure of the water exchange transition states are also determined. The improved potential model is expected to lead to more accurate predictions of uranyl adsorption energies at mineral surfaces using potential-based molecular dynamics simulations.« less

Charge exchange in cometary coma: Discovery of H- ions in the solar wind close to comet 67P/Churyumov-Gerasimenko.

PubMed

Burch, J L; Cravens, T E; Llera, K; Goldstein, R; Mokashi, P; Tzou, C-Y; Broiles, T

2015-07-16

As Rosetta was orbiting comet 67P/Churyumov-Gerasimenko, the Ion and Electron Sensor detected negative particles with angular distributions like those of the concurrently measured solar wind protons but with fluxes of only about 10% of the proton fluxes and energies of about 90% of the proton energies. Using well-known cross sections and energy-loss data, it is determined that the fluxes and energies of the negative particles are consistent with the production of H - ions in the solar wind by double charge exchange with molecules in the coma.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

DOE PAGES

Smith, J. C.; Pribram-Jones, A.; Burke, K.

2016-06-14

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

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

Smith, J. C.; Pribram-Jones, A.; Burke, K.

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Temperature-induced unfolding of epidermal growth factor (EGF): insight from molecular dynamics simulation

PubMed Central

Yan, Chunli; Pattani, Varun; Tunnell, James W.; Ren, Pengyu

2010-01-01

Thermal disruption of protein structure and function is a potentially powerful therapeutic vehicle. With the emerging nanoparticle-targeting and femtosecond laser technology, it is possible to deliver heating locally to specific molecules. It is therefore important to understand how fast a protein can unfold or lose its function at high temperatures, such as near the water boiling point. In this study, the thermal damage of EGF was investigated by combining the replica exchange (136 replicas) and conventional molecular dynamics simulations. The REMD simulation was employed to rigorously explore the free energy landscape of EGF unfolding. Interestingly, besides the native and unfolded states, we also observed a distinct molten globule (MG) state that retained substantial amount of native contacts. Based on the understanding that which the unfolding of EGF is a three-state process, we have examined the unfolding kinetics of EGF (N→ MG→h multiple 20-ns conventional MD simulations. The Arrhenius prefactors and activation energy barriers determined from the simulation are within the range of previously studied proteins. In contrast to the thermal damage of cells and tissues which take place on the time scale of seconds to hours at relatively low temperatures, the denaturation of proteins occur in nanoseconds when the temperature of heat bath approaches the boiling point. PMID:20466569

Worrying trends in econophysics

NASA Astrophysics Data System (ADS)

Gallegati, Mauro; Keen, Steve; Lux, Thomas; Ormerod, Paul

2006-10-01

Econophysics has already made a number of important empirical contributions to our understanding of the social and economic world. These fall mainly into the areas of finance and industrial economics, where in each case there is a large amount of reasonably well-defined data. More recently, Econophysics has also begun to tackle other areas of economics where data is much more sparse and much less reliable. In addition, econophysicists have attempted to apply the theoretical approach of statistical physics to try to understand empirical findings. Our concerns are fourfold. First, a lack of awareness of work that has been done within economics itself. Second, resistance to more rigorous and robust statistical methodology. Third, the belief that universal empirical regularities can be found in many areas of economic activity. Fourth, the theoretical models which are being used to explain empirical phenomena. The latter point is of particular concern. Essentially, the models are based upon models of statistical physics in which energy is conserved in exchange processes. There are examples in economics where the principle of conservation may be a reasonable approximation to reality, such as primitive hunter-gatherer societies. But in the industrialised capitalist economies, income is most definitely not conserved. The process of production and not exchange is responsible for this. Models which focus purely on exchange and not on production cannot by definition offer a realistic description of the generation of income in the capitalist, industrialised economies.

26 CFR 1.1245-3 - Definition of section 1245 property.

Code of Federal Regulations, 2010 CFR

2010-04-01

..., or as an integral part of furnishing transportation, communications, electrical energy, gas, water... involuntarily converted into, or exchanged in a like kind exchange for, the property) was so used by the taxpayer or another taxpayer. For rules applicable to involuntary conversions and like kind exchanges, see...

Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S =1 quantum antiferromagnet

NASA Astrophysics Data System (ADS)

Brambleby, Jamie; Manson, Jamie L.; Goddard, Paul A.; Stone, Matthew B.; Johnson, Roger D.; Manuel, Pascal; Villa, Jacqueline A.; Brown, Craig M.; Lu, Helen; Chikara, Shalinee; Zapf, Vivien; Lapidus, Saul H.; Scatena, Rebecca; Macchi, Piero; Chen, Yu-sheng; Wu, Lai-Chin; Singleton, John

2017-04-01

The magnetic ground state of the quasi-one-dimensional spin-1 antiferromagnetic chain is sensitive to the relative sizes of the single-ion anisotropy (D ) and the intrachain (J ) and interchain (J') exchange interactions. The ratios D /J and J'/J dictate the material's placement in one of three competing phases: a Haldane gapped phase, a quantum paramagnet, and an X Y -ordered state, with a quantum critical point at their junction. We have identified [Ni (HF2) (pyz) 2] SbF6 , where pyz = pyrazine, as a rare candidate in which this behavior can be explored in detail. Combining neutron scattering (elastic and inelastic) in applied magnetic fields of up to 10 tesla and magnetization measurements in fields of up to 60 tesla with numerical modeling of experimental observables, we are able to obtain accurate values of all of the parameters of the Hamiltonian [D =13.3 (1 ) K, J =10.4 (3 ) K, and J'=1.4 (2 ) K], despite the polycrystalline nature of the sample. Density-functional theory calculations result in similar couplings (J =9.2 K, J'=1.8 K) and predict that the majority of the total spin population resides on the Ni(II) ion, while the remaining spin density is delocalized over both ligand types. The general procedures outlined in this paper permit phase boundaries and quantum-critical points to be explored in anisotropic systems for which single crystals are as yet unavailable.

NaOH-based high temperature heat-of-fusion thermal energy storage device

NASA Technical Reports Server (NTRS)

Cohen, B. M.; Rice, R. E.

1978-01-01

A material called Thermkeep, developed as a low-cost method for the storage of thermal energy for solar electric power generating systems is discussed. The storage device consists of an insulated cylinder containing Thermkeep in which coiled tubular heat exchangers are immersed. A one-tenth scale model of the design contains 25 heat-exchanger tubes and 1500 kg of Thermkeep. Its instrumentation includes thermocouples to measure internal Thermkeep temperatures, vessel surface, heated shroud surface, and pressure gauges to indicate heat-exchanger pressure drops. The test-circuit design is presented and experimental results are discussed.

Cost Scaling of a Real-World Exhaust Waste Heat Recovery Thermoelectric Generator: A Deeper Dive

NASA Astrophysics Data System (ADS)

Hendricks, Terry J.; Yee, Shannon; LeBlanc, Saniya

2016-03-01

Cost is equally important to power density or efficiency for the adoption of waste heat recovery thermoelectric generators (TEG) in many transportation and industrial energy recovery applications. In many cases, the system design that minimizes cost (e.g., the /W value) can be very different than the design that maximizes the system's efficiency or power density, and it is important to understand the relationship between those designs to optimize TEG performance-cost compromises. Expanding on recent cost analysis work and using more detailed system modeling, an enhanced cost scaling analysis of a waste heat recovery TEG with more detailed, coupled treatment of the heat exchangers has been performed. In this analysis, the effect of the heat lost to the environment and updated relationships between the hot-side and cold-side conductances that maximize power output are considered. This coupled thermal and thermoelectric (TE) treatment of the exhaust waste heat recovery TEG yields modified cost scaling and design optimization equations, which are now strongly dependent on the heat leakage fraction, exhaust mass flow rate, and heat exchanger effectiveness. This work shows that heat exchanger costs most often dominate the overall TE system costs, that it is extremely difficult to escape this regime, and in order to achieve TE system costs of 1/W it is necessary to achieve heat exchanger costs of 1/(W/K). Minimum TE system costs per watt generally coincide with maximum power points, but preferred TE design regimes are identified where there is little cost penalty for moving into regions of higher efficiency and slightly lower power outputs. These regimes are closely tied to previously identified low cost design regimes. This work shows that the optimum fill factor F opt minimizing system costs decreases as heat losses increase, and increases as exhaust mass flow rate and heat exchanger effectiveness increase. These findings have profound implications on the design and operation of various TE waste heat recovery systems. This work highlights the importance of heat exchanger costs on the overall TEG system costs, quantifies the possible TEG performance-cost domain space based on heat exchanger effects, and provides a focus for future system research and development efforts.

Bioactive Conformations of Two Seminal Delta Opioid Receptor Penta-peptides Inferred from Free-Energy Profiles

PubMed Central

Scarabelli, Guido; Provasi, Davide; Negri, Ana; Filizola, Marta

2013-01-01

Delta-opioid (DOP) receptors are members of the G protein-coupled receptor (GPCR) sub-family of opioid receptors, and are evolutionarily related, with homology exceeding 70%, to cognate mu-opioid (MOP), kappa-opioid (KOP), and nociceptin opioid (NOP) receptors. DOP receptors are considered attractive drug targets for pain management because agonists at these receptors are reported to exhibit strong antinociceptive activity with relatively few side effects. Among the most potent analgesics targeting the DOP receptor are the linear and cyclic enkephalin analogs known as DADLE (Tyr-D-Ala-GlyPhe-D-Leu) and DPDPE (Tyr-D-Pen-Gly-Phe-D-Pen), respectively. Several computational and experimental studies have been carried out over the years to characterize the conformational profile of these penta-peptides with the ultimate goal of designing potent peptidomimetic agonists for the DOP receptor. The computational studies published to date, however, have investigated only a limited range of timescales and used over-simplified representations of the solvent environment. We provide here a thorough exploration of the conformational space of DADLE and DPDPE in an explicit solvent, using microsecond-scale molecular dynamics and bias-exchange metadynamics simulations. Free-energy profiles derived from these simulations point to a small number of DADLE and DPDPE conformational minima in solution, which are separated by relatively small energy barriers. Candidate bioactive forms of these peptides are selected from identified common spatial arrangements of key pharmacophoric points within all sampled conformations. PMID:23564013

Analysis of Radiation-natural Convection Interactions in 1-g and low-g Environments using the Discrete Exchange Factor Method

NASA Technical Reports Server (NTRS)

Kassemi, M.; Naraghi, M. H. N.

1993-01-01

A new numerical method is presented for the analysis of combined natural convection and radiation heat transfer with applications in many engineering situations such as materials processing, combustion and fire research. Because of the recent interest in the low gravity environment of space, attention is devoted to both 1-g and low-g applications. The two-dimensional mathematical model is represented by a set of coupled nonlinear integro-partial differential equations. Radiative exchange is formulated using the Discrete Exchange Factor method (DEF). This method considers point to point exchange and provides accurate results over a wide range of radiation parameters. Numerical results show that radiation significantly influences the flow and heat transfer in both low-g and 1-g applications. In the low-g environment, convection is weak, and radiation can easily become the dominant heat transfer mode. It is also shown that volumetric heating by radiation gives rise to an intricate cell pattern in the top heated enclosure.

Nonlocal gradient corrections to the exchange free energy of an inhomogeneous many-fermion system at finite temperature

NASA Astrophysics Data System (ADS)

Geldart, D. J. W.; Dunlap, E.; Glasser, M. L.; Shegelski, Mark R. A.

1993-10-01

A general exact result is derived for the coefficient B x( n; T) which determines the first gradient correction to the leading exchange contribution to the free energy at finite temperature of a weakly inhomogeneous extended many fermion system having arbitrary two-body interactions. Explicit analytical results are given in the case of bare Coulomb interactions, and the case of statically screened Coulomb interactions is studied numerically. It is shown that nonanalytical structure leads to different limiting values of B x( n; T) when the inverse screening length and the temperature are both small. Some implications for physical many-electron systems are discussed, including the reasons for discrepancies between the first principles and semiempirical gradient coefficients for atomic exchange energies.

Molten salt thermal energy storage for utility peaking loads

NASA Technical Reports Server (NTRS)

Ferrara, A.; Haslett, R.; Joyce, J.

1977-01-01

This paper considers the use of thermal energy storage (TES) in molten salts to increase the capacity of power plants. Five existing fossil and nuclear electric utility plants were selected as representative of current technology. A review of system load diagrams indicated that TES to meet loads over 95% of peak was a reasonable goal. Alternate TES heat exchanger locations were evaluated, showing that the stored energy should be used either for feedwater heating or to generate steam for an auxiliary power cycle. Specific salts for each concept are recommended. Design layouts were prepared for one plant, and it was shown that a TES tube/shell heat exchanger system could provide about 7% peaking capability at lower cost than adding steam generation capacity. Promising alternate heat exchanger concepts were also identified.

Flow-Induced New Channels of Energy Exchange in Multi-Scale Plasma Dynamics - Revisiting Perturbative Hybrid Kinetic-MHD Theory.

PubMed

Shiraishi, Junya; Miyato, Naoaki; Matsunaga, Go

2016-05-10

It is found that new channels of energy exchange between macro- and microscopic dynamics exist in plasmas. They are induced by macroscopic plasma flow. This finding is based on the kinetic-magnetohydrodynamic (MHD) theory, which analyses interaction between macroscopic (MHD-scale) motion and microscopic (particle-scale) dynamics. The kinetic-MHD theory is extended to include effects of macroscopic plasma flow self-consistently. The extension is realised by generalising an energy exchange term due to wave-particle resonance, denoted by δ WK. The first extension is generalisation of the particle's Lagrangian, and the second one stems from modification to the particle distribution function due to flow. These extensions lead to a generalised expression of δ WK, which affects the MHD stability of plasmas.

Scaling behavior in exclusive meson photoproduction from Jefferson Lab at large momentum transfers

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

Dey, Biplab

2014-07-01

With the availability of new high-statistics and wide-angle measurements for several exclusive non-πN meson photoproduction channels from Jefferson Lab, we examine the fundamental scaling law of 90° scattering in QCD that was originally derived in the high-energy perturbative limit. The data show scaling to be prominently visible even in the medium-energy domain of 2.5 GeV ≲√s≲2.84 GeV, where √s is the center-of-mass energy. While constituent quark exchange suffices for pseudoscalar mesons, additional gluon exchanges from higher Fock states of the hadronic wave functions appear be needed for vector-meson production. Finally, the case of the Φ(1020), where two-gluon exchanges are knownmore » to dominate, is especially illuminating.« less

N vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in TiN studied by ab-initio and classical molecular dynamics

NASA Astrophysics Data System (ADS)

Sangiovanni, Davide G.; Alling, Björn; Hultman, Lars; Abrikosov, Igor A.

2015-03-01

We use ab-initio and classical molecular dynamics (AIMD, CMD) to simulate diffusion of N vacancy and N self-interstitial point-defects in B1 TiN. The physical properties of TiN, important material system for thin film and coatings applications, are largely dictated by concentration and mobility of point defects. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, MD simulations reveal an unanticipated atomistic process, which controls the spontaneous formation of N-self-interstitial/N-vacancy pairs (Frenkel pairs) in defect-free TiN. This entails that a N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair NI and NV recombine within a fraction of ns; 50% of these processes result in the exchange of two nitrogen lattice atoms. Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired NI and NV point defects. The Knut and Alice Wallenberg foundation (Isotope Project, 2011.0094), the Swedish Research Council (VR) Linköping Linnaeus Initiative LiLi-NFM (Grant 2008-6572), and the Swedish Government Strategic Research (Grant MatLiU 2009-00971).

Point defect reduction in MOCVD (Al)GaN by chemical potential control and a comprehensive model of C incorporation in GaN

NASA Astrophysics Data System (ADS)

Reddy, Pramod; Washiyama, Shun; Kaess, Felix; Kirste, Ronny; Mita, Seiji; Collazo, Ramon; Sitar, Zlatko

2017-12-01

A theoretical framework that provides a quantitative relationship between point defect formation energies and growth process parameters is presented. It enables systematic point defect reduction by chemical potential control in metalorganic chemical vapor deposition (MOCVD) of III-nitrides. Experimental corroboration is provided by a case study of C incorporation in GaN. The theoretical model is shown to be successful in providing quantitative predictions of CN defect incorporation in GaN as a function of growth parameters and provides valuable insights into boundary phases and other impurity chemical reactions. The metal supersaturation is found to be the primary factor in determining the chemical potential of III/N and consequently incorporation or formation of point defects which involves exchange of III or N atoms with the reservoir. The framework is general and may be extended to other defect systems in (Al)GaN. The utility of equilibrium formalism typically employed in density functional theory in predicting defect incorporation in non-equilibrium and high temperature MOCVD growth is confirmed. Furthermore, the proposed theoretical framework may be used to determine optimal growth conditions to achieve minimum compensation within any given constraints such as growth rate, crystal quality, and other practical system limitations.

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B 1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

NASA Astrophysics Data System (ADS)

Sangiovanni, D. G.; Alling, B.; Steneteg, P.; Hultman, L.; Abrikosov, I. A.

2015-02-01

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B 1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of Ti Nx(˜0.7

Effects of Run-Up Velocity on Performance, Kinematics, and Energy Exchanges in The Pole Vault

PubMed Central

Linthorne, Nicholas P.; Weetman, A. H. Gemma

2012-01-01

This study examined the effect of run-up velocity on the peak height achieved by the athlete in the pole vault and on the corresponding changes in the athlete's kinematics and energy exchanges. Seventeen jumps by an experienced male pole vaulter were video recorded in the sagittal plane and a wide range of run-up velocities (4.5-8.5 m/s) was obtained by setting the length of the athlete's run-up (2-16 steps). A selection of performance variables, kinematic variables, energy variables, and pole variables were calculated from the digitized video data. We found that the athlete's peak height increased linearly at a rate of 0.54 m per 1 m/s increase in run-up velocity and this increase was achieved through a combination of a greater grip height and a greater push height. At the athlete's competition run-up velocity (8.4 m/s) about one third of the rate of increase in peak height arose from an increase in grip height and about two thirds arose from an increase in push height. Across the range of run-up velocities examined here the athlete always performed the basic actions of running, planting, jumping, and inverting on the pole. However, he made minor systematic changes to his jumping kinematics, vaulting kinematics, and selection of pole characteristics as the run-up velocity increased. The increase in run-up velocity and changes in the athlete's vaulting kinematics resulted in substantial changes to the magnitudes of the energy exchanges during the vault. A faster run-up produced a greater loss of energy during the take-off, but this loss was not sufficient to negate the increase in run-up velocity and the increase in work done by the athlete during the pole support phase. The athlete therefore always had a net energy gain during the vault. However, the magnitude of this gain decreased slightly as run-up velocity increased. Key pointsIn the pole vault the optimum technique is to run-up as fast as possible.The athlete's vault height increases at a rate of about 0.5 m per 1 m/s increase in run-up velocity.The increase in vault height is achieved through a greater grip height and a greater push height. At the athlete's competition run-up velocity about one third of the rate of increase in vault height arises from an increase in grip height and two thirds arises from an increase in push height.The athlete has a net energy gain during the vault. A faster run-up velocity produces a greater loss of energy during the take-off but this loss of energy is not sufficient to negate the increase in run-up velocity and the increase in the work done by the athlete during the pole support phase. PMID:24149197

Methods of Evaluation of the State and Efficiency of the Urban Environment

NASA Astrophysics Data System (ADS)

Patrakeyev, I.; Ziborov, V.; Lazorenko-Hevel, N.

2017-12-01

Today, humanity is experiencing an "urban age", and therefore issues of good management of energy consumption and energy spent on utilization of waste in cities are becoming particularly acute. In this regard, the working group of the World Energy Council proposed a concept of the "energy balance" of the urban environment. This concept was that the energy produced should cover the energy consumed. Metabolism of the urban environment is so hot and so rarely studied by urban planners. This condition is linked first with the fact that metabolism is nothing more than a network of exchange of physical, energy resources and information. This is the real point of meeting the natural, technological, social, economic processes and their transformation into one another. Metabolism is the most important tool for knowing the real mechanics of the movement of resources in such a complex system as the urban environment. The content of the article is an analysis of significant energy and material flows characterizing the metabolism of the urban environment. We considered in the article a new energy paradigm. This paradigm will help in carrying out research in such areas as reducing the burden on the state of the environment, reducing environmental problems and reducing dependence on fossil fuels. Methods and models of metabolic processes in the urban environment will allow to implement in practice the concept of sustainable development of the urban environment, which is the development of the teaching V. Vernadsky about the noosphere.

Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

PubMed

Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

2015-02-16

Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable. Overall, the different exchange-correlation functionals provided a qualitatively consistent and plausible picture of the low-energy d-d excited states of the complexes.

U.S. DOE’s Energy Treasure Hunt Exchange In-Plant Trainings – DOE Resources, Early Results and Lessons Learned

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

Nimbalkar, Sachin U.; Brockway, Walter F.; Lung, Bruce

The primary objective of the Department of Energy’s (DOE) Energy Treasure Hunt In-Plant Training (INPLT) is to train Better Plants partner employees to lead and conduct future energy efficiency Treasure Hunts within their facilities without DOE assistance. By taking a “learning-by-doing” approach, this INPLT, like other DOE INPLT trainings, has the added benefit of uncovering real energy and cost-saving opportunities. This INPLT leverages DOE and Better Plants technical staff, resources and tools and the EPA “Energy Treasure Hunt Guide: Simple Steps to Finding Energy Savings” process. While Treasure Hunts are a relatively well-known approach to identifying energy-savings in manufacturing plants,more » DOE is adding several additional elements in its Treasure Hunt Exchanges. The first element is technical assistance and methodology. DOE provides high-quality technical resources, such as energy efficiency calculators, fact sheets, source books etc., to facilitate the Treasure Hunt process and teaches four fundamentals: 1) how to profile equipment, 2) how to collect data, and 3), data & ROI calculation methodologies. Another element is the “train the trainer” approach wherein the training facilitator will train at least one partner employee to facilitate future treasure hunts. Another element is that DOE provides energy diagnostic equipment and teaches the participants how to use them. Finally, DOE also offers partners the opportunity to exchange teams of employees either within a partners’ enterprise or with other partners to conduct the treasure hunt in each other’s facilities. This exchange of teams is important because each team can bring different insights and uncover energy-saving opportunities that would otherwise be missed. This paper will discuss DOE methodology and the early results and lessons learned from DOE’S Energy Treasure Hunt In-Plant Trainings at Better Plants Partner facilities.« less

Dual source heat pump

DOEpatents

Ecker, Amir L.; Pietsch, Joseph A.

1982-01-01

What is disclosed is a heat pump apparatus for conditioning a fluid characterized by a fluid handler and path for circulating the fluid in heat exchange relationship with a refrigerant fluid; at least two refrigerant heat exchangers, one for effecting heat exchange with the fluid and a second for effecting heat exchange between refrigerant and a heat exchange fluid and the ambient air; a compressor for efficiently compressing the refrigerant; at least one throttling valve for throttling liquid refrigerant; a refrigerant circuit; refrigerant; a source of heat exchange fluid; heat exchange fluid circulating device and heat exchange fluid circuit for circulating the heat exchange fluid in heat exchange relationship with the refrigerant; and valves or switches for selecting the heat exchangers and direction of flow of the refrigerant therethrough for selecting a particular mode of operation. The heat exchange fluid provides energy for defrosting the second heat exchanger when operating in the air source mode and also provides a alternate source of heat.

A Distributed Model of Oilseed Biorefining, via Integrated Industrial Ecology Exchanges

NASA Astrophysics Data System (ADS)

Ferrell, Jeremy C.

As the demand for direct petroleum substitutes increases, biorefineries are poised to become centers for conversion of biomass into fuels, energy, and biomaterials. A distributed model offers reduced transportation, tailored process technology to available feedstock, and increased local resilience. Oilseeds are capable of producing a wide variety of useful products additive to food, feed, and fuel needs. Biodiesel manufacturing technology lends itself to smaller-scale distributed facilities able to process diverse feedstocks and meet demand of critical diesel fuel for basic municipal services, safety, sanitation, infrastructure repair, and food production. Integrating biodiesel refining facilities as tenants of eco-industrial parks presents a novel approach for synergistic energy and material exchanges whereby environmental and economic metrics can be significantly improved upon compared to stand alone models. This research is based on the Catawba County NC EcoComplex and the oilseed crushing and biodiesel processing facilities (capacity-433 tons biodiesel per year) located within. Technical and environmental analyses of the biorefinery components as well as agronomic and economic models are presented. The life cycle assessment for the two optimal biodiesel feedstocks, soybeans and used cooking oil, resulted in fossil energy ratios of 7.19 and 12.1 with carbon intensity values of 12.51 gCO2-eq/MJ and 7.93 gCO2-eq/MJ, respectively within the industrial ecology system. Economic modeling resulted in a biodiesel conversion cost of 1.43 per liter of fuel produced with used cooking oil, requiring a subsidy of 0.58 per liter to reach the break-even point. As subsidies continue significant fluctuation, metrics other than operating costs are required to justify small-scale biofuel projects.

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H{sub 2}S reaction

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

Lu, Dandan; Li, Jun, E-mail: jli15@cqu.edu.edu

2016-07-07

For the H + H{sub 2}S system, ∼34 000 data points are sampled over a large configuration space including both abstraction and exchange channels, and calculated at the level of explicitly correlated unrestricted coupled cluster method with singles, doubles, and perturbative triples excitations with the augmented correlation-consistent polarized triple zeta basis set (UCCSD(T)-F12a/aug-cc-pVTZ). The data set was fit using the newly proposed permutation invariant polynomial-neural network (PIP-NN) method with three different vectors as the input: two redundant sets of PIPs, one with the maximum order four (PES-I) and one with the maximum order three (PES-II), and nine non-redundant PIPs (PES-III). Allmore » these PESs show small fitting errors and essentially the same performance in representing the title system. Various kinetics and dynamical properties are calculated using the tunneling corrected transition state theory and quasi-classical trajectory, and compared with available experimental results. At a collision energy of 10 kcal/mol, both the H{sub 2} and SH products are found to be internally cold, with ∼20% of H{sub 2} at its first vibrational excited state, while SH is essentially a spectator. The angular distributions of the products are mainly in backward with considerable contributions from sideway direction. In addition, analytical partial derivatives of any PIP-NN PES with respect to the coordinates of atoms are derived by making use of the monomial symmetrization algorithm [Z. Xie and J. M. Bowman, J. Chem. Theory Comput. 6, 26–34 (2010)]. It can not only accelerate the evaluation of the derivatives, but also improve the energy convergence significantly.« less

Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl(VI) hydroxide in aqueous solution.

PubMed

Yang, Xia; Chai, Zhifang; Wang, Dongqi

2015-03-21

Four types of reaction mechanisms for the oxo ligand exchange of monomeric and dimeric neptunyl(VI) hydroxide in aqueous solution were explored computationally using density functional theory (DFT) and ab initio classical molecular dynamics. The obtained results were compared with previous studies on the oxo exchange of uranyl hydroxide, as well as with experiments. It is found that the stable T-shaped [NpO3(OH)3](3-) intermediate is a key species for oxo exchange in the proton transfer in mononuclear Path I and binuclear Path IV, similar to the case of uranyl(VI) hydroxide. Path I is thought to be the preferred oxo exchange mechanism for neptunyl(VI) hydroxide in our calculations, due to the lower activation energy (22.7 and 13.1 kcal mol(-1) for ΔG(‡) and ΔH(‡), respectively) of the overall reaction. Path II via a cis-neptunyl structure assisted by a water molecule might be a competitive channel against Path I with a mononuclear mechanism, owing to a rapid dynamical process occurring in Path II. In Path IV with the binuclear mechanism, oxo exchange is accomplished via the interaction between [NpO2(OH)4](2-) and T-shaped [NpO3(OH)3](3-) with a low activation energy for the rate-determining step, however, the overall energy required to fulfill the reaction is slightly higher than that in mononuclear Path I, suggesting a possible binuclear process in the higher energy region. The chemical bonding evolution along the reaction pathways was discussed by using topological methodologies of the electron localization function (ELF).

Oklahoma Retailers' Perspectives on Mutual Benefit Exchange to Limit Point-of-Sale Tobacco Advertisements.

PubMed

Chan, Andie; Douglas, Malinda Reddish; Ling, Pamela M

2015-09-01

Businesses changing their practices in ways that support tobacco control efforts recently have gained interest, as demonstrated by CVS Health's voluntary policy to end tobacco sales. Point-of-sale (POS) advertisements are associated with youth smoking initiation, increased tobacco consumption, and reduced quit attempts among smokers. There is interest in encouraging retailers to limit tobacco POS advertisements voluntarily. This qualitative exploratory study describes Oklahoma tobacco retailers' perspectives on a mutual benefit exchange approach, and preferred message and messenger qualities that would entice them to take voluntary action to limit tobacco POS advertisements. This study found that mutual benefit exchange could be a viable option along with education and law as strategies to create behavior change among tobacco retailers. Many retailers stated that they would be willing to remove noncontractual POS advertisements for a 6-month commitment period when presented with mutual exchange benefit, tailored message, and appropriate messenger. Mutual benefit exchange, as a behavior change strategy to encourage voluntary removal of POS tobacco advertisements, was acceptable to retailers, could enhance local tobacco control in states with preemption, and may contribute to setting the foundation for broader legislative efforts. © 2015 Society for Public Health Education.

Oklahoma Retailers’ Perspectives on Mutual Benefit Exchange to Limit Point-of-Sale Tobacco Advertisements

PubMed Central

Chan, Andie; Douglas, Malinda Reddish; Ling, Pamela M.

2015-01-01

Businesses changing their practices in ways that support tobacco control efforts recently have gained interest, as demonstrated by CVS Health’s voluntary policy to end tobacco sales. Point of sale (POS) advertisements are associated with youth smoking initiation, increased tobacco consumption, and reduced quit attempts among smokers. There is interest in encouraging retailers to limit tobacco POS advertisements voluntarily. This qualitative exploratory study describes Oklahoma tobacco retailers’ perspectives on a mutual benefit exchange approach, and preferred message and messenger qualities that would entice them to take voluntary action to limit tobacco POS advertisements. This study found mutual benefit exchange could be a viable option along with education and law as strategies to create behavior change among tobacco retailers. Many retailers stated that they would be willing to remove non-contractual POS advertisements for a six-month commitment period when presented with mutual exchange benefit, tailored message, and appropriate messenger. Mutual benefit exchange, as a behavior change strategy to encourage voluntary removal of POS tobacco advertisements, was acceptable to retailers, could enhance local tobacco control in states with preemption, and may contribute to setting the foundation for broader legislative efforts. PMID:25767197

Role of coordination geometry in dictating the barrier to hydride migration in d6 square-pyramidal iridium and rhodium pincer complexes.

PubMed

Findlater, Michael; Cartwright-Sykes, Alison; White, Peter S; Schauer, Cynthia K; Brookhart, Maurice

2011-08-10

Syntheses of the olefin hydride complexes [(POCOP)M(H)(olefin)][BAr(f)(4)] (6a-M, M = Ir or Rh, olefin = C(2)H(4); 6b-M, M = Ir or Rh, olefin = C(3)H(6); POCOP = 2,6-bis(di-tert-butylphosphinito)benzene; BAr(f) = tetrakis(3,5-trifluoromethylphenyl)borate) are reported. A single-crystal X-ray structure determination of 6b-Ir shows a square-pyramidal coordination geometry for Ir, with the hydride ligand occupying the apical position. Dynamic NMR techniques were used to characterize these complexes. The rates of site exchange between the hydride and the olefinic hydrogens yielded ΔG(++) = 15.6 (6a-Ir), 16.8 (6b-Ir), 12.0 (6a-Rh), and 13.7 (6b-Rh) kcal/mol. The NMR exchange data also established that hydride migration in the propylene complexes yields exclusively the primary alkyl intermediate arising from 1,2-insertion. Unexpectedly, no averaging of the top and bottom faces of the square-pyramidal complexes is observed in the NMR spectra at high temperatures, indicating that the barrier for facial equilibration is >20 kcal/mol for both the Ir and Rh complexes. A DFT computational study was used to characterize the free energy surface for the hydride migration reactions. The classical terminal hydride complexes, [M(POCOP)(olefin)H](+), are calculated to be the global minima for both Rh and Ir, in accord with experimental results. In both the Rh ethylene and propylene complexes, the transition state for hydride migration (TS1) to form the agostic species is higher on the energy surface than the transition state for in-place rotation of the coordinated C-H bond (TS2), while for Ir, TS2 is the high point on the energy surface. Therefore, only for the case of the Rh complexes is the NMR exchange rate a direct measure of the hydride migration barrier. The trends in the experimental barriers as a function of M and olefin are in good agreement with the trends in the calculated exchange barriers. The calculated barriers for the hydride migration reaction in the Rh complexes are ∼2 kcal/mol higher than for the Ir complexes, despite the fact that the energy difference between the olefin hydride ground state and the agostic alkyl structure is ∼4 kcal/mol larger for Ir than for Rh. This feature, together with the high barrier for interchange of the top and bottom faces of the complexes, is proposed to arise from the unique coordination geometry of the agostic complexes and the strong preference for a cis-divacant octahedral geometry in four-coordinate intermediates. © 2011 American Chemical Society

76 FR 19174 - In the Matter of Circuit Systems, Inc., Global Energy Group, Inc., Integrated Medical Resources...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-06

... SECURITIES AND EXCHANGE COMMISSION File No. 500-1 In the Matter of Circuit Systems, Inc., Global Energy Group, Inc., Integrated Medical Resources, Inc., iNTELEFILM Corp., and Lot$off Corp.; Order of Suspension of Trading April 4, 2011. It appears to the Securities and Exchange Commission that there is a lack of current and accurate information...

Intracellular guest exchange between dynamic supramolecular hosts.

PubMed

Swaminathan, Subramani; Fowley, Colin; McCaughan, Bridgeen; Cusido, Janet; Callan, John F; Raymo, Françisco M

2014-06-04

Decyl and oligo(ethylene glycol) chains were appended to the same poly(methacrylate) backbone to generate an amphiphilic polymer with a ratio between hydrophobic and hydrophilic segments of 2.5. At concentrations greater than 10 μg mL(-1) in neutral buffer, multiple copies of this particular macromolecule assemble into nanoparticles with a hydrodynamic diameter of 15 nm. In the process of assembling, these nanoparticles can capture anthracene donors and borondipyrromethene acceptors within their hydrophobic interior and permit the transfer of excitation energy with an efficiency of 95%. Energy transfer is observed also if nanocarriers containing exclusively the donors are mixed with nanoparticles preloaded separately with the acceptors in aqueous media. The two sets of supramolecular assemblies exchange their guests with fast kinetics upon mixing to co-localize complementary chromophores within the same nanostructured container and enable energy transfer. After guest exchange, the nanoparticles can cross the membrane of cervical cancer cells and bring the co-entrapped donors and acceptors within the intracellular environment. Alternatively, intracellular energy transfer is also established after sequential cell incubation with nanoparticles containing the donors first and then with nanocarriers preloaded with the acceptors or vice versa. Under these conditions, the nanoparticles exchange their cargo only after internalization and allow energy transfer exclusively within the cell interior. Thus, the dynamic character of such supramolecular containers offers the opportunity to transport independently complementary species inside cells and permit their interaction only within the intracellular space.

Sexual rights in Uganda and the struggle for meaning in community.

PubMed

Wa Tushabe, Tushabe

2017-04-03

Drawing on lessons from the experiences of women who exchange same-sex erotic energies, this article suggests that advocates of same-sex human rights should take into account epistemic erasures colonized people experience when activism and policies regarding sexual freedom ignore various linguistic and community structures that create spaces for diverse ways of knowing and being. Since the late 1990s, the discourse on homosexuality in Uganda has motivated important debates concerning human values of sovereignty, rights, and family, and has expanded freedoms of sexual expression while at the same time conditioning these freedoms to be experienced in colonial ways of self-knowledge. The language that frames these debates continues to locate human rights for Ugandans who exchange same-sex erotic energies outside the locales-family, history, and language-of intelligible episteme for them. To make sense of this claim, I draw "exchange of same-sex erotic energies" from a saying in Rukiga language spoken by Bakiga in southwestern Uganda, okugira omukago mukika nikwokunywaana oruganda, to think about family and community in which same-sex erotic energies are lived and experienced. This article attempts to redirect attention from colonial constructions of homosexuality to indigenous and decolonial perspectives in relation to women in Uganda who exchange same-sex erotic energies in their struggle for meaning in community. I argue for pedagogies and epistemologies of place and memory in the struggle for human rights and sexual rights.

Coulomb replica-exchange method: handling electrostatic attractive and repulsive forces for biomolecules.

PubMed

Itoh, Satoru G; Okumura, Hisashi

2013-03-30

We propose a new type of the Hamiltonian replica-exchange method (REM) for molecular dynamics (MD) and Monte Carlo simulations, which we refer to as the Coulomb REM (CREM). In this method, electrostatic charge parameters in the Coulomb interactions are exchanged among replicas while temperatures are exchanged in the usual REM. By varying the atom charges, the CREM overcomes free-energy barriers and realizes more efficient sampling in the conformational space than the REM. Furthermore, this method requires only a smaller number of replicas because only the atom charges of solute molecules are used as exchanged parameters. We performed Coulomb replica-exchange MD simulations of an alanine dipeptide in explicit water solvent and compared the results with those of the conventional canonical, replica exchange, and van der Waals REMs. Two force fields of AMBER parm99 and AMBER parm99SB were used. As a result, the CREM sampled all local-minimum free-energy states more frequently than the other methods for both force fields. Moreover, the Coulomb, van der Waals, and usual REMs were applied to a fragment of an amyloid-β peptide (Aβ) in explicit water solvent to compare the sampling efficiency of these methods for a larger system. The CREM sampled structures of the Aβ fragment more efficiently than the other methods. We obtained β-helix, α-helix, 3(10)-helix, β-hairpin, and β-sheet structures as stable structures and deduced pathways of conformational transitions among these structures from a free-energy landscape. Copyright © 2012 Wiley Periodicals, Inc.

Exchange-Correlation Hole in Polarized Insulators: Implications for the Microscopic Functional Theory of Dielectrics

NASA Astrophysics Data System (ADS)

Ortiz, Gerardo; Souza, Ivo; Martin, Richard M.

1998-01-01

We present a simple and direct proof that the exchange-correlation hole, and therefore the exchange-correlation energy, in a polarized insulator is not determined by the bulk density alone. It is uniquely characterized by the density and the macroscopic electric polarization of the dielectric medium.

Multi-stage flash degaser

DOEpatents

Rapier, P.M.

1980-06-26

A multi-stage flash degaser is incorporated in an energy conversion system having a direct-contact, binary-fluid heat exchanger to remove essentially all of the noncondensable gases from geothermal brine ahead of the direct-contact binary-fluid heat exchanger in order that the heat exchanger and a turbine and condenser of the system can operate at optimal efficiency.

17 CFR 229.911 - (Item 911) Reports, opinions and appraisals.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 17 Commodity and Securities Exchanges 3 2014-04-01 2014-04-01 false (Item 911) Reports, opinions and appraisals. 229.911 Section 229.911 Commodity and Securities Exchanges SECURITIES AND EXCHANGE... 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up Transactions § 229.911 (Item...

17 CFR 229.911 - (Item 911) Reports, opinions and appraisals.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 17 Commodity and Securities Exchanges 2 2013-04-01 2013-04-01 false (Item 911) Reports, opinions and appraisals. 229.911 Section 229.911 Commodity and Securities Exchanges SECURITIES AND EXCHANGE... 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up Transactions § 229.911 (Item...

17 CFR 229.911 - (Item 911) Reports, opinions and appraisals.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 17 Commodity and Securities Exchanges 2 2012-04-01 2012-04-01 false (Item 911) Reports, opinions and appraisals. 229.911 Section 229.911 Commodity and Securities Exchanges SECURITIES AND EXCHANGE... 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up Transactions § 229.911 (Item...

17 CFR 229.911 - (Item 911) Reports, opinions and appraisals.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 17 Commodity and Securities Exchanges 2 2011-04-01 2011-04-01 false (Item 911) Reports, opinions and appraisals. 229.911 Section 229.911 Commodity and Securities Exchanges SECURITIES AND EXCHANGE... 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up Transactions § 229.911 (Item...

17 CFR 229.1013 - (Item 1013) Purposes, alternatives, reasons and effects in a going-private transaction.

Code of Federal Regulations, 2011 CFR

2011-04-01

..., alternatives, reasons and effects in a going-private transaction. 229.1013 Section 229.1013 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975...

17 CFR 229.908 - (Item 908) Reasons for and alternatives to the roll-up transaction.

Code of Federal Regulations, 2011 CFR

2011-04-01

... alternatives to the roll-up transaction. 229.908 Section 229.908 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up...

17 CFR 229.908 - (Item 908) Reasons for and alternatives to the roll-up transaction.

Code of Federal Regulations, 2014 CFR

2014-04-01

... alternatives to the roll-up transaction. 229.908 Section 229.908 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up...

17 CFR 229.1013 - (Item 1013) Purposes, alternatives, reasons and effects in a going-private transaction.

Code of Federal Regulations, 2014 CFR

2014-04-01

..., alternatives, reasons and effects in a going-private transaction. 229.1013 Section 229.1013 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975...

17 CFR 229.1013 - (Item 1013) Purposes, alternatives, reasons and effects in a going-private transaction.

Code of Federal Regulations, 2012 CFR

2012-04-01

..., alternatives, reasons and effects in a going-private transaction. 229.1013 Section 229.1013 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975...

17 CFR 229.1013 - (Item 1013) Purposes, alternatives, reasons and effects in a going-private transaction.

Code of Federal Regulations, 2010 CFR

2010-04-01

..., alternatives, reasons and effects in a going-private transaction. 229.1013 Section 229.1013 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975...

17 CFR 229.1013 - (Item 1013) Purposes, alternatives, reasons and effects in a going-private transaction.

Code of Federal Regulations, 2013 CFR

2013-04-01

..., alternatives, reasons and effects in a going-private transaction. 229.1013 Section 229.1013 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975...

17 CFR 229.908 - (Item 908) Reasons for and alternatives to the roll-up transaction.

Code of Federal Regulations, 2013 CFR

2013-04-01

... alternatives to the roll-up transaction. 229.908 Section 229.908 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up...

17 CFR 229.908 - (Item 908) Reasons for and alternatives to the roll-up transaction.

Code of Federal Regulations, 2012 CFR

2012-04-01

... alternatives to the roll-up transaction. 229.908 Section 229.908 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION STANDARD INSTRUCTIONS FOR FILING FORMS UNDER SECURITIES ACT OF 1933, SECURITIES EXCHANGE ACT OF 1934 AND ENERGY POLICY AND CONSERVATION ACT OF 1975-REGULATION S-K Roll-Up...

Domain size and structure in exchange coupled [Co/Pt]/NiO/[Co/Pt] multilayers.

PubMed

Baruth, A; Adenwalla, S

2011-09-21

We investigate the competing effects of interlayer exchange coupling and magnetostatic coupling in the magnetic heterostructure ([Co/Pt]/NiO/[Co/Pt]) with perpendicular magnetic anisotropy (PMA). This particular heterostructure is unique among coupled materials with PMA in directly exhibiting both ferromagnetic and antiferromagnetic coupling, oscillating between the two as a function of spacer layer thickness. By systematically tuning the coupling interactions via a wedge-shaped NiO spacer layer, we explore the energetics that dictate magnetic domain formation using high resolution magnetic force microscopy coupled with the magneto-optical Kerr effect. This technique probes the microscopic and macroscopic magnetic behavior as a continuous function of thickness and the interlayer exchange coupling, including the regions where interlayer coupling goes through zero. We see significant changes in domain structure based on the sign of coupling, and also show that magnetic domain size is directly related to the magnitude of the interlayer exchange coupling energy, which generally dominates over the magnetostatic interactions. When magnetostatic interactions become comparable to the interlayer exchange coupling, a delicate interplay between the differing energy contributions is apparent and energy scales are extracted. The results are of intense interest to the magnetic recording industry and also illustrate a relatively new avenue of undiscovered physics, primarily dealing with the delicate balance of energies in the formation of magnetic domains for coupled systems with PMA, defining limits on domain size as well as the interplay between roughness, domains and magnetic coupling.

Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

PubMed

Hesselmann, Andreas; Görling, Andreas

2011-01-21

A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.

The Area between Exchange Curves as a Measure of Conformational Differences in Hydrogen-Deuterium Exchange Mass Spectrometry Studies

PubMed Central

Mazur, Sharlyn J.; Weber, Daniel P.

2018-01-01

Hydrogen-deuterium exchange mass spectrometry (HDX-MS) provides information about protein conformational mobility under native conditions. The area between exchange curves, Abec, a functional data analysis concept, was adapted to the interpretation of HDX-MS data and provides a useful measure of exchange curve dissimilarity for tests of significance. Importantly, for most globular proteins under native conditions, Abec values provide an estimate of the log ratio of exchange-competent fractions in the two states, and thus are related to differences in the free energy of microdomain unfolding. PMID:28236290

The quiet revolution: continuous glider monitoring at ocean 'choke' points as a key component of new cross-platform ocean observation systems

NASA Astrophysics Data System (ADS)

Heslop, E. E.; Tintore, J.; Ruiz, S.; Allen, J.; López-Jurado, J. L.

2014-12-01

A quiet revolution is taking place in ocean observations; in the last decade new multi-platform, integrated ocean observatories have been progressively implemented by forward looking countries with ocean borders of economic and strategic importance. These systems are designed to fill significant gaps in our knowledge of the ocean state and ocean variability, through long-term, science and society-led, ocean monitoring. These ocean observatories are now delivering results, not the headline results of a single issue experiment, but carefully and systematically improving our knowledge of ocean variability, and thereby, increasing model forecast skill and our ability to link physical processes to ecosystem response. Here we present the results from a 3-year quasi-continuous glider monitoring of a key circulation 'choke' point in the Western Mediterranean, undertaken by SOCIB (Balearic Islands Coastal Ocean Observing and Forecasting System). For the first time data from the high frequency glider sampling show variations in the transport volumes of water over timescales of days to weeks, as large as those previously only identifiable as seasonal or eddy driven. Although previous surveys noted high cruise-to-cruise variability, they were insufficient to show that in fact water volumes exchanged through this narrow 'choke' point fluctuate on 'weather' timescales. Using the glider data to leverage an 18-year record of ship missions, we define new seasonal cycles for the exchange of watermasses, challenging generally held assumptions. The pattern of the exchange is further simplified through the characterisation of 5 circulation modes and the defining of a new seasonal cycle for the interplay between mesoscale and basin scale dynamics. Restricted 'choke points' between our ocean basins are critical locations to monitor water transport variability, as they constrain the inter-basin exchange of heat, salt and nutrients. At the Ibiza Channel 'choke' point, the exchange of watermass is known to affect local ecosystems, including the spawning grounds of commercially important fish stocks, at a biodiversity hotspot. This new insight will be vital in improving our ocean model forecast skill and in the development of integrated ocean products for society.

Mass, radius and composition of the outer crust of nonaccreting cold neutron stars

NASA Astrophysics Data System (ADS)

Hempel, Matthias; Schaffner-Bielich, Jürgen

2008-01-01

The properties and composition of the outer crust of nonaccreting cold neutron stars are studied by applying the model of Baym, Pethick and Sutherland, which was extended by including higher order corrections of the atomic binding, screening, exchange and zero-point energy. The most recent experimental nuclear data from the atomic mass table of Audi, Wapstra and Thibault from 2003 are used. Extrapolation to the drip line is utilized by various state-of-the-art theoretical nuclear models (finite range droplet, relativistic nuclear field and non-relativistic Skyrme Hartree Fock parameterizations). The different nuclear models are compared with respect to the mass and radius of the outer crust for different neutron star configurations and the nuclear compositions of the outer crust.

Thermal regeneration of an electrochemical concentration cell

DOEpatents

Krumpelt, Michael; Bates, John K.

1981-01-01

A system and method for thermally regenerating an electrochemical concentration cell having first and second aluminum electrodes respectively positioned in contact with first and second electrolytes separated by an ion exchange member, the first and second electrolytes being composed of different concentrations of an ionic solvent and a salt, preferably an aluminum halide. The ionic solvent may be either organic or inorganic with a relatively low melting point, the ionic solvent and the salt form a complex wherein the free energy of formation of said complex is less than about -5 Kcal/mole. A distillation column using solar heat or low grade industrial waste heat receives the first and second electrolytes and thermally decomposes the salt-solvent complex to provide feed material for the two half cells.

Exchange-mediated anisotropy of (ga,mn)as valence-band probed by resonant tunneling spectroscopy.

PubMed

Elsen, M; Jaffrès, H; Mattana, R; Tran, M; George, J-M; Miard, A; Lemaître, A

2007-09-21

We report on experiments and theory of resonant tunneling anisotropic magnetoresistance (TAMR) in AlAs/GaAs/AlAs quantum wells (QW) contacted by a (Ga,Mn)As ferromagnetic electrode. Such resonance effects manifest themselves by bias-dependent oscillations of the TAMR signal correlated to the successive positions of heavy (HH) and light (LH) quantized hole energy levels in GaAs QW. We have modeled the experimental data by calculating the spin-dependent resonant tunneling transmission in the frame of the 6 x 6 valence-band k.p theory. The calculations emphasize the opposite contributions of the (Ga,Mn)As HH and LH subbands near the Gamma point, unraveling the anatomy of the diluted magnetic semiconductor valence band.

Transition of surface energy budget in the Gobi Desert between spring and summer seasons

NASA Technical Reports Server (NTRS)

Smith, Eric A.; Reiter, Elmar R.; Gao, Youxi

1986-01-01

The surface energetics of the southwest Gobi Desert, including the temporal variations and diurnally averaged properties of the surface energy budget components, was investigated. The field program was conducted during the spring and summer of 1984, with the measurement system designed to monitor radiative exchange, heat/moisture storage in the soil, and sensible and latent heat exhange between the ground and the atmosphere. Results of the analysis reveal a seasonal transition feature not expected of a midlatitude desert. Namely, the differences in both surface radiation exchange and the distibution of sensible and latent heat transfer arise within a radiatively forced environment that barely deviates from spring to summer in terms of available solar energy at the surface. Both similarities and differences in the spring and summer surface energy budgets arise from differences imparted to the system by an increase in the summertime atmospheric moisture content. Changes in the near-surface mixing ratio are shown to alter the effectiveness of the desert surface in absorbing radiative energy and redistibuting it to the lower atmosphere through sensible and latent heat exchange.

Energy saving incineration of waste

NASA Astrophysics Data System (ADS)

Meierzukoecker, H.; Voegtli, R.

1982-11-01

The machanism and the dimension of the preoxidation of the pollutants in the heat exchanger were investigated. A temperature control system was developed and tested. It is found that the preoxidation in the heat exchanger depends on the peculiarity of the pollutants and is inhibited by inactive walls with increasing of the specific surface. Active materials like copper only promote the oxidation of all pollutants in the low temperature region. Savings of supplemental energy about 25% are possible using process controlled auxiliary firing and combustion enthalpy of pollutants as a substitute for the supplemental energy.

Energy as a witness of multipartite entanglement in chains of arbitrary spins

NASA Astrophysics Data System (ADS)

Troiani, F.; Siloi, I.

2012-09-01

We develop a general approach for deriving the energy minima of biseparable states in chains of arbitrary spins s, and we report numerical results for spin values s≤5/2 (with N≤8). The minima provide a set of threshold values for exchange energy that allow us to detect different degrees of multipartite entanglement in one-dimensional spin systems. We finally demonstrate that the Heisenberg exchange Hamiltonian of N spins has a nondegenerate N-partite entangled ground state, and it can thus witness such correlations in all finite spin chains.

47 CFR 69.306 - Central office equipment (COE).

Code of Federal Regulations, 2010 CFR

2010-10-01

... exchange carrier's signalling transfer point and the database shall be assigned to the Line Information Database subelement at § 69.120(a). All other COE Category 2 shall be assigned to the interexchange... requirement. Non-price cap local exchange carriers may use thirty percent of the interstate Local Switching...

A Laboratory Demonstration Illustrating Bioseparations Using Colorful Proteins

ERIC Educational Resources Information Center

Cohen, Theodore M.; Rohs, Amanda E.; Lefebvre, Brian G.

2008-01-01

A simple in class laboratory illustrating the principles of ion exchange chromatography as a bioseparation technique is described. A protein's isoelectric point as a driving force for ion exchange chromatography is easily demonstrated by using combinations of proteins with natural color or fluorescence, such as DsRed2, enhanced green fluorescent…

Modelling the Air–Surface Exchange of Ammonia from the Field to Global Scale

EPA Science Inventory

The Working Group addressed the current understanding and uncertainties in the processes controlling ammonia (NH3) bi-directional exchange, and in the application of numerical models to describe these processes. As a starting point for the discussion, the Working Group drew on th...

Anatomy of charge-exchange straggling

NASA Astrophysics Data System (ADS)

Sigmund, P.; Osmani, O.; Schinner, A.

2014-11-01

We have studied charge-exchange straggling theoretically for swift krypton and silicon ions and five target gases in the MeV/u energy regime. We find a pronounced two-peak structure for all ion-target combinations. The peak at the highest energy appears around the velocity where the bare ion and the one-electron ion are equally abundant in the equilibrium charge distribution. Correspondingly, the low-energy peak appears near the cross-over between the charge fractions of the two- and the three-electron ion. The possibility of further peaks at lower energies is discussed. Our findings are compared with recent experimental results on straggling of krypton beams.

Dependence on collision energy of the stereodynamical properties of the 18O + 32O2 exchange reaction

NASA Astrophysics Data System (ADS)

Privat, E.; Guillon, G.; Honvault, P.

2018-06-01

We report a quantum stereodynamical study of the 18O + 16O16O(v = 0, j = 1) → 18O16O(v‧ = 0, j‧) + 16O oxygen exchange reaction at four different collision energies. We calculated the polarisation moments and generated stereodynamical portraits related to the key vectors involved in this collision process. Ozone complex-forming approaches of reactants are then deduced. The results indicate that different approaches are possible but strongly depend on the collision energy and other parameters of the collision. We also conclude that the reaction globally tends to favour a perpendicular approach with increasing energy.

Segmented heat exchanger

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

Baldwin, Darryl Dean; Willi, Martin Leo; Fiveland, Scott Byron

2010-12-14

A segmented heat exchanger system for transferring heat energy from an exhaust fluid to a working fluid. The heat exchanger system may include a first heat exchanger for receiving incoming working fluid and the exhaust fluid. The working fluid and exhaust fluid may travel through at least a portion of the first heat exchanger in a parallel flow configuration. In addition, the heat exchanger system may include a second heat exchanger for receiving working fluid from the first heat exchanger and exhaust fluid from a third heat exchanger. The working fluid and exhaust fluid may travel through at least amore » portion of the second heat exchanger in a counter flow configuration. Furthermore, the heat exchanger system may include a third heat exchanger for receiving working fluid from the second heat exchanger and exhaust fluid from the first heat exchanger. The working fluid and exhaust fluid may travel through at least a portion of the third heat exchanger in a parallel flow configuration.« less

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions.

PubMed

Suárez, Dimas; Díaz, Natalia; Francisco, Evelio; Martín Pendás, Angel

2018-04-17

The interacting quantum atoms (IQA) method can assess, systematically and in great detail, the strength and physics of both covalent and noncovalent interactions. The lack of a pair density in density functional theory (DFT), which precludes the direct IQA decomposition of the characteristic exchange-correlation energy, has been recently overcome by means of a scaling technique, which can largely expand the applicability of the method. To better assess the utility of the augmented IQA methodology to derive quantum chemical decompositions at the atomic and molecular levels, we report the results of Hartree-Fock (HF) and DFT calculations on the complexes included in the S66 and the ionic H-bond databases of benchmark geometry and binding energies. For all structures, we perform single-point and geometry optimizations using HF and selected DFT methods with triple-ζ basis sets followed by full IQA calculations. Pairwise dispersion energies are accounted for by the D3 method. We analyze the goodness of the HF-D3 and DFT-D3 binding energies, the magnitude of numerical errors, the fragment and atomic distribution of formation energies, etc. It is shown that fragment-based IQA decomposes the formation energies in comparable terms to those of perturbative approaches and that the atomic IQA energies hold the promise of rigorously quantifying atomic and group energy contributions in larger biomolecular systems. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Computational Studies of Magnetically Doped Semiconductor Nanoclusters

NASA Astrophysics Data System (ADS)

Gutsev, Lavrenty Gennady

Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.