Substrate-Induced Dimerization of Engineered Monomeric Variants of Triosephosphate Isomerase from Trichomonas vaginalis.

Directory of Open Access Journals (Sweden)

Samuel Lara-Gonzalez

Full Text Available The dimeric nature of triosephosphate isomerases (TIMs is maintained by an extensive surface area interface of more than 1600 Å2. TIMs from Trichomonas vaginalis (TvTIM are held in their dimeric state by two mechanisms: a ball and socket interaction of residue 45 of one subunit that fits into the hydrophobic pocket of the complementary subunit and by swapping of loop 3 between subunits. TvTIMs differ from other TIMs in their unfolding energetics. In TvTIMs the energy necessary to unfold a monomer is greater than the energy necessary to dissociate the dimer. Herein we found that the character of residue I45 controls the dimer-monomer equilibrium in TvTIMs. Unfolding experiments employing monomeric and dimeric mutants led us to conclude that dimeric TvTIMs unfold following a four state model denaturation process whereas monomeric TvTIMs follow a three state model. In contrast to other monomeric TIMs, monomeric variants of TvTIM1 are stable and unexpectedly one of them (I45A is only 29-fold less active than wild-type TvTIM1. The high enzymatic activity of monomeric TvTIMs contrast with the marginal catalytic activity of diverse monomeric TIMs variants. The stability of the monomeric variants of TvTIM1 and the use of cross-linking and analytical ultracentrifugation experiments permit us to understand the differences between the catalytic activities of TvTIMs and other marginally active monomeric TIMs. As TvTIMs do not unfold upon dimer dissociation, herein we found that the high enzymatic activity of monomeric TvTIM variants is explained by the formation of catalytic dimeric competent species assisted by substrate binding.

Transport, shot noise, and topology in AC-driven dimer arrays

Science.gov (United States)

Niklas, Michael; Benito, Mónica; Kohler, Sigmund; Platero, Gloria

2016-11-01

We analyze an AC-driven dimer chain connected to a strongly biased electron source and drain. It turns out that the resulting transport exhibits fingerprints of topology. They are particularly visible in the driving-induced current suppression and the Fano factor. Thus, shot noise measurements provide a topological phase diagram as a function of the driving parameters. The observed phenomena can be explained physically by a mapping to an effective time-independent Hamiltonian and the emergence of edge states. Moreover, by considering quantum dissipation, we determine the requirements for the coherence properties in a possible experimental realization. For the computation of the zero-frequency noise, we develop an efficient method based on matrix-continued fractions.

Dimer-flipping-assisted diffusion on a Si(001) surface

International Nuclear Information System (INIS)

Zi, J.; Min, B. J.; Lu, Y.; Wang, C. Z.; Ho, K. M.

2000-01-01

The binding sites and diffusion pathways of Si adatoms on a c(4x2) reconstructed Si(001) surface are investigated by a tight-binding method with an environment-dependent silicon potential in conjunction with ab initio calculations using the Car--Parrinello method. A new diffusion pathway along the trough edge driven by dimer flipping is found with a barrier of 0.74 eV, comparable to that of 0.68 eV along the top of the dimer rows

Topological quantization of energy transport in micromechanical and nanomechanical lattices

Science.gov (United States)

Chien, Chih-Chun; Velizhanin, Kirill A.; Dubi, Yonatan; Ilic, B. Robert; Zwolak, Michael

2018-03-01

Topological effects typically discussed in the context of quantum physics are emerging as one of the central paradigms of physics. Here, we demonstrate the role of topology in energy transport through dimerized micro- and nanomechanical lattices in the classical regime, i.e., essentially "masses and springs." We show that the thermal conductance factorizes into topological and nontopological components. The former takes on three discrete values and arises due to the appearance of edge modes that prevent good contact between the heat reservoirs and the bulk, giving a length-independent reduction of the conductance. In essence, energy input at the boundary mostly stays there, an effect robust against disorder and nonlinearity. These results bridge two seemingly disconnected disciplines of physics, namely topology and thermal transport, and suggest ways to engineer thermal contacts, opening a direction to explore the ramifications of topological properties on nanoscale technology.

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

Science.gov (United States)

Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2014-02-01

The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

Dynamics of the water dimer + nitric oxide collision

Energy Technology Data Exchange (ETDEWEB)

Ree, Jong Baik [Dept. of Chemistry Education, Chonnam National University, Gwangju (Korea, Republic of); Kim, Yoo Hang [Dept. of Chemistry, Inha University, Incheon (Korea, Republic of); Shin, Hyung Kyu [Dept. of Chemistry, University of Nevada, Nevada (Korea, Republic of)

2017-02-15

Collision-induced intermolecular energy transfer and intramolecular vibrational redistribution in the collision of a water dimer and nitric oxide are studied by use of quasiclassical procedures. Intermolecular energy flow is shown to occur mainly through a direct-mode mechanism transferring relatively large amounts in strong collisions. About a quarter of the energy initially deposited in the dimer transfers to the ground state NO, while the rest redistributes among internal motions of the collision system. The main portion of initial energy deposited in the dimer redistributes in the stretches of the donor monomer through the 1:1 resonance followed by in the bend through the 1:2 resonance. Energy transfer from the excited NO to the ground-state dimer is equally efficient, transferring more than half the initial excitation to the donor monomer, the efficiency that is attributed to the internal modes operating as energy reservoirs. The hydrogen bond shares about 15% of the initial excitation stored in both dimer-to-NO and NO-to-dimer processes as a result of strong coupling of the hydrogen bond with the proton-donor OH bond of the monomer. A small fraction of collisions proceeds through a complex-mode mechanism and lead to NO dissociation, the dissociated O atom showing a propensity to form a new hydrogen bond.

Formic acid dimers in a nitrogen matrix

Science.gov (United States)

Lopes, Susy; Fausto, Rui; Khriachtchev, Leonid

2018-01-01

Formic acid (HCOOH) dimers are studied by infrared spectroscopy in a nitrogen matrix and by ab initio calculations. We benefit from the use of a nitrogen matrix where the lifetime of the higher-energy (cis) conformer is very long (˜11 h vs. 7 min in an argon matrix). As a result, in a nitrogen matrix, a large proportion of the cis conformer can be produced by vibrational excitation of the lower-energy (trans) conformer. Three trans-trans, four trans-cis, and three cis-cis dimers are found in the experiments. The spectroscopic information on most of these dimers is enriched compared to the previous studies in an argon matrix. The cis-cis dimers of ordinary formic acid (without deuteration) are reported here for the first time. Several conformational processes are obtained using selective excitation by infrared light, some of them also for the first time. In particular, we report on the formation of cis-cis dimers upon vibrational excitation of trans-cis dimers. Tunneling decays of several dimers have been detected in the dark. The tunneling decay of cis-cis dimers of formic acid as well as the stabilization of cis units in cis-cis dimers is also observed for the first time.

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures.

Science.gov (United States)

Bishop, Kevin P; Roy, Pierre-Nicholas

2018-03-14

Free energy calculations are a crucial part of understanding chemical systems but are often computationally expensive for all but the simplest of systems. Various enhanced sampling techniques have been developed to improve the efficiency of these calculations in numerical simulations. However, the majority of these approaches have been applied using classical molecular dynamics. There are many situations where nuclear quantum effects impact the system of interest and a classical description fails to capture these details. In this work, path integral molecular dynamics has been used in conjunction with umbrella sampling, and it has been observed that correct results are only obtained when the umbrella sampling potential is applied to a single path integral bead post quantization. This method has been validated against a Lennard-Jones benchmark system before being applied to the more complicated water dimer system over a broad range of temperatures. Free energy profiles are obtained, and these are utilized in the calculation of the second virial coefficient as well as the change in free energy from the separated water monomers to the dimer. Comparisons to experimental and ground state calculation values from the literature are made for the second virial coefficient at higher temperature and the dissociation energy of the dimer in the ground state.

Explicit correlation treatment of the potential energy surface of CO{sub 2} dimer

Energy Technology Data Exchange (ETDEWEB)

Kalugina, Yulia N., E-mail: kalugina@phys.tsu.ru [Tomsk State University, 36 Lenin Ave., Tomsk 634050 (Russian Federation); Buryak, Ilya A. [Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences, Moscow (Russian Federation); Chemistry Department, Lomonosov Moscow State University, Moscow (Russian Federation); Ajili, Yosra [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-La-Vallée (France); Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA Université de Tunis El Manar (Tunisia); Vigasin, Andrei A. [Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences, Moscow (Russian Federation); Jaidane, Nejm Eddine [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA Université de Tunis El Manar (Tunisia); Hochlaf, Majdi [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-La-Vallée (France)

2014-06-21

We present an extensive study of the four-dimensional potential energy surface (4D-PES) of the carbon dioxide dimer, (CO{sub 2}){sub 2}. This PES is developed over the set of intermolecular coordinates. The electronic computations are carried out at the explicitly correlated coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)-F12] level of theory in connection with the augmented correlation-consistent aug-cc-pVTZ basis set. An analytic representation of the 4D-PES is derived. Our extensive calculations confirm that “Slipped Parallel” is the most stable form and that the T-shaped structure corresponds to a transition state. Later on, this PES is employed for the calculations of the vibrational energy levels of the dimer. Moreover, the temperature dependence of the dimer second virial coefficient and of the first spectral moment of rototranslational collision-induced absorption spectrum is derived. For both quantities, a good agreement is found between our values and the experimental data for a wide range of temperatures. This attests to the high quality of our PES. Generally, our PES and results can be used for modeling CO{sub 2} supercritical fluidity and examination of its role in planetary atmospheres. It can be also incorporated into dynamical computations of CO{sub 2} capture and sequestration. This allows deep understanding, at the microscopic level, of these processes.

Sigma- versus Pi-Dimerization Modes of Triangulene.

Science.gov (United States)

Mou, Zhongyu; Kertesz, Miklos

2018-04-20

We show that the diradicaloid triangulene, a graphene nano-flake molecule, can aggregate in a variety of dimerization modes. We found by density functional theory modeling a number of triangulene dimers including six doubly bonded σ-dimers in addition to the previously reported six pancake bonded π-dimer isomers. The σ-dimers display a wide range of stabilities: the interaction energy of the most stable σ-dimer is -25.17 kcal mol -1 . Besides the doubly bonded σ-dimers with closed shell ground states, we also found an open-shell singly σ-bonded diradicaloid dimer. We found an interesting isomerization route between a doubly bonded σ-dimer, a singly bonded σ-dimer with a low-lying triplet state and two π-bonded dimers with low-lying quintet states. Derivatives of triangulene, trioxo-triangulenes (TOTs) have been previously characterized experimentally. Here, we show the reasons why so far only the π-dimer but not the σ-dimer was experimentally observed for all TOTs. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Photoionization of helium dimers

International Nuclear Information System (INIS)

Havermeier, Tilo

2010-01-01

The helium dimer is one of the most weakly bound systems in the universe. This makes it an interesting quantum mechanical object for investigation. These Van der Waals Clusters can be produced in an expansion of a cryogenic gas jet through a small nozzle into vacuum. In the present experiment we examine the interaction of He dimers with synchrotron radiation at an energy range from 64 to 78 eV. We observed different pathways leading to single ionization of both He atoms of the dimer compound. This two close standing ions begin now to dissociate in cause of their coulomb potential. All charged fragments were detected in coincidence with a COLTRIMS system. Especially Interatomic Coulombic Decay (ICD) and the two step process (TS1) were clearly identified. Furthermore a distribution of the internuclear distance was obtained from the measured Kinetic Energy Release (KER). (orig.)

Dimerization and endocytosis of the sucrose transporter StSUT1 in mature sieve elements.

Science.gov (United States)

Liesche, Johannes; Schulz, Alexander; Krügel, Undine; Grimm, Bernhard; Kühn, Christina

2008-12-01

The sucrose transporter StSUT1 from Solanum tuberosum was shown to be regulated post-translationally by redox reagents. Its activity is increased at least 10-fold in the presence of oxidizing agents if expressed in yeast. Oxidation has also an effect on plasma membrane targeting and dimerization of the protein. In response to oxidizing agents, StSUT1 is targeted to lipid raft-like microdomains and SUT1 protein is detectable in the detergent resistant membrane fraction of plant plasma membranes. Interestingly, StSUT1 treated with brefeldin A seems to aggregate in endocytic compartments in mature sieve elements.1 Further analysis of SUT1 targeting will certainly provide more information about the putative involvement of lipid raft-like microdomains in endocytic events. We provide here additional information on the dimerization and endocytosis of the SUT1 protein. The oligomerization of overexpressed SoSUT1 from Spinacia oleracea in transgenic potato plants was analyzed by two-dimensional gel electrophoresis and endocytosis of the StSUT1 protein was confirmed by immunogold labeling.

The Integration of Sustainable Transport into Future Renewable Energy Systems in China

DEFF Research Database (Denmark)

Liu, Wen

use are largely lost in the current fossil fuel dominated energy systems. Sustainable transport development requires solutions from an overall renewable energy system in which integration of large-scale intermittent renewable energy needs assistance. Technologies of alternative vehicle fuels...... in transport may play a role in furthering such integration. The objective of this research is to make a contribution to the development of methodologies to identify and develop future sustainable transport systems as well as to apply such methodologies to the case of China. In particular, the methodological...... development focuses on 1) identifying suitable transport technologies and strategies based on renewable energy and 2) evaluating such technologies from the perspective of overall renewable energy system integration. For this purpose, a methodological framework involving the research fields of both...

Integrated transportation and energy sector CO2 emission control strategies

DEFF Research Database (Denmark)

Lund, Henrik; Münster, Ebbe

2006-01-01

is the use of biofuel (ethanol) and synthetic fuel (methanol) for internal combustion cars. An increase in the fraction of electricity delivered by fluctuating sources like wind power will lead to excess electricity production and the two aforementioned scenarios have a substantial effect on the decrease...... and power production (CHP), while the transport sector can assist the energy system in integrating a higher degree of intermittent energy and CHP. Two scenarios for partial conversion of the transport fleet have been considered. One is battery cars combined with hydrogen fuel cell cars, while the other...

Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer

DEFF Research Database (Denmark)

Kollipost, F.; Larsen, René Wugt; Domanskaya, A.V.

2012-01-01

The highest frequency hydrogen bond fundamental of formic acid dimer, ν24 (Bu), is experimentally located at 264 cm−1. FTIR spectra of this in-plane bending mode of (HCOOH)2 and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented...... thermodynamics treatment of the dimerization process up to room temperature. We obtain D0 = 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant....

Controlling chaos-assisted directed transport via quantum resonance.

Science.gov (United States)

Tan, Jintao; Zou, Mingliang; Luo, Yunrong; Hai, Wenhua

2016-06-01

We report on the first demonstration of chaos-assisted directed transport of a quantum particle held in an amplitude-modulated and tilted optical lattice, through a resonance-induced double-mean displacement relating to the true classically chaotic orbits. The transport velocity is controlled by the driving amplitude and the sign of tilt, and also depends on the phase of the initial state. The chaos-assisted transport feature can be verified experimentally by using a source of single atoms to detect the double-mean displacement one by one, and can be extended to different scientific fields.

Controlling chaos-assisted directed transport via quantum resonance

Energy Technology Data Exchange (ETDEWEB)

Tan, Jintao; Zou, Mingliang; Luo, Yunrong; Hai, Wenhua, E-mail: whhai2005@aliyun.com [Department of Physics and Key Laboratory of Low-dimensional Quantum Structures and Quantum Control of Ministry of Education, Hunan Normal University, Changsha 410081, China and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha 410081 (China)

2016-06-15

We report on the first demonstration of chaos-assisted directed transport of a quantum particle held in an amplitude-modulated and tilted optical lattice, through a resonance-induced double-mean displacement relating to the true classically chaotic orbits. The transport velocity is controlled by the driving amplitude and the sign of tilt, and also depends on the phase of the initial state. The chaos-assisted transport feature can be verified experimentally by using a source of single atoms to detect the double-mean displacement one by one, and can be extended to different scientific fields.

Symmetrical dimer of the human dopamine transporter revealed by cross-linking Cys-306 at the extracellular end of the sixth transmembrane segment.

Science.gov (United States)

Hastrup, H; Karlin, A; Javitch, J A

2001-08-28

There is evidence both for and against Na(+)- and Cl(-)-dependent neurotransmitter transporters forming oligomers. We found that cross-linking the human dopamine transporter (DAT), which is heterologously expressed in human embryonic kidney 293 cells, either with copper phenanthroline (CuP) or the bifunctional reagent bis-(2-methanethiosulfonatoethyl)amine hydrochloride (bis-EA) increased the apparent molecular mass determined with nonreducing SDS/PAGE from approximately 85 to approximately 195 kDa. After cross-linking, but not before, coexpressed, differentially epitope-tagged DAT molecules, solubilized in Triton X-100, were coimmunoprecipitated. Thus, the 195-kDa complex was a homodimer. Cross-linking of DAT did not affect tyramine uptake. Replacement of Cys-306 with Ala prevented cross-linking. Replacement of all of the non-disulfide-bonded cysteines in the extracellular and membrane domains, except for Cys-306, did not prevent cross-linking. We conclude that the cross-link is between Cys-306 at the extracellular end of TM6 in each of the two DATs. The motif GVXXGVXXA occurs at the intracellular end of TM6 in DAT and is found in a number of other neurotransmitter transporters. This sequence was originally found at the dimerization interface in glycophorin A, and it promotes dimerization in model systems. Mutation of either glycine disrupted DAT expression and function. The intracellular end of TM6, like the extracellular end, is likely to be part of the dimerization interface.

Statistical transmutation in doped quantum dimer models.

Science.gov (United States)

Lamas, C A; Ralko, A; Cabra, D C; Poilblanc, D; Pujol, P

2012-07-06

We prove a "statistical transmutation" symmetry of doped quantum dimer models on the square, triangular, and kagome lattices: the energy spectrum is invariant under a simultaneous change of statistics (i.e., bosonic into fermionic or vice versa) of the holes and of the signs of all the dimer resonance loops. This exact transformation enables us to define the duality equivalence between doped quantum dimer Hamiltonians and provides the analytic framework to analyze dynamical statistical transmutations. We investigate numerically the doping of the triangular quantum dimer model with special focus on the topological Z(2) dimer liquid. Doping leads to four (instead of two for the square lattice) inequivalent families of Hamiltonians. Competition between phase separation, superfluidity, supersolidity, and fermionic phases is investigated in the four families.

Transport Energy Efficiency

Energy Technology Data Exchange (ETDEWEB)

NONE

2010-07-01

Transport is the sector with the highest final energy consumption and, without any significant policy changes, is forecast to remain so. In 2008, the IEA published 25 energy efficiency recommendations, among which four are for the transport sector. The recommendations focus on road transport and include policies on improving tyre energy efficiency, fuel economy standards for both light-duty vehicles and heavy-duty vehicles, and eco-driving. Implementation of the recommendations has been weaker in the transport sector than others. This paper updates the progress that has been made in implementing the transport energy efficiency recommendations in IEA countries since March 2009. Many countries have in the last year moved from 'planning to implement' to 'implementation underway', but none have fully implemented all transport energy efficiency recommendations. The IEA calls therefore for full and immediate implementation of the recommendations.

VUV spectroscopy of rare gas van der Waals dimers

International Nuclear Information System (INIS)

Dehmer, P.M.; Pratt, S.T.

1982-01-01

We have undertaken a systematic study of the photoionization spectra of the homonuclear and heteronuclear rare gas dimers in order to better understand the nature of the bonding in the Rydberg states adnd ions of these molecules. We have obtained results for Ar 2 , Kr 2 , Xe 2 , NeAr, NeKr, NeXe, ArKr, ArXe, and KrXe. Of the remaining dimer species (Ne 2 and the Herare gas dimers), only Ne 2 has been studied using photoionization mass spectrometry. The results of the present series of experiments provide information both on the excited states of the neutral dimers and on the ground and excited states of the dimer ions. Using the data obtained in these measurements, we are able to compile for the first time a nearly complete list of ground state dissociation energies for the homonuclear and heteronuclear rare gas dimer ions. Somewhat less complete results are obtained for the excited states of these species. The observed trends in binding energy provide an excellent example of the systematic changes that occur as a result of changes in atomic orbital energies, polarizability, and internuclear distance, and these trends can be explained qualitatively in terms of simple molecular orbital theory

Non-additive non-interacting kinetic energy of rare gas dimers

Science.gov (United States)

Jiang, Kaili; Nafziger, Jonathan; Wasserman, Adam

2018-03-01

Approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham calculations. However, within most fragment-based formalisms, there is no unique exact NAKE, making it difficult to develop general, robust approximations for it. When adjustments are made to the embedding formalisms to guarantee uniqueness, approximate functionals may be more meaningfully compared to the exact unique NAKE. We use numerically accurate inversions to study the exact NAKE of several rare-gas dimers within partition density functional theory, a method that provides the uniqueness for the exact NAKE. We find that the NAKE decreases nearly exponentially with atomic separation for the rare-gas dimers. We compute the logarithmic derivative of the NAKE with respect to the bond length for our numerically accurate inversions as well as for several approximate NAKE functionals. We show that standard approximate NAKE functionals do not reproduce the correct behavior for this logarithmic derivative and propose two new NAKE functionals that do. The first of these is based on a re-parametrization of a conjoint Perdew-Burke-Ernzerhof (PBE) functional. The second is a simple, physically motivated non-decomposable NAKE functional that matches the asymptotic decay constant without fitting.

Interdisciplinary Student/Teacher Materials in Energy, the Environment, and the Economy: Energy and Transportation, Grade 3. Draft Copy.

Science.gov (United States)

National Science Teachers Association, Washington, DC.

This publication is part of a series of instructional units produced by NSTA's Project for an Energy-Enriched Curriculum. This unit presents the variety of transportation modes and tries to assist students in understanding the effects of transportation on their world. The main concern of the unit is with fossil fuel consumption. The seven…

Association of atoms into universal dimers using an oscillating magnetic field.

Science.gov (United States)

Langmack, Christian; Smith, D Hudson; Braaten, Eric

2015-03-13

In a system of ultracold atoms near a Feshbach resonance, pairs of atoms can be associated into universal dimers by an oscillating magnetic field with a frequency near that determined by the dimer binding energy. We present a simple expression for the transition rate that takes into account many-body effects through a transition matrix element of the contact. In a thermal gas, the width of the peak in the transition rate as a function of the frequency is determined by the temperature. In a dilute Bose-Einstein condensate of atoms, the width is determined by the inelastic scattering rates of a dimer with zero-energy atoms. Near an atom-dimer resonance, there is a dramatic increase in the width from inelastic atom-dimer scattering and from atom-atom-dimer recombination. The recombination contribution provides a signature for universal tetramers that are Efimov states consisting of two atoms and a dimer.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

Science.gov (United States)

Tiwari, Vivek; Peters, William K.; Jonas, David M.

2017-10-01

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

21 CFR 176.120 - Alkyl ketene dimers.

Science.gov (United States)

2010-04-01

..., processing, preparing, treating, packaging, transporting, or holding food, subject to the provisions of this... paperboard. (c) The alkyl ketene dimers may be used in the form of an aqueous emulsion which may contain...

Solar-assisted low energy dwellings

Energy Technology Data Exchange (ETDEWEB)

Esbensen, T V

1980-02-01

The Zero Energy House Group was formed as a subproject of the CCMS Solar Energy Pilot Study in 1974 by seven participating countries experimenting with solar-assisted low-energy dwellings for temperate and northern European climatic conditions. A Zero Energy House is one in which solar energy is used to meet the reduced energy needs of buildings incorporating various thermal energy conservation features. This final report of the Zero Energy House Group includes brief descriptions of 13 major low-energy dwellings in the participating CCMS countries. An overall assessment of the state-of-the-art in solar-assisted low-energy dwellings is also included.

Hydrodynamic Torques and Rotations of Superparamagnetic Bead Dimers

Science.gov (United States)

Pease, Christopher; Etheridge, J.; Wijesinghe, H. S.; Pierce, C. J.; Prikockis, M. V.; Sooryakumar, R.

Chains of micro-magnetic particles are often rotated with external magnetic fields for many lab-on-a-chip technologies such as transporting beads or mixing fluids. These applications benefit from faster responses of the actuated particles. In a rotating magnetic field, the magnetization of superparamagnetic beads, created from embedded magnetic nano-particles within a polymer matrix, is largely characterized by induced dipoles mip along the direction of the field. In addition there is often a weak dipole mop that orients out-of-phase with the external rotating field. On a two-bead dimer, the simplest chain of beads, mop contributes a torque Γm in addition to the torque from mip. For dimers with beads unbound to each other, mop rotates individual beads which generate an additional hydrodynamic torque on the dimer. Whereas, mop directly torques bound dimers. Our results show that Γm significantly alters the average frequency-dependent dimer rotation rate for both bound and unbound monomers and, when mop exceeds a critical value, increases the maximum dimer rotation frequency. Models that include magnetic and hydrodynamics torques provide good agreement with the experimental findings over a range of field frequencies.

Transport, energy and environment

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-12-01

Transportation demands a large and increasing share of total energy consumption in Europe. At the same time many European countries are facing difficult decisions in achieving their long term environmental goals. Therefore energy policy, environmental policy and transport policy should be seen and discussed in a common perspective. In particular the relative contribution from the transport sector and the energy sector involves a number of important and difficult issues. The aim of the conference was to bring together economists, scientists, manufactures, energy planners, transport planners, and decision makers in order to discuss the importance of the transport sector in relation to energy demand and long term environmental goals. General conference sessions covered. Trends in Transport Energy Demand and Environmental constraints, Technological Development and New Transport Systems, Lifestyle Changes and the Transport Sector, Megacities: Solutions to the Transport and Air Pollution Problems, Effectiveness of Public Policies, Transport and Energy sector, and Methods, Models and Data. The conference took place at Hotel Marienlyst, Elsinore, Denmark and attracted wide interest. The participants represented 14 different countries covering international organisations, ministries, universities, research centres, consulting firms, industry etc. (EG)

US Department of Energy Automated Transportation Management System

International Nuclear Information System (INIS)

Portsmouth, J.H.

1994-01-01

The U.S. Department of Energy (DOE) Transportation Management Division (TMD) is responsible for managing its various programs via a diverse combination of Government-Owned/Contractor-Operated facilities. TMD is seeking to update it automation capabilities in capturing and processing DOE transportation information. TMD's Transportation Information Network (TIN) is an attempt to bring together transportation management, shipment tracking, research activities and software products in various stages of development. The TMD's Automated Transportation Management System (ATMS) proposes to assist the DOE and its contractors in performing their daily transportation management activities and to assist the DOE Environmental Management Division in its waste management responsibilities throughout the DOE complex. The ATMS system will center about the storage, handling and documentation involved in the environmental clean-up of DOE sites. Waste shipments will be moved to approved Treatment, Storage and Disposal (TSD) facilities and/or nuclear material repositories. An additional investment in shipping samples to analytical laboratories also involves packaging and documentation according to all applicable U.S. Department of Transportation (DOT) or International Air Transport Association (IATA) regulations. The most immediate goal of effectively managing DOE transportation management functions during the 1990's is an increase in automation capabilities of the DOE and its contractors. Subject-matter experts from various DOE site locations will be brought together to develop and refine these capabilities through the maximum use of computer applications. A major part of this effort will be the identification of the most economical modes of transportation and enhanced management reporting capabilities for transportation analysis. The ATMS system will also provide for increased strategic and shipment analysis during the 1990's and beyond in support of the DOE environmental mission

Transportation and energy efficiency: Promised potentials, serious roadblocks

Energy Technology Data Exchange (ETDEWEB)

Kraft-Oliver, T.V.

1995-12-31

Transportation is both a critical element of achieving national economic development goals and a major consumer of scarce and expensive energy resources. Improvements in access and mobility from reduced congestion, higher speeds, additional non motorized and pedestrian options, and better mass transit will result in reductions in energy use in most cases. Additional improvements in vehicle efficiency are possible but will not meet the needs of the region for transportation and energy efficiency improvements in the absence of these other improvements. The barriers to success in the transport sector are obvious on a superficial level. They include lack of road space, inadequate or incomplete road networks, insufficient mass transit capacity, predation of pedestrian and nonmotorized vehicle space by motor vehicles, and financing. The lack of progress in solving many of these problems over the past ten to twenty years indicates that there are underlying issues not yet addressed. Perceptions of these problems have changed since the middle 1970s and early 1980s as international lending and technical assistance began to focus on transportation. In those early years the problems were described as financial, and `meeting demand` challenges. The World Bank is now conducting a review of their Transport Sector Policy. While the review has not progressed to a final document and certainly not to articulation or transformation of Bank policy, early drafts reflect a view that past failures to improve transportation circumstances are human resource and institutional problems.

US Department of Energy automated transportation management system

International Nuclear Information System (INIS)

Thomas, T.M.; Frost, D.M.; Lopez, C.A.

1996-01-01

The US Department of Energy (DOE) has approximately 80 facilities throughout the United States that specialize in either scientific research, engineering, technology, production, and/or waste management activities. These facilities can best be described as Government Owned, Contractor Operated (GOCO) sites, and vary in size from very small laboratories to large industrial plant type facilities. Each of these GOCO's have varying needs for transportation of materials into and/or out of their facility. Therefore, Traffic Management operations will differ from site to site due to size and the internal or site specific mission. The DOE Transportation Management Division (TMD) has the corporate responsibility to provide a well managed transportation management program for the safe, efficient, and economical transportation of all DOE-owned materials. To achieve this mission, TMD provides oversight, and when necessary, resources to assist in ensuring regulatory compliance in the packaging and shipment of DOE-owned materials. A large part of TMD's responsibility is to develop, administer, and provide policies and guidance concerning department-wide transportation and packaging operations. This responsibility includes overall Transportation Management policies and programs for the packaging and movement of all DOE materials, including radioactive materials, other hazardous materials/substances, and hazardous wastes. TMD formulates policies and guidance that assist the DOE Field Elements and GOCO's in meeting TMD's goal for safe, efficient and economical transportation. Considering there are at least 80 shipping and receiving sites, the challenge encountered by TMD has been the difficulty in managing such a diverse transportation community

Dimerization of 3He in 3He-4He mixture films

International Nuclear Information System (INIS)

Bashkin, E.

1994-01-01

3 He atoms dissolved in superfluid 4 He may form dimers ( 3 He) 2 in two-dimensional geometries. Dimer formation is studied in films of dilute 3 He- 4 He mixture. After designing a schematic 3 He- 3 He interaction potential, the dimer binding energy is calculated for various substrates. It is shown that 3 He impurity states localized near the substrate give rise to the highest magnitudes of the binding energy. (author). 32 refs., 6 figs.,; 1 tab

Highly-resolved modeling of personal transportation energy consumption in the United States

International Nuclear Information System (INIS)

Muratori, Matteo; Moran, Michael J.; Serra, Emmanuele; Rizzoni, Giorgio

2013-01-01

This paper centers on the estimation of the total primary energy consumption for personal transportation in the United States, to include gasoline and/or electricity consumption, depending on vehicle type. The bottom-up sector-based estimation method introduced here contributes to a computational tool under development at The Ohio State University for assisting decision making in energy policy, pricing, and investment. In order to simulate highly-resolved consumption profiles three main modeling steps are needed: modeling the behavior of drivers, generating realistic driving profiles, and simulating energy consumption of different kinds of vehicles. The modeling proposed allows for evaluating the impact of plug-in electric vehicles on the electric grid – especially at the distribution level. It can serve as a tool to compare different vehicle types and assist policy-makers in estimating their impact on primary energy consumption and the role transportation can play to reduce oil dependency. - Highlights: • Modeling primary energy consumption for personal transportation in the United States. • Behavior of drivers has been simulated in order to establish when driving events occur and the length of each event. • Realistic driving profiles for each driving event are generated using a stochastic model. • The model allows for comparing the initial cost of different vehicles and their expected energy-use operating cost. • Evaluation of the impact of PEVs on the electric grid – especially at the distribution level – can be performed

Artificial light harvesting by dimerized Möbius ring

Science.gov (United States)

Xu, Lei; Gong, Z. R.; Tao, Ming-Jie; Ai, Qing

2018-04-01

We theoretically study artificial light harvesting by a Möbius ring. When the donors in the ring are dimerized, the energies of the donor ring are split into two subbands. Because of the nontrivial Möbius boundary condition, both the photon and acceptor are coupled to all collective-excitation modes in the donor ring. Therefore, the quantum dynamics in the light harvesting is subtly influenced by dimerization in the Möbius ring. It is discovered that energy transfer is more efficient in a dimerized ring than that in an equally spaced ring. This discovery is also confirmed by a calculation with the perturbation theory, which is equivalent to the Wigner-Weisskopf approximation. Our findings may be beneficial to the optimal design of artificial light harvesting.

Financial assistance to states and tribes to support emergency preparedness and response and the safe transportation of hazardous shipments: 1996 Update

Energy Technology Data Exchange (ETDEWEB)

Bradbury, J.A.; Leyson, J.; Lester, M.K.

1996-07-01

This report revises and updates the 1995 report Financial Assistance to States and Tribes to Support Emergency Preparedness and Response and the Safe Transportation of Hazardous Shipments, PNL-10260 (UC-620). The presentation of data and some of the data reported have been changed; these data supersede those presented in the earlier publication. All data have been updated to fiscal year 1995, with the exception of FEMA data that are updated to fiscal year 1994 only. The report identifies and summarizes existing sources of financial assistance to States and Tribes in preparing and responding to transportation emergencies and ensuring the safe transportation of hazardous shipments through their jurisdictions. It is intended for use as an information resource for the U.S. Department of Energy`s Office of Environmental Management (EM), Office of Transportation, Emergency Management, and Analytical Services (EM-76).

MONTE CARLO SIMULATIONS OF THE ADSORPTION OF DIMERS ON STRUCTURED HETEROGENEOUS SURFACES

Directory of Open Access Journals (Sweden)

Abreu C.R.A.

2001-01-01

Full Text Available The effect of surface topography upon the adsorption of dimer molecules is analyzed by means of grand canonical ensemble Monte Carlo simulations. Heterogeneous surfaces were assumed to consist of a square lattice containing active sites with two different energies. These were distributed in three different configurations: a random distribution of isolated sites; a random distribution of grains with four high-energy sites; and a random distribution of grains with nine high-energy sites. For the random distribution of isolated sites, the results are in good agreement with the molecular simulations performed by Nitta et al. (1997. In general, the comparison with theoretical models shows that the Nitta et al. (1984 isotherm presents good predictions of dimer adsorption both on homogeneous and heterogeneous surfaces with sites having small differences in characteristic energies. The molecular simulation results also show that the energy topology of the solid surfaces plays an important role in the adsorption of dimers on solids with large differences in site energies. For these cases, the Nitta et al. model does not describe well the data on dimer adsorption on random heterogeneous surfaces (grains with one acid site, but does describe reasonably well the adsorption of dimers on more patchwise heterogeneous surfaces (grains with nine acid sites.

Directed diffusion of reconstituting dimers

International Nuclear Information System (INIS)

Barma, Mustansir; Grynberg, Marcelo D; Stinchcombe, Robin B

2007-01-01

We discuss the dynamical aspects of an asymmetric version of assisted diffusion of hard core particles on a ring studied by Menon et al (1997 J. Stat. Phys. 86 1237). The asymmetry brings in phenomena like kinematic waves and effects of the Kardar-Parisi-Zhang non-linearity, which combine with the feature of strongly broken ergodicity, a characteristic of the model. A central role is played by a single non-local invariant, the irreducible string, whose interplay with the driven motion of reconstituting dimers, arising from the assisted hopping, determines the asymptotic dynamics and scaling regimes. These are investigated both analytically and numerically through sector-dependent mappings to the asymmetric simple exclusion process

Directed diffusion of reconstituting dimers

Energy Technology Data Exchange (ETDEWEB)

Barma, Mustansir [Department of Theoretical Physics, Tata Institute of Fundamental Research, Mumbai 400005 (India); Grynberg, Marcelo D [Departamento de Fisica, Universidad Nacional de La Plata (1900) La Plata (Argentina); Stinchcombe, Robin B [Isaac Newton Institute for Mathematical Sciences, 20 Clarkson Road, Cambridge CB3 0EH (United Kingdom)

2007-02-14

We discuss the dynamical aspects of an asymmetric version of assisted diffusion of hard core particles on a ring studied by Menon et al (1997 J. Stat. Phys. 86 1237). The asymmetry brings in phenomena like kinematic waves and effects of the Kardar-Parisi-Zhang non-linearity, which combine with the feature of strongly broken ergodicity, a characteristic of the model. A central role is played by a single non-local invariant, the irreducible string, whose interplay with the driven motion of reconstituting dimers, arising from the assisted hopping, determines the asymptotic dynamics and scaling regimes. These are investigated both analytically and numerically through sector-dependent mappings to the asymmetric simple exclusion process.

Photoionization of helium dimers; Photoionisation von Heliumdimeren

Energy Technology Data Exchange (ETDEWEB)

Havermeier, Tilo

2010-06-09

The helium dimer is one of the most weakly bound systems in the universe. This makes it an interesting quantum mechanical object for investigation. These Van der Waals Clusters can be produced in an expansion of a cryogenic gas jet through a small nozzle into vacuum. In the present experiment we examine the interaction of He dimers with synchrotron radiation at an energy range from 64 to 78 eV. We observed different pathways leading to single ionization of both He atoms of the dimer compound. This two close standing ions begin now to dissociate in cause of their coulomb potential. All charged fragments were detected in coincidence with a COLTRIMS system. Especially Interatomic Coulombic Decay (ICD) and the two step process (TS1) were clearly identified. Furthermore a distribution of the internuclear distance was obtained from the measured Kinetic Energy Release (KER). (orig.)

The water dimer II: Theoretical investigations

Energy Technology Data Exchange (ETDEWEB)

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

2018-03-29

As the archetype of hydrogen bonding between water molecules, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances using electronic structure methods pertaining to the structure, hydrogen bonding and vibrational spectroscopy of the water dimer as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and liquid water.

Development of the relaxation-assisted 2DIR method for accessing structures of molecules and its application for studying the energy transport on a molecular level

Science.gov (United States)

Kasyanenko, Valeriy Mitrofanovich

Measuring the three-dimensional structure of molecules, dynamics of structural changes, and energy transport on a molecular scale is important for many areas of natural science. Supplementing the widely used methods of x-ray diffraction, NMR, and optical spectroscopies, a two-dimensional infrared spectroscopy (2DIR) method was introduced about a decade ago. The 2DIR method measures pair-wise interactions between vibrational modes in molecules, thus acquiring molecular structural constraints such as distances between vibrating groups and the angles between their transition dipoles. The 2DIR method has been applied to a variety of molecular systems but in studying larger molecules such as proteins and peptides the method is facing challenges associated with the congestion of their vibrational spectra and delocalized character of their vibrational modes. To help extract structural information from such spectra and make efficient use of vibrational modes separated by large distances, a novel relaxation-assisted 2DIR method (RA 2DIR) has recently been proposed, which exploits the transport of excess vibrational energy from the initially excited mode. With the goal of further development of RA 2DIR, we applied it to a variety of molecular systems, including model compounds, transition-metal complexes, and isomers. The experiments revealed several novel effects which both enhance the power of RA 2DIR and bring a deeper understanding to the fundamental process of energy transport on a molecular level. We demonstrated that RA 2DIR can enhance greatly (27-fold) the cross-peak amplitude among spatially remote modes, which leads to an increase of the range of distances accessible for structural measurements by several fold. We demonstrated that the energy transport time correlates with the intermode distance. This correlation offers a new way for identifying connectivity patterns in molecules. We developed two models of energy transport in molecules. In one, a spatial overlap

Migration of Cr-vacancy clusters and interstitial Cr in α-Fe using the dimer method

International Nuclear Information System (INIS)

Chen, D.; Gao, F.; Hu, S. Y.; Sun, X.; Heinisch, H. L.; Henager, C. H.; Khaleel, M. A.; Hu, W. Y.; Terentyev, D.

2010-01-01

The migration mechanisms and the corresponding activation energies of Cr-vacancy (Cr-V) clusters and Cr interstitials in α-Fe have been investigated using the dimer and the nudged elastic-band methods. Dimer searches are employed to find the possible transition states of these defects and the lowest-energy paths are used to determine the energy barriers for migration. A substitutional Cr atom can migrate to a nearest-neighbor vacancy through an energy barrier of 0.56 eV but this simple mechanism alone is unlikely to lead to the long-distance migration of Cr unless there is a supersaturated concentration of vacancies in the system. The Cr-vacancy clusters can lead to long-distance migration of a Cr atom that is accomplished by Fe and Cr atoms successively jumping to nearest-neighbor vacancy positions, defined as a self-vacancy-assisted migration mechanism, with the migration energies ranging from 0.64 to 0.89 eV. In addition, a mixed Cr-Fe dumbbell interstitial can easily migrate through Fe lattices, with the migration energy barrier of 0.17, which is lower than that of the Fe-Fe interstitial. The on-site rotation of the Cr-Fe interstitial and Cr atom hopping from one site to another are believed to comprise the dominant migration mechanism. The calculated binding energies of Cr-V clusters are strongly dependent on the size of clusters and the concentration of Cr atoms in clusters.

Energy for Transport

DEFF Research Database (Denmark)

Figueroa, Maria; Lah, Oliver; Fulton, Lewis M.

2014-01-01

Global transportation energy use is steeply rising, mainly as a result of increasing population and economic activity. Petroleum fuels remain the dominant energy source, reflecting advantages such as high energy density, low cost, and market availability. The movement of people and freight makes......, cost, distribution, infrastructure, storage, and public acceptability. The transition to low-carbon equitable and sustainable transport will take time but can be fostered by numerous short- and medium-term strategies that would benefit energy security, health, productivity, and sustainability....

DFT Study of dimers of dimethyl sulfoxide in gas phase

Directory of Open Access Journals (Sweden)

Reza Fazaeli

2014-10-01

Full Text Available Density functional (DFT calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO dimers. The structures obtained have been ana-lyzed with the Atoms in Molecules (AIMs and Natural Bond Orbital (NBO methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interac-tions are observed, CH•••O, CH•••S hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the sulfur atom. Stabilization energies of dimers including BSSE and ZPE are in the range 27–40 kJmol-1. The most stable conformers of dimers at DFT level is cyclic structure with antiparallel orientation of S=O groups pairing with three C–H∙∙∙O and a S∙∙∙O interactions.

Renewable Energy Project Development Assistance (Fact Sheet)

Energy Technology Data Exchange (ETDEWEB)

2013-07-01

This fact sheet provides information on the Tribes selected to receive assistance from the U.S. Department of Energy Office of Indian Energy 2013 Strategic Technical Assistance Response Team (START) Program, which provides technical expertise to support the development of next-generation energy projects on tribal lands.

Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene

Science.gov (United States)

Godfrey-Kittle, Andrew; Cafiero, Mauricio

We present density functional theory (DFT) interaction energies for the sandwich and T-shaped conformers of substituted benzene dimers. The DFT functionals studied include TPSS, HCTH407, B3LYP, and X3LYP. We also include Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory calculations (MP2), as well as calculations using a new functional, P3LYP, which includes PBE and HF exchange and LYP correlation. Although DFT methods do not explicitly account for the dispersion interactions important in the benzene-dimer interactions, we find that our new method, P3LYP, as well as HCTH407 and TPSS, match MP2 and CCSD(T) calculations much better than the hybrid methods B3LYP and X3LYP methods do.

Para-quinodimethane-bridged perylene dimers and pericondensed quaterrylenes: The effect of the fusion mode on the ground states and physical properties

KAUST Repository

Das, Soumyajit

2014-07-23

Polycyclic hydrocarbon compounds with a singlet biradical ground state show unique physical properties and promising material applications; therefore, it is important to understand the fundamental structure/biradical character/physical properties relationships. In this study, para-quinodimethane (p-QDM)-bridged quinoidal perylene dimers 4 and 5 with different fusion modes and their corresponding aromatic counterparts, the pericondensed quaterrylenes 6 and 7, were synthesized. Their ground-state electronic structures and physical properties were studied by using various experiments assisted with DFT calculations. The proaromatic p-QDM-bridged perylene monoimide dimer 4 has a singlet biradical ground state with a small singlet/triplet energy gap (-2.97 kcalmol-1), whereas the antiaromatic s-indacene-bridged N-annulated perylene dimer 5 exists as a closed-shell quinoid with an obvious intramolecular charge-transfer character. Both of these dimers showed shorter singlet excited-state lifetimes, larger two-photon-absorption cross sections, and smaller energy gaps than the corresponding aromatic quaterrylene derivatives 6 and 7, respectively. Our studies revealed how the fusion mode and aromaticity affect the ground state and, consequently, the photophysical properties and electronic properties of a series of extended polycyclic hydrocarbon compounds. A matter of fusion mode! Fusion of a para-quinodimethane (p-QDM) subunit at the peri and β positions of perylene dimers leads to systems with different ground states, that is, open and closed shell (see picture). These systems showed large two-photon absorption cross sections and ultrafast excited-state dynamics relative to their corresponding pericondensed aromatic quaterrylene counterparts. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

US Department of Energy transportation programs: computerized techniques

International Nuclear Information System (INIS)

Joy, D.S.; Johnson, P.E.; Fore, C.S.; Peterson, B.E.

1984-01-01

The US Department of Energy is currently sponsoring the development of four specialized computer-based transportation programs at Oak Ridge National Laboratory. The programs function as research tools that provide unique computerized techniques for planning the safe shipment of radioactive and hazardous materials. Major achievements include the development of interactive rail and highway routing models, an emergency response assistance program, a data base focusing on legislative requirements, and a resource file identifying key state and local contacts. A discussion of the programs and data bases is presented, and several examples reflecting each project's applications to the overall DOE transportation program are provided. The interface of these programs offers a dynamic resource of data for use during preshipment planning stages. 10 refs., 4 figs., 2 tabs

Assistive technology and passengers with special assistance needs in air transport: contributions to cabin design

Directory of Open Access Journals (Sweden)

Carina Campese

2016-06-01

Full Text Available Abstract There has been significant growth in air transport worldwide, as well as in Brazil. However, studies have emphasized that disabled, obese, and elderly passengers face difficulties when using this means of transport. Among these difficulties, issues related to passengers’ own assistive devices, including damage, loss, or the impossibility of using during the entire flight, stand out. Therefore, the present study aims to understand the trends in assistive technology focusing on cabin design. This research is based upon literature review, interviews with manufacturers and research centers, visits to specialized trade fairs, and patent search. The results revealed a great diversity of assistive products, its trends, and an increase in their use, which affect aircraft cabin design, especially in terms of space, access, and stowage of these devices.

Water transport and energy.

Science.gov (United States)

Fricke, Wieland

2017-06-01

Water transport in plants occurs along various paths and is driven by gradients in its free energy. It is generally considered that the mode of transport, being either diffusion or bulk flow, is a passive process, although energy may be required to sustain the forces driving water flow. This review aims at putting water flow at the various organisational levels (cell, organ, plant) in the context of the energy that is required to maintain these flows. In addition, the question is addressed (1) whether water can be transported against a difference in its chemical free energy, 'water potential' (Ψ), through, directly or indirectly, active processes; and (2) whether the energy released when water is flowing down a gradient in its energy, for example during day-time transpiration and cell expansive growth, is significant compared to the energy budget of plant and cell. The overall aim of review is not so much to provide a definite 'Yes' and 'No' to these questions, but rather to stimulate discussion and raise awareness that water transport in plants has its real, associated, energy costs and potential energy gains. © 2016 John Wiley & Sons Ltd.

Jellium-model calculation for monomer and dimer decays of some potassium clusters

International Nuclear Information System (INIS)

Saito, Susumu; Cohen, M.L.; Lawrence Berkeley Lab., CA

1989-01-01

We have studied several decay processes of potassium clusters and found that a dimer-decay mechanism can explain the observed lowest abundance of K 10 in the K n mass spectra. Total-energy curves for decay processes are calculated using a jellium-background model for positive-ion cores and the local-spin-density-functional approximation for valence electrons. The energy-barrier height for a dimer decay of K 10 from the energy-minimum point is found to be 0.18 eV, which is a reasonable magnitude for the decay to take place thermally in the experiment. The monomer decay of K 9 and the dimer decay of K 11 , which are expected to be the most favorable decays of K 9 and K 11 , are found to have high barriers. Monomer and dimer decays of K 8 are also studied and the monomer decay is found to be more favorable, in accord with the high-nozzle-temperature mass spectrum. (orig.)

Diffusion and adsorption of dimers on reconstructed Pt(1 1 0) surfaces: First principle and EAM studies

Science.gov (United States)

Matrane, I.; Mazroui, M.; Sbiaai, K.

2018-03-01

We present a density functional theory (DFT) and embedded atom method (EAM) studies of Pt2 , Au2 and AuPt dimers adsorption and diffusion on the clean Pt (1 1 0) (1 × 1) surface and (1 × 2) (1 × 3) and (1 × 4) missing row reconstructed geometries. As a first step, adsorption energies are calculated for all considered dimers, and their stability is checked by computing the binding energies. Furthermore, the energy barriers for the elementary diffusion mechanisms (concerted jump, dissociation-reassociation and leapfrog) are calculated for dimers diffusion on all considered geometries. The potential energy profile for the leapfrog mechanism is provided for dimers diffusion on the (1 × 2) (1 × 3) and (1 × 4) missing row reconstructed geometries. Our results show that each of the three dimers exhibits a qualitatively different behaviours. In addition, the obtained results provide interesting atomistic information about dimers stability and mobility, which is required for understanding the macroscopic kinetics of crystal growth.

Liquid crystal dimers

CERN Document Server

Kumar Pal, Santanu

2017-01-01

This book covers in-depth discussion of design principles, synthesis and thermal behavior of all types of liquid crystal (LC) dimers. The text presents recent advances in the field of LC dimers consisting of different mesogenic units such as calamitic, discotic and bent-core molecules. It starts with a chapter on the introduction of liquid crystal dimers, including their odd-even behavior, basic classification of dimers and common mesophases in dimers. The text shows how the molecular architectures are being used to develop new materials to study a range of interesting phenomena such as the biaxial nematic phase containing rod-like and disc-like mesogenic units. Finally, the text presents perspectives related to technological relevance of these dimers such as dopants in LC display mixtures exhibiting faster relaxation time, strong flexoelectric coupling and others to effect control over the properties of these materials.

Advanced Public Transportation Systems. Technical Assistance Brief 2

Science.gov (United States)

1993-01-01

The Advanced Public Transportation Systems (APTS) Program requires evaluation : of pilot projects. This technical assistance brief discusses the guidelines set : for developing evaluation framework and methodology for local projects. 4p.

Engineering Vibrationally Assisted Energy Transfer in a Trapped-Ion Quantum Simulator

Science.gov (United States)

Gorman, Dylan J.; Hemmerling, Boerge; Megidish, Eli; Moeller, Soenke A.; Schindler, Philipp; Sarovar, Mohan; Haeffner, Hartmut

2018-01-01

Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often, this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths, for which no separation of time scales exists and statistical treatments fail. A prime example of such a process is vibrationally assisted charge or energy transfer. A quantum simulator, capable of implementing a realistic model of the system of interest, could provide insight into these processes in regimes where numerical treatments fail. We take a first step towards modeling such transfer processes using an ion-trap quantum simulator. By implementing a minimal model, we observe vibrationally assisted energy transport between the electronic states of a donor and an acceptor ion augmented by coupling the donor ion to its vibration. We tune our simulator into several parameter regimes and, in particular, investigate the transfer dynamics in the nonperturbative regime often found in biochemical situations.

Integrated transport and renewable energy systems

DEFF Research Database (Denmark)

Mathiesen, B.V.; Lund, H.; Nørgård, Per Bromand

2007-01-01

Governments worldwide aim at reducing CO2 emissions and expanding renewable energy. A key element in achieving such a goal is to use renewable energy in transport such as biofuels. However, efforts to promote single transport technologies and single fuels only represent a partial solution...... transport. It is concluded that a 100 per cent renewable energy transport system is possible but is connected to significant challenges in the path towards it. Biomass is a limited resource and it is important to avoid effecting the production. The integration of the transport with the remaining energy....... No single technology can solve the problem of ever increasing CO2 emissions from transport. Transport must be integrated into energy planning, as electricity and heating. In this paper, a coherent effort to integrate transport into energy planning is proposed, using multiple means promoting sustainable...

Singlet fission in pentacene dimers

Science.gov (United States)

Zirzlmeier, Johannes; Lehnherr, Dan; Coto, Pedro B.; Chernick, Erin T.; Casillas, Rubén; Basel, Bettina S.; Thoss, Michael; Tykwinski, Rik R.; Guldi, Dirk M.

2015-01-01

Singlet fission (SF) has the potential to supersede the traditional solar energy conversion scheme by means of boosting the photon-to-current conversion efficiencies beyond the 30% Shockley–Queisser limit. Here, we show unambiguous and compelling evidence for unprecedented intramolecular SF within regioisomeric pentacene dimers in room-temperature solutions, with observed triplet quantum yields reaching as high as 156 ± 5%. Whereas previous studies have shown that the collision of a photoexcited chromophore with a ground-state chromophore can give rise to SF, here we demonstrate that the proximity and sufficient coupling through bond or space in pentacene dimers is enough to induce intramolecular SF where two triplets are generated on one molecule. PMID:25858954

Transportation energy conservation data book

Energy Technology Data Exchange (ETDEWEB)

Loebl, A. S.; Bjornstad, D. J.; Burch, D. F.; Howard, E. B.; Hull, J. F.; Madewell, D. G.; Malthouse, N. S.; Ogle, M. C.

1976-10-01

Statistics which characterize the major transportation modes are assembled and displayed, and data on other factors which influence the transportation sector in the nation are presented. Statistical data on energy use in the transportation sector are presented in the form of tables, graphs, and charts. The following topics are covered in six chapters: Characteristics of Transportation Modes; Energy Characteristics, including energy consumption by source and by sector and energy intensiveness; Conservation Alternatives; Government Impacts, including expenditures, regulations and research, development, and demonstration spending; Energy Supply, including domestic petroleum production, prices, and projections; and Transportation Demand, including population characteristics and economic determinants. A bibliography of data sources is provided at the end of each chapter. A more general bibliography glossary, and subject index are included at the end of the book.

Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation.

Science.gov (United States)

Pavankumar, Asalapuram R; Kayathri, Rajarathinam; Murugan, Natarajan A; Zhang, Qiong; Srivastava, Vaibhav; Okoli, Chuka; Bulone, Vincent; Rajarao, Gunaratna K; Ågren, Hans

2014-01-01

Many proteins exist in dimeric and other oligomeric forms to gain stability and functional advantages. In this study, the dimerization property of a coagulant protein (MO2.1) from Moringa oleifera seeds was addressed through laboratory experiments, protein-protein docking studies and binding free energy calculations. The structure of MO2.1 was predicted by homology modelling, while binding free energy and residues-distance profile analyses provided insight into the energetics and structural factors for dimer formation. Since the coagulation activities of the monomeric and dimeric forms of MO2.1 were comparable, it was concluded that oligomerization does not affect the biological activity of the protein.

Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

International Nuclear Information System (INIS)

Peterson, K.A.; Dunning, T.H. Jr.

1995-01-01

The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree

Energy policy in transport and transport policy

International Nuclear Information System (INIS)

Van Dender, Kurt

2009-01-01

Explanations for, and indirect evidence of, imperfections in the market for private passenger vehicle fuel economy suggest there is a reasonable case for combining fuel economy standards and fuel or carbon taxes to contribute to an energy policy that aims to reduce greenhouse gas emissions and improve energy security. Estimates of key elasticities, including the rebound effect, indicate that the positive and negative side-effects of fuel economy measures on transport activities and external costs are limited. However, an energy policy for transport does not replace a transport policy that aims to manage the main transport externalities including congestion and local pollution. Conventional marginal cost estimates and standard cost-benefit reasoning suggest that policies that address congestion and local pollution likely bring benefits at least as large as those from fuel economy measures. But the large uncertainty on the possible effects of greenhouse gas emissions constitutes a strong challenge for standard cost-benefit reasoning. Emerging results from methods to cope with this uncertainty suggest that policies to stimulate the widespread adoption of low-carbon technologies in transport are justified.

Energy policy in transport and transport policy

Energy Technology Data Exchange (ETDEWEB)

Van Dender, Kurt [Joint Transport Research Centre of the International Transport Forum and the OECD, 2 rue Andre Pascale, F-75775 Paris Cedex 16 (France)

2009-10-15

Explanations for, and indirect evidence of, imperfections in the market for private passenger vehicle fuel economy suggest there is a reasonable case for combining fuel economy standards and fuel or carbon taxes to contribute to an energy policy that aims to reduce greenhouse gas emissions and improve energy security. Estimates of key elasticities, including the rebound effect, indicate that the positive and negative side-effects of fuel economy measures on transport activities and external costs are limited. However, an energy policy for transport does not replace a transport policy that aims to manage the main transport externalities including congestion and local pollution. Conventional marginal cost estimates and standard cost-benefit reasoning suggest that policies that address congestion and local pollution likely bring benefits at least as large as those from fuel economy measures. But the large uncertainty on the possible effects of greenhouse gas emissions constitutes a strong challenge for standard cost-benefit reasoning. Emerging results from methods to cope with this uncertainty suggest that policies to stimulate the widespread adoption of low-carbon technologies in transport are justified. (author)

On the asymptotics of dimers on tori

OpenAIRE

Kenyon, Richard W.; Sun, Nike; Wilson, David B.

2013-01-01

We study asymptotics of the dimer model on large toric graphs. Let $\\mathbb L$ be a weighted $\\mathbb{Z}^2$-periodic planar graph, and let $\\mathbb{Z}^2 E$ be a large-index sublattice of $\\mathbb{Z}^2$. For $\\mathbb L$ bipartite we show that the dimer partition function on the quotient $\\mathbb{L}/(\\mathbb{Z}^2 E)$ has the asymptotic expansion $\\exp[A f_0 + \\text{fsc} + o(1)]$, where $A$ is the area of $\\mathbb{L}/(\\mathbb{Z}^2 E)$, $f_0$ is the free energy density in the bulk, and $\\text{fsc...

Europe of energy and transports

International Nuclear Information System (INIS)

Ruete, M.

2006-01-01

The Directorate-General for Energy and Transport (DG TREN), based in Brussels, reports to Jacques Barrot, Vice-President of the European Commission, Commissioner for Transport and Andris Piebalgs, Commissioner for Energy. The Directorate-General for Energy and Transport is headed by Matthias Ruete and has a staff of over 1000 people in ten Directorates located in Brussels and Luxembourg. In addition to the development of Community transport and energy policies, including dealing with State aid, the Directorate-General is responsible for managing the financial support programmes for the trans-European networks, technological development and innovation. In this paper, M. Ruete tells us more about these missions

Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin

Science.gov (United States)

Dev, S.; Giri, K.; Majumder, M.; Sathyamurthy, N.

2015-10-01

The O-HṡṡṡN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the Møller-Plesset second-order perturbation theory (MP2) and the 6-31g** basis set. The vertical excitation energy for the lowest π → π* transition for the monomer as well as the dimer is predicted by time-dependent density functional theory. The experimentally observed red shift of excitation wavelength on oligomerisation is explained in terms of the change in the HOMO-LUMO energy gap due to complex formation. The impact of dimer formation on the proton magnetic resonance spectrum of serotonin monomer is also examined.

Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer

International Nuclear Information System (INIS)

Heger, Matthias; Suhm, Martin A.; Mata, Ricardo A.

2014-01-01

The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution comes from post-MP2 electron correlation effects, which appear not to be captured by any of the popular density functionals. We also identify that the major deficiency is in the description of the donor OH bond. Together with estimates for the electronic and harmonically zero-point corrected dimer binding energies, this work provides essential constraints for a quantitative description of this simple hydrogen bond. The spectroscopic dissociation energy is predicted to be larger than 18 kJ/mol and the harmonic OH-stretching fundamental shifts by about −121 cm −1 upon dimerization, somewhat more than in the anharmonic experiment (−111 cm −1 )

Energy and transportation(*)

Science.gov (United States)

Hermans, J.

2015-08-01

Transportation takes a considerable and increasing fraction of the energy use worldwide, and more than half the oil consumption. By far the largest part is used by cars powered by internal combustion engines. The advantage of using internal combustion engines is that the energy density of liquid fuels is extremely high. The disadvantage is that gasoline and diesel engines have a poor performance: 20 to 25% only. How does this compare with electric cars? What are the alternative transportation systems and their efficiencies anyway? In this lecture we analyse the efficiency of various transport systems, using elementary physics principles. We will look at cars, buses, trains and TGVs, ships and aircraft. In addition, the efficiency of human powered vehicles will be considered. New and promising developments in the field of Intelligent Transportation Systems, like Cooperative Adaptive Cruise Control, are also discussed.

Novel covalently linked insulin dimer engineered to investigate the function of insulin dimerization

DEFF Research Database (Denmark)

Vinther, Tine N.; Norrman, Mathias; Strauss, Holger M.

2012-01-01

An ingenious system evolved to facilitate insulin binding to the insulin receptor as a monomer and at the same time ensure sufficient stability of insulin during storage. Insulin dimer is the cornerstone of this system. Insulin dimer is relatively weak, which ensures dissociation into monomers...... in the circulation, and it is stabilized by hexamer formation in the presence of zinc ions during storage in the pancreatic ß-cell. Due to the transient nature of insulin dimer, direct investigation of this important form is inherently difficult. To address the relationship between insulin oligomerization...... and insulin stability and function, we engineered a covalently linked insulin dimer in which two monomers were linked by a disulfide bond. The structure of this covalent dimer was identical to the self-association dimer of human insulin. Importantly, this covalent dimer was capable of further oligomerization...

The two-state dimer receptor model: a general model for receptor dimers.

Science.gov (United States)

Franco, Rafael; Casadó, Vicent; Mallol, Josefa; Ferrada, Carla; Ferré, Sergi; Fuxe, Kjell; Cortés, Antoni; Ciruela, Francisco; Lluis, Carmen; Canela, Enric I

2006-06-01

Nonlinear Scatchard plots are often found for agonist binding to G-protein-coupled receptors. Because there is clear evidence of receptor dimerization, these nonlinear Scatchard plots can reflect cooperativity on agonist binding to the two binding sites in the dimer. According to this, the "two-state dimer receptor model" has been recently derived. In this article, the performance of the model has been analyzed in fitting data of agonist binding to A(1) adenosine receptors, which are an example of receptor displaying concave downward Scatchard plots. Analysis of agonist/antagonist competition data for dopamine D(1) receptors using the two-state dimer receptor model has also been performed. Although fitting to the two-state dimer receptor model was similar to the fitting to the "two-independent-site receptor model", the former is simpler, and a discrimination test selects the two-state dimer receptor model as the best. This model was also very robust in fitting data of estrogen binding to the estrogen receptor, for which Scatchard plots are concave upward. On the one hand, the model would predict the already demonstrated existence of estrogen receptor dimers. On the other hand, the model would predict that concave upward Scatchard plots reflect positive cooperativity, which can be neither predicted nor explained by assuming the existence of two different affinity states. In summary, the two-state dimer receptor model is good for fitting data of binding to dimeric receptors displaying either linear, concave upward, or concave downward Scatchard plots.

Energy planning and energy efficiency assistance

Energy Technology Data Exchange (ETDEWEB)

Markel, L. [Electrotek Concepts, Inc., Knoxville, TN (United States)

1995-12-31

Electrotek is an engineering services company specializing in energy-related programs. Clients are most utilities, large energy users, and the U.S. Electric Power Research Institute. Electrotek has directed energy projects for the U.S. Agency for International Development and the U.S. Department of Energy in Poland and other countries of Central Europe. The objective is to assist the host country organizations to identify and implement appropriate energy efficiency and pollution reduction technologies, to transfer technical and organizational knowledge, so that further implementations are market-driven, without needed continuing foreign investment. Electrotek has worked with the Silesian Power Distribution Company to design an energy efficiency program for industrial customers that has proven to be profitable for the company and for its customers. The program has both saved energy and costs, and reduced pollution. The program is expanding to include additional customers, without needing more funding from the U.S. government.

Interaction with the 5D3 monoclonal antibody is regulated by intramolecular rearrangements but not by covalent dimer formation of the human ABCG2 multidrug transporter

DEFF Research Database (Denmark)

Özvegy-Laczka, Csilla; Laczkó, Rozália; Hegedűs, Csilla

2008-01-01

D3 monoclonal antibody shows a function-dependent reactivity to an extracellular epitope of the ABCG2 transporter. In the current experiments we have further characterized the 5D3-ABCG2 interaction. The effect of chemical cross-linking and the modulation of extracellular S-S bridges...... on the transporter function and 5D3 reactivity of ABCG2 were investigated in depth. We found that several protein cross-linkers greatly increased 5D3 labeling in ABCG2 expressing HEK cells; however, there was no correlation between covalent dimer formation, the inhibition of transport activity, and the increase in 5...

Dimer coverings on random multiple chains of planar honeycomb lattices

International Nuclear Information System (INIS)

Ren, Haizhen; Zhang, Fuji; Qian, Jianguo

2012-01-01

We study dimer coverings on random multiple chains. A multiple chain is a planar honeycomb lattice constructed by successively fusing copies of a ‘straight’ condensed hexagonal chain at the bottom of the previous one in two possible ways. A random multiple chain is then generated by admitting the Bernoulli distribution on the two types of fusing, which describes a zeroth-order Markov process. We determine the expectation of the number of the pure dimer coverings (perfect matchings) over the ensemble of random multiple chains by the transfer matrix approach. Our result shows that, with only two exceptions, the average of the logarithm of this expectation (i.e., the annealed entropy per dimer) is asymptotically nonzero when the fusing process goes to infinity and the length of the hexagonal chain is fixed, though it is zero when the fusing process and the length of the hexagonal chain go to infinity simultaneously. Some numerical results are provided to support our conclusion, from which we can see that the asymptotic behavior fits well to the theoretical results. We also apply the transfer matrix approach to the quenched entropy and reveal that the quenched entropy of random multiple chains has a close connection with the well-known Lyapunov exponent of random matrices. Using the theory of Lyapunov exponents we show that, for some random multiple chains, the quenched entropy per dimer is strictly smaller than the annealed one when the fusing process goes to infinity. Finally, we determine the expectation of the free energy per dimer over the ensemble of the random multiple chains in which the three types of dimers in different orientations are distinguished, and specify a series of non-random multiple chains whose free energy per dimer is asymptotically equal to this expectation. (paper)

Financial assistance to states and tribes to support emergency preparedness and response and the safe transportation of hazardous shipments: 1996 Update

International Nuclear Information System (INIS)

Bradbury, J.A.; Leyson, J.; Lester, M.K.

1996-07-01

This report revises and updates the 1995 report Financial Assistance to States and Tribes to Support Emergency Preparedness and Response and the Safe Transportation of Hazardous Shipments, PNL-10260 (UC-620). The presentation of data and some of the data reported have been changed; these data supersede those presented in the earlier publication. All data have been updated to fiscal year 1995, with the exception of FEMA data that are updated to fiscal year 1994 only. The report identifies and summarizes existing sources of financial assistance to States and Tribes in preparing and responding to transportation emergencies and ensuring the safe transportation of hazardous shipments through their jurisdictions. It is intended for use as an information resource for the U.S. Department of Energy's Office of Environmental Management (EM), Office of Transportation, Emergency Management, and Analytical Services (EM-76)

Energy and transportation(*

Directory of Open Access Journals (Sweden)

Hermans J.

2015-01-01

Full Text Available Transportation takes a considerable and increasing fraction of the energy use worldwide, and more than half the oil consumption. By far the largest part is used by cars powered by internal combustion engines. The advantage of using internal combustion engines is that the energy density of liquid fuels is extremely high. The disadvantage is that gasoline and diesel engines have a poor performance: 20 to 25% only. How does this compare with electric cars? What are the alternative transportation systems and their efficiencies anyway? In this lecture we analyse the efficiency of various transport systems, using elementary physics principles. We will look at cars, buses, trains and TGVs, ships and aircraft. In addition, the efficiency of human powered vehicles will be considered. New and promising developments in the field of Intelligent Transportation Systems, like Cooperative Adaptive Cruise Control, are also discussed.

Novel covalently linked insulin dimer engineered to investigate the function of insulin dimerization.

Directory of Open Access Journals (Sweden)

Tine N Vinther

Full Text Available An ingenious system evolved to facilitate insulin binding to the insulin receptor as a monomer and at the same time ensure sufficient stability of insulin during storage. Insulin dimer is the cornerstone of this system. Insulin dimer is relatively weak, which ensures dissociation into monomers in the circulation, and it is stabilized by hexamer formation in the presence of zinc ions during storage in the pancreatic β-cell. Due to the transient nature of insulin dimer, direct investigation of this important form is inherently difficult. To address the relationship between insulin oligomerization and insulin stability and function, we engineered a covalently linked insulin dimer in which two monomers were linked by a disulfide bond. The structure of this covalent dimer was identical to the self-association dimer of human insulin. Importantly, this covalent dimer was capable of further oligomerization to form the structural equivalent of the classical hexamer. The covalently linked dimer neither bound to the insulin receptor, nor induced a metabolic response in vitro. However, it was extremely thermodynamically stable and did not form amyloid fibrils when subjected to mechanical stress, underlining the importance of oligomerization for insulin stability.

Theoretical Research on the Mechanism of the Dimerization Reactions of Alkyl Ketene

Directory of Open Access Journals (Sweden)

Zhiguo Zhang

2013-01-01

Full Text Available A quantum chemical method was employed to investigate the mechanism of dimerization reactions of alkyl ketene. All the geometric configurations of the stationary points on the reactions path were optimized with Gaussian03 employing density functional theory at the B3LYP/6-311G++(d, p level by energy gradient technique. The transition states were also investigated through synchronous transit method, and its reasonability was confirmed by using frequency analysis and intrinsic reaction coordinate analysis. The results can be summed up as follows: according to the frontier orbital theory, the dimerization reaction (3 to generate four-membered carbon cyclic product P3 is forbidden. Two different dimerization processes of alkyl ketene are all concerted but nonsynchronous, taking place through twisted four-membered cyclic transition states. The activation energies were calculated to be 34.54 and 61.73 kJ/mol, respectively for the two ketene dimerization processes. Calculation results satisfactorily explained the experimental facts.

Transportation energy use in Mexico

Energy Technology Data Exchange (ETDEWEB)

Sheinbaum, C.; Meyers, S.; Sathaye, J.

1994-07-01

This report presents data on passenger travel and freight transport and analysis of the consequent energy use in Mexico during the 1970--1971 period. We describe changes in modal shares for passenger travel and freight transport, and analyze trends in the energy intensity of different modes. We look in more detail at transportation patterns, energy use, and the related environmental problems in the Mexico City Metropolitan Area, and also discuss policies that have been implemented there to reduce emissions from vehicles.

Study of DNA Origami Dimerization and Dimer Dissociation Dynamics and of the Factors that Limit Dimerization.

Science.gov (United States)

Liber, Miran; Tomov, Toma E; Tsukanov, Roman; Berger, Yaron; Popov, Mary; Khara, Dinesh C; Nir, Eyal

2018-06-01

Organizing DNA origami building blocks into higher order structures is essential for fabrication of large structurally and functionally diverse devices and molecular machines. Unfortunately, the yields of origami building block attachment reactions are typically not sufficient to allow programed assembly of DNA devices made from more than a few origami building blocks. To investigate possible reasons for these low yields, a detailed single-molecule fluorescence study of the dynamics of rectangular origami dimerization and origami dimer dissociation reactions is conducted. Reactions kinetics and yields are investigated at different origami and ion concentrations, for different ion types, for different lengths of bridging strands, and for the "sticky end" and "weaving welding" attachment techniques. Dimerization yields are never higher than 86%, which is typical for such systems. Analysis of the dynamic data shows that the low yield cannot be explained by thermodynamic instability or structural imperfections of the origami constructs. Atomic force microscopy and gel electrophoresis evidence reveal self-dimerization of the origami monomers, likely via blunt-end interactions made possible by the presence of bridging strands. It is suggested that this mechanism is the major factor that inhibits correct dimerization and means to overcome it are discussed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High-Energy Beam Transport system

International Nuclear Information System (INIS)

Melson, K.E.; Farrell, J.A.; Liska, D.J.

1979-01-01

The High-Energy Beam Transport (HEBT) system for the Fusion Materials Irradiation Test (FMIT) Facility is to be installed at the Hanford Engineering Development Laboratory (HEDL) at Richland, Washington. The linear accelerator must transport a large emittance, high-current, high-power, continuous-duty deuteron beam with a large energy spread either to a lithium target or a beam stop. A periodic quadrupole and bending-magnet system provides the beam transport and focusing on target with small beam aberrations. A special rf cavity distributes the energy in the beam so that the Bragg Peak is distributed within the lithium target. Operation of the rf control system, the Energy Dispersion Cavity (EDC), and the beam transport magnets is tested on the beam stop during accelerator turn-on. Characterizing the beam will require extensions of beam diagnostic techniques and noninterceptive sensors. Provisions are being made in the facility for suspending the transport system from overhead supports using a cluster system to simplify maintenance and alignment techniques

How different is the borazine-acetylene dimer from the benzene-acetylene dimer? A matrix isolation infrared and ab initio quantum chemical study

Science.gov (United States)

Verma, Kanupriya; Viswanathan, K. S.; Majumder, Moumita; Sathyamurthy, N.

2017-11-01

The 1:1 dimer of borazine-acetylene has been studied for the first time, both experimentally and computationally. The borazine-acetylene dimer was trapped in Ar and N2 matrices, and studied using infrared spectroscopy. Our experiments clearly revealed two isomers of the borazine-acetylene complex, one in which the N-H of borazine interacted with the carbon of acetylene, and another in which the C-H of acetylene formed a hydrogen bond with a nitrogen atom of borazine. The formation of both isomers in the matrix was evidenced by shifts in the vibrational frequencies of the appropriate modes. Reassuringly, the experimental observations were corroborated by our computations using the second-order Møller-Plesset perturbation theoretic method and coupled-cluster singles, doubles and perturbative triples method in conjunction with different Dunning basis sets, which indicated both these isomers to be stable minima, with the N-HṡṡṡC complex being the global minimum. Atoms-in-molecules and energy decomposition analysis were also carried out for the different isomers of the dimer. These studies reveal that replacing the three C-C linkages in benzene with three B-N linkages in borazine modifies the interaction in the dimer sufficiently, to result in a different potential energy landscape for the borazine-acetylene system when compared with the benzene-acetylene system.

Transport Energy Impact Analysis; NREL (National Renewable Energy Laboratory)

Energy Technology Data Exchange (ETDEWEB)

Gonder, J.

2015-05-13

Presented at the Sustainable Transportation Energy Pathways Spring 2015 Symposium on May 13, 2015, this presentation by Jeff Gonder of the National Renewable Energy Laboratory (NREL) provides information about NREL's transportation energy impact analysis of connected and automated vehicles.

Financial assistance to States and tribes to support emergency preparedness and response and the safe transportation of hazardous shipments

International Nuclear Information System (INIS)

Bradbury, J.A.; Jones, M.L.

1995-01-01

This report identifies and summarizes existing sources of financial assistance to States and Indian tribes in preparing and responding to transportation emergencies and ensuring the safe transportation of hazardous shipments through their jurisdictions. The report has been prepared as an information resource for the US Department of Energy's Office of Environmental Restoration and Waste Management, Office of Transportation, Emergency Management and Analytical Services. The report discusses funding programs administered by the following Federal agencies: Federal Emergency Management Agency; Department of Transportation; the Environmental Protection Agency; and the Department of Energy. Also included is a summary of fees assessed by some States on carriers of hazardous materials and hazardous waste. The discussion of programs is supplemented by an Appendix that provides a series of tables summarizing funding sources and amounts. The report includes several conclusions concerning the level of funding provided to Indian tribes, the relative ranking of funding sources and the variation among States in overall revenues for emergency response and safe transportation

Transportation energy data book: edition 16

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C. [Lockheed Martin Energy Systems, Inc., Oak Ridge, TN (United States); McFarlin, D.N. [Tennessee Univ., Knoxville, TN (United States)

1996-07-01

The Transportation Energy Data Book: Edition 16 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. Each of the major transportation modes is treated in separate chapters or sections. Chapter 1 compares U.S. transportation data with data from other countries. Aggregate energy use and energy supply data for all modes are presented in Chapter 2. The highway mode, which accounts for over three-fourths of total transportation energy consumption, is dealt with in Chapter 3. Topics in this chapter include automobiles, trucks, buses, fleet vehicles, federal standards, fuel economies, and high- occupancy vehicle lane data. Household travel behavior characteristics are displayed in Chapter 4. Chapter 5 contains information on alternative fuels and alternative fuel vehicles. Chapter 6 covers the major nonhighway modes: air, water, and rail. The last chapter, Chapter 7, presents data on environmental issues relating to transportation.

Transportation energy data book

Science.gov (United States)

2009-01-01

The Transportation Energy Data Book: Edition 28 is a statistical compendium prepared and : published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of : Energy, Office of Energy Efficiency and Renewable Energy, Vehicl...

Spectroscopic features of dimer and dangling bond E' centres in amorphous silica

International Nuclear Information System (INIS)

Mukhopadhyay, Sanghamitra; Sushko, Peter V; Mashkov, Vladimir A; Shluger, Alexander L

2005-01-01

We performed first-principle embedded cluster calculations of the hyperfine parameters, g-tensors and optical excitation energies for the dimer and back-projected configurations of the E' centre in amorphous silica. The optical transition energies of these defects are calculated for the first time. We predict a strong optical transition at about 6.3 eV for the dimer configuration and a relatively weak transition at 5.6 eV for the back-projected configuration of the E' centre. These predictions could be used for further experimental identification of these centres. Our results support the dimer model of the E' δ centre, and for the first time provide a full range of spectroscopic parameters for the back-projected configuration of the E' centre in amorphous silica

Entanglement in a Dimerized Antiferromagnetic Heisenberg Chain

OpenAIRE

Hao, Xiang; Zhu, Shiqun

2008-01-01

The entanglement properties in an antiferromagnetic dimerized Heisenberg spin-1/2 chain are investigated. The entanglement gap, which is the difference between the ground-state energy and the minimal energy that any separable state can attain, is calculated to detect the entanglement. It is found that the entanglement gap can be increased by varying the alternation parameter. Through thermal energy, the witness of the entanglement can determine a characteristic temperature below that an entan...

United States Department of Energy Automated Transportation Management System

International Nuclear Information System (INIS)

Portsmouth, J.H.

1992-01-01

At the US Department of Energy (DOE) 80 transportation facilities, each contractor's transportation management operation has different internal and site specific procedures, and reports to a DOE regional Field Office Traffic Manager (FOTM). The DOE Transportation Management Program (TMP) has the responsibility to manage a transportation program for safe, efficient, and economical transportation of DOE-owned materials. The TMP develops and administers transportation/traffic operations management policies and programs for materials; including radioactive materials, other hazardous materials, hazardous substances, and hazardous wastes, pursuant to applicable federal regulations, such as the Code of Federal Register, Sections 40 and 49. Transportation management has become an increasingly critical primarily because of transportation issues regarding the shipment of radioactive materials and hazardous wastes that are frequently the focus of public concerns. A large shipments and requiring millions of business transactions necessitates the establishment of automated systems, programs, procedures, and controls to ensure that the transportation management process in being handled in a safe, efficient, and economical manner. As the mission of many DOE facilities changes from production of special nuclear materials for defense purposes to environmental restoration and waste management, the role of transportation management will become even more important to the safe and efficient movement of waste materials to prescribed locations. In support of this role, the Automated Transportation Management System (ATMS) was conceived to assist the DOE and its contractors in the performance of their day-to-day transportation management activities. The ATMS utilizes the latest in technology and will supply state-of-the-art automated transportation management for current and future DOE transportation requirements

10 CFR 605.5 - The Office of Energy Research Financial Assistance Program.

Science.gov (United States)

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false The Office of Energy Research Financial Assistance Program. 605.5 Section 605.5 Energy DEPARTMENT OF ENERGY (CONTINUED) ASSISTANCE REGULATIONS THE OFFICE OF ENERGY RESEARCH FINANCIAL ASSISTANCE PROGRAM § 605.5 The Office of Energy Research Financial Assistance Program. (a) DOE may issue, under the Office o...

Pennsylvania Department of Transportation's Local Technical Assistance Program (LTAP).

Science.gov (United States)

2010-11-01

The Pennsylvania Department of Transportations (PennDOT) Local Technical Assistance Program : (LTAP) was awarded to the Pennsylvania State Association of Township Supervisors (PSATS), with the : contract start date of December 1, 2005. PSATS led t...

Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

International Nuclear Information System (INIS)

Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

2016-01-01

Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

Energy Technology Data Exchange (ETDEWEB)

Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

2016-10-20

Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

Asymmetric monometallic nanorod nanoparticle dimer and related compositions and methods

KAUST Repository

Han, Yu

2016-03-31

The fabrication of asymmetric monometallic nanocrystals with novel properties for plasmonics, nanophotonics and nanoelectronics. Asymmetric monometallic plasmonic nanocrystals are of both fundamental synthetic challenge and practical significance. In an example, a thiol-ligand mediated growth strategy that enables the synthesis of unprecedented Au Nanorod-Au Nanoparticle (AuNR-AuNP) dimers from pre-synthesized AuNR seeds. Using high-resolution electron microscopy and tomography, crystal structure and three-dimensional morphology of the dimer, as well as the growth pathway of the AuNP on the AuNR seed, was investigated for this example. The dimer exhibits an extraordinary broadband optical extinction spectrum spanning the UV, visible, and near infrared regions (300 - 1300 nm). This unexpected property makes the AuNR-AuNP dimer example useful for many nanophotonic applications. In two experiments, the dimer example was tested as a surface- enhanced Raman scattering (SERS) substrate and a solar light harvester for photothermal conversion, in comparison with the mixture of AuNR and AuNP. In the SERS experiment, the dimer example showed an enhancement factor about 10 times higher than that of the mixture, when the excitation wavelength (660 nm) was off the two surface plasmon resonance (SPR) bands of the mixture. In the photothermal conversion experiment under simulated sunlight illumination, the dimer example exhibited an energy conversion efficiency about 1.4 times as high as that of the mixture.

Non-Covalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

KAUST Repository

Ryno, Sean

2016-05-18

Non-covalent interactions determine in large part the thermodynamic aspects of molecular packing in organic crystals. Using a combination of symmetry-adapted perturbation theory (SAPT) and classical multipole electrostatics, we describe the interaction potential energy surfaces for dimers of the oligoacene family, from benzene to hexacene. An analysis of these surfaces and a thorough assessment of dimers extracted from the reported crystal structures underline that high-order interactions (i.e., three-body non-additive interactions) must be considered in order to rationalize the details of the crystal structures. A comparison of the SAPT electrostatic energy with the multipole interaction energy demonstrates the importance of the contribution of charge penetration, which is shown to account for up to 50% of the total interaction energy in dimers extracted from the experimental single crystals; in the case of the most stable co-facial model dimers, this contribution is even larger than the total interaction energy. Our results highlight the importance of taking account of charge penetration in studies of the larger oligoacenes.

Transportation energy data book: Edition 13

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.; Strang, S.G.

1993-03-01

The Transportation Energy Data Book: Edition 13 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. Each of the major transportation modes -- highway, air, water, rail, pipeline -- is treated in separate chapters or sections. Chapter 1 compares US transportation data with data from seven other countries. Aggregate energy use and energy supply data for all modes are presented in Chapter 2. The highway mode, which accounts for over three-fourths of total transportation energy consumption, is dealt with in Chapter 3. Topics in this chapter include automobiles, trucks, buses, fleet automobiles, federal standards, fuel economies, and vehicle emission data. Household travel behavior characteristics are displayed in Chapter 4. Chapter 5 contains information on alternative fuels and alternatively-fueled vehicles. The last chapter, Chapter 6, covers each of the nonhighway modes: air, water, pipeline, and rail, respectively.

Transportation energy data book: Edition 13

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.; Strang, S.G.

1993-03-01

The Transportation Energy Data Book: Edition 13 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. Each of the major transportation modes - highway, air, water, rail, pipeline - is treated in separate chapters or sections. Chapter 1 compares US transportation data with data from seven other countries. Aggregate energy use and energy supply data for all modes are presented in Chapter 2. The highway mode, which accounts for over three-fourths of total transportation energy consumption, is dealt with in Chapter 3. Topics in this chapter include automobiles, trucks, buses, fleet automobiles, federal standards, fuel economies, and vehicle emission data. Household travel behavior characteristics are displayed in Chapter 4. Chapter 5 contains information on alternative fuels and alternatively-fueled vehicles. The last chapter, Chapter 6, covers each of the nonhighway modes: air, water, pipeline, and rail, respectively.

Transportation energy data book: Edition 12

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.; Morris, M.D.

1992-03-01

The Transportation Energy Data Book: Edition 12 is a statistical compendium prepared and published by Oak Ridge National Laboratory under contract with the Office of Transportation Technologies in the Department of Energy. Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. Each of the major transportation modes--highway, air, water, rail, pipeline--is treated in separate chapters or sections. Chapter 1 compares US transportation data with data from seven other countries. Aggregate energy use and energy supply data for all modes are presented in Chapter 2. The highway mode, which accounts for over three-fourths of total transportation energy consumption, is dealt with in Chapter 3. Topics in this chapter include automobiles, trucks, buses, fleet automobiles, federal standards, fuel economies, and vehicle emission data. Household travel behavior characteristics are displayed in Chapter 4. Chapter 5 contains information on alternative fuels and alternatively-fueled vehicles. The last chapter, Chapter 6, covers each of the nonhighway modes: air, water, pipeline, and rail, respectively.

Effects of Dimerization of Serratia marcescens Endonuclease on Water Dynamics.

Energy Technology Data Exchange (ETDEWEB)

Chen, Chuanying; Beck, Brian W.; Krause, Kurt; Weksberg, Tiffany E.; Pettitt, Bernard M.

2007-02-15

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The dynamics and structure of Serratia marcescens endonuclease and its neighboring solvent are investigated by molecular dynamics (MD). Comparisons are made with structural and biochemical experiments. The dimer form is physiologic and functions more processively than the monomer. We previously found a channel formed by connected clusters of waters from the active site to the dimer interface. Here, we show that dimerization clearly changes correlations in the water structure and dynamics in the active site not seen in the monomer. Our results indicate that water at the active sites of the dimer is less affected compared with bulk solvent than in the monomer where it has much slower characteristic relaxation times. Given that water is a required participant in the reaction, this gives a clear advantage to dimerization in the absence of an apparent ability to use both active sites simultaneously.

Alkane dimers interaction

DEFF Research Database (Denmark)

Ferrighi, Lara; Madsen, Georg Kent Hellerup; Hammer, Bjørk

2010-01-01

The interaction energies of a series of n-alkane dimers, from methane to decane, have been investigated with Density Functional Theory (DFT), using the MGGA-M06-L density functional. The results are compared both to the available wavefunction-based values as well as to dispersion corrected DFT...... values. The MGGA-M06-L density functional is a semi-local functional designed and has proven to provide accurate estimates of dispersion interactions for several systems at moderate computational cost. In the present application, it reproduces the trends obtained by the more expensive wavefunction...

Efficient Solar-Thermal Energy Harvest Driven by Interfacial Plasmonic Heating-Assisted Evaporation.

Science.gov (United States)

Chang, Chao; Yang, Chao; Liu, Yanming; Tao, Peng; Song, Chengyi; Shang, Wen; Wu, Jianbo; Deng, Tao

2016-09-07

The plasmonic heating effect of noble nanoparticles has recently received tremendous attention for various important applications. Herein, we report the utilization of interfacial plasmonic heating-assisted evaporation for efficient and facile solar-thermal energy harvest. An airlaid paper-supported gold nanoparticle thin film was placed at the thermal energy conversion region within a sealed chamber to convert solar energy into thermal energy. The generated thermal energy instantly vaporizes the water underneath into hot vapors that quickly diffuse to the thermal energy release region of the chamber to condense into liquids and release the collected thermal energy. The condensed water automatically flows back to the thermal energy conversion region under the capillary force from the hydrophilic copper mesh. Such an approach simultaneously realizes efficient solar-to-thermal energy conversion and rapid transportation of converted thermal energy to target application terminals. Compared to conventional external photothermal conversion design, the solar-thermal harvesting device driven by the internal plasmonic heating effect has reduced the overall thermal resistance by more than 50% and has demonstrated more than 25% improvement of solar water heating efficiency.

Visualization of multipolar longitudinal and transversal surface plasmon modes in nanowire dimers.

Science.gov (United States)

Alber, Ina; Sigle, Wilfried; Müller, Sven; Neumann, Reinhard; Picht, Oliver; Rauber, Markus; van Aken, Peter A; Toimil-Molares, Maria Eugenia

2011-12-27

We study the transversal and longitudinal localized surface plasmon resonances in single nanowires and nanowire dimers excited by the fast traveling electron beam in a transmission electron microscope equipped with high-resolution electron energy-loss spectroscopy. Bright and dark longitudinal modes up to the fifth order are resolved on individual metallic nanowires. On nanowire dimers, mode splitting into bonding and antibonding is measured up to the third order for several dimers with various aspect ratio and controlled gap size. We observe that the electric field maxima of the bonding modes are shifted toward the gap, while the electric field maxima of the antibonding modes are shifted toward the dimer ends. Finally, we observe that the transversal mode is not detected in the region of the dimer gap and decays away from the rod more rapidly than the longitudinal modes.

Transportation energy data book: Edition 15

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

1995-05-01

The Transportation Energy Data Book: Edition 15 is a statistical compendium. Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. Purpose of this document is to present relevant statistical data in the form of tables and graphs. Each of the major transportation modes is treated in separate chapters or sections. Chapter I compares US transportation data with data from other countries. Aggregate energy use and energy supply data for all modes are presented in Chapter 2. The highway mode, which accounts for over three-fourths of total transportation energy consumption, is dealt with in Chapter 3. Topics in this chapter include automobiles, trucks, buses, fleet vehicles, federal standards, fuel economies, and high-occupancy vehicle lane data. Household travel behavior characteristics are displayed in Chapter 4. Chapter 5 contains information on alternative fuels and alternative fuel vehicles. Chapter 6 covers the major nonhighway modes: air, water, and rail. The last chapter, Chapter 7, presents data environmental issues relating to transportation.

Biosynthesis of intestinal microvillar proteins. Dimerization of aminopeptidase N and lactase-phlorizin hydrolase

DEFF Research Database (Denmark)

Danielsen, E M

1990-01-01

of dimers of this enzyme therefore occurs prior to the Golgi-associated processing, and the slow rate of dimerization may be the rate-limiting step in the transport from the endoplasmic reticulum to the Golgi complex. For lactase-phlorizin hydrolase, the posttranslational processing includes a proteolytic......The pig intestinal brush border enzymes aminopeptidase N (EC 3.4.11.2) and lactase-phlorizin hydrolase (EC 3.2.1.23-62) are present in the microvillar membrane as homodimers. Dimethyl adipimidate was used to cross-link the two [35S]methionine-labeled brush border enzymes from cultured mucosal...... explants. For aminopeptidase N, dimerization did not begin until 5-10 min after synthesis, and maximal dimerization by cross-linking of the transient form of the enzyme required 1 h, whereas the mature form of aminopeptidase N cross-linked with unchanged efficiency from 45 min to 3 h of labeling. Formation...

ATP-induced conformational changes of nucleotide-binding domains in an ABC transporter. Importance of the water-mediated entropic force.

Science.gov (United States)

Hayashi, Tomohiko; Chiba, Shuntaro; Kaneta, Yusuke; Furuta, Tadaomi; Sakurai, Minoru

2014-11-06

ATP binding cassette (ABC) proteins belong to a superfamily of active transporters. Recent experimental and computational studies have shown that binding of ATP to the nucleotide binding domains (NBDs) of ABC proteins drives the dimerization of NBDs, which, in turn, causes large conformational changes within the transmembrane domains (TMDs). To elucidate the active substrate transport mechanism of ABC proteins, it is first necessary to understand how the NBD dimerization is driven by ATP binding. In this study, we selected MalKs (NBDs of a maltose transporter) as a representative NBD and calculated the free-energy change upon dimerization using molecular mechanics calculations combined with a statistical thermodynamic theory of liquids, as well as a method to calculate the translational, rotational, and vibrational entropy change. This combined method is applied to a large number of snapshot structures obtained from molecular dynamics simulations containing explicit water molecules. The results suggest that the NBD dimerization proceeds with a large gain of water entropy when ATP molecules bind to the NBDs. The energetic gain arising from direct NBD-NBD interactions is canceled by the dehydration penalty and the configurational-entropy loss. ATP hydrolysis induces a loss of the shape complementarity between the NBDs, which leads to the dissociation of the dimer, due to a decrease in the water-entropy gain and an increase in the configurational-entropy loss. This interpretation of the NBD dimerization mechanism in concert with ATP, especially focused on the water-mediated entropy force, is potentially applicable to a wide variety of the ABC transporters.

Dimer monomer transition and dimer re-formation play important role for ATM cellular function during DNA repair

International Nuclear Information System (INIS)

Du, Fengxia; Zhang, Minjie; Li, Xiaohua; Yang, Caiyun; Meng, Hao; Wang, Dong; Chang, Shuang; Xu, Ye; Price, Brendan; Sun, Yingli

2014-01-01

Highlights: • ATM phosphorylates the opposite strand of the dimer in response to DNA damage. • The PETPVFRLT box of ATM plays a key role in its dimer dissociation in DNA repair. • The dephosphorylation of ATM is critical for dimer re-formation after DNA repair. - Abstract: The ATM protein kinase, is a serine/threonine protein kinase that is recruited and activated by DNA double-strand breaks, mediates responses to ionizing radiation in mammalian cells. Here we show that ATM is held inactive in unirradiated cells as a dimer and phosphorylates the opposite strand of the dimer in response to DNA damage. Cellular irradiation induces rapid intermolecular autophosphorylation of serine 1981 that causes dimer dissociation and initiates cellular ATM kinase activity. ATM cannot phosphorylate the substrates when it could not undergo dimer monomer transition. After DNA repair, the active monomer will undergo dephosphorylation to form dimer again and dephosphorylation is critical for dimer re-formation. Our work reveals novel function of ATM dimer monomer transition and explains why ATM dimer monomer transition plays such important role for ATM cellular activity during DNA repair

Mass spectrometric characterization of human serum albumin dimer: A new potential biomarker in chronic liver diseases.

Science.gov (United States)

Naldi, Marina; Baldassarre, Maurizio; Nati, Marina; Laggetta, Maristella; Giannone, Ferdinando Antonino; Domenicali, Marco; Bernardi, Mauro; Caraceni, Paolo; Bertucci, Carlo

2015-08-10

Human serum albumin (HSA) undergoes several structural alterations affecting its properties in pro-oxidant and pro-inflammatory environments, as it occurs during liver cirrhosis. These modifications include the formation of albumin dimers. Although HSA dimers were reported to be an oxidative stress biomarker, to date nothing is known about their role in liver cirrhosis and related complications. Additionally, no high sensitive analytical method was available for HSA dimers assessment in clinical settings. Thus the HSA dimeric form in human plasma was characterized by mass spectrometry using liquid chromatography tandem mass spectrometry (LC-ESI-Q-TOF) and matrix assisted laser desorption time of flight (MALDI-TOF) techniques. N-terminal and C-terminal truncated HSA, as well as the native HSA, undergo dimerization by binding another HSA molecule. This study demonstrated the presence of both homo- and hetero-dimeric forms of HSA. The dimerization site was proved to be at Cys-34, forming a disulphide bridge between two albumin molecules, as determined by LC-MS analysis after tryptic digestion. Interestingly, when plasma samples from cirrhotic subjects were analysed, the dimer/monomer ratio resulted significantly increased when compared to that of healthy subjects. These isoforms could represent promising biomarkers for liver disease. Additionally, this analytical approach leads to the relative quantification of the residual native HSA, with fully preserved structural integrity. Copyright © 2014 Elsevier B.V. All rights reserved.

Transportation Energy Data Book, Edition 18

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy C.

1998-09-01

The Transportation Energy Data Book: Edition 18 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. This edition of the Data Book has 11 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 - energy Chapter 3 - emissions; Chapter 4 - transportation and the economy; Chapter 5 - highway vehicles; Chapter 6 - Light vehicles; Chapter 7 - heavy vehicles; Chapter 8 - alternative fuel vehicles; Chapter 9 - fleet vehicles; Chapter 10 - household vehicles; and Chapter 11 - nonhighway modes. The sources used represent the latest available data.

Structural and Thermodynamic Properties of the Argon Dimer: A Computational Chemistry Exercise in Quantum and Statistical Mechanics

Science.gov (United States)

Halpern, Arthur M.

2010-01-01

Using readily available computational applications and resources, students can construct a high-level ab initio potential energy surface (PES) for the argon dimer. From this information, they can obtain detailed molecular constants of the dimer, including its dissociation energy, which compare well with experimental determinations. Using both…

Selective ligand activity at Nur/retinoid X receptor complexes revealed by dimer-specific bioluminescence resonance energy transfer-based sensors

Science.gov (United States)

Giner, Xavier C; Cotnoir-White, David; Mader, Sylvie; Lévesque, Daniel

2017-01-01

Retinoid X receptors (RXR) play a role as master regulators due to their capacity to form heterodimers with other nuclear receptors. Accordingly, retinoid signaling is involved in multiple biological processes, including development, cell differentiation, metabolism and cell death. However, the role and functions of RXR in different heterodimer complexes remain unsolved, mainly because most RXR drugs (called rexinoids) are not selective to specific heterodimer complexes. This also strongly limits the use of rexinoids for specific therapeutic approaches. In order to better characterize rexinoids at specific nuclear receptor complexes, we have developed and optimized luciferase protein complementation-based Bioluminescence Resonance Energy Transfer (BRET) assays, which can directly measure recruitment of a co-activator motif fused to yellow fluorescent protein (YFP) by specific nuclear receptor dimers. To validate the assays, we compared rexinoid modulation of co-activator recruitment by RXR homodimer, and heterodimers Nur77/RXR and Nurr1/RXR. Results reveal that some rexinoids display selective co-activator recruitment activities with homo- or hetero-dimer complexes. In particular, SR11237 (BMS649) has increased potency for recruitment of co-activator motif and transcriptional activity with the Nur77/RXR heterodimer compared to other complexes. This technology should prove useful to identify new compounds with specificity for individual dimeric species formed by nuclear receptors. PMID:26148973

Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

KAUST Repository

Mohapatra, Swagat Kumar

2014-10-03

The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

KAUST Repository

Mohapatra, Swagat Kumar; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared Heath; Timofeeva, Tatiana V.; Bredas, Jean-Luc; Marder, Seth R.; Barlow, Stephen J.

2014-01-01

The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

Measuring Energy Efficiency in China’s Transport Sector

Directory of Open Access Journals (Sweden)

Han Hao

2017-05-01

Full Text Available Energy efficiency is one of the key factors affecting energy consumption and greenhouse gas (GHG emissions. By focusing on China’s transport sector, this study comprehensively reviews and compares the energy efficiency performance of passenger vehicles, light-duty commercial vehicles, commercial road transport, commercial water transport, aviation transport and railway transport, and identifies the opportunities for further energy efficiency improvements. It is found that railway transport exhibited the greatest improvement in energy efficiency during the past decade, which was mainly driven by progress in its electrification. Passenger vehicles have also experienced considerable energy efficiency improvements, which can be mainly attributed to the establishment of mandatory fuel consumption standards. In contrast, commercial road transport has shown the least improvement, due to insufficient policy implementations. Based on the analysis, it is recommended that, as China’s present policy framework to improve energy efficiency in the transport sector is generally effective, it should be consistently maintained and successively improved. Electrification represents a major opportunity for improvement of energy efficiency in the transport sector. Such potential should be fully tapped for all transport modes. Greater effort should be put into improving the energy efficiency of commercial road transport. The policy instruments utilized to improve the energy efficiency of heavy-duty vehicles should be as intensive and effective as the policy instruments for passenger vehicles.

Shared Freight Transportation and Energy Commodities Phase One: Coal, Crude Petroleum, & Natural Gas Flows

Energy Technology Data Exchange (ETDEWEB)

Chin, Shih-Miao [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Hwang, Ho-Ling [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Davidson, Diane [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-07-01

The Freight Analysis Framework (FAF) integrates data from a variety of sources to create a comprehensive picture of nationwide freight movements among states and major metropolitan areas for all modes of transportation. It provides a national picture of current freight flows to, from, and within the United States, assigns selected flows to the transportation network, and projects freight flow patterns into the future. The latest release of FAF is known as FAF4 with a base year of 2012. The FAF4 origin-destination-commodity-mode (ODCM) matrix is provided at national, state, major metropolitan areas, and major gateways with significant freight activities (e.g., El Paso, Texas). The U.S. Department of Energy (DOE) is interested in using FAF4 database for its strategic planning and policy analysis, particularly in association with the transportation of energy commodities. However, the geographic specification that DOE requires is a county-level ODCM matrix. Unfortunately, the geographic regions in the FAF4 database were not available at the DOE desired detail. Due to this limitation, DOE tasked Oak Ridge National Laboratory (ORNL) to assist in generating estimates of county-level flows for selected energy commodities by mode of transportation.

Dopant controlled trap-filling and conductivity enhancement in an electron-transport polymer

Energy Technology Data Exchange (ETDEWEB)

Higgins, Andrew, E-mail: aehiggin@princeton.edu, E-mail: kahn@princeton.edu; Kahn, Antoine, E-mail: aehiggin@princeton.edu, E-mail: kahn@princeton.edu [Department of Electrical Engineering, Princeton University, Princeton, New Jersey 08544-5263 (United States); Mohapatra, Swagat K.; Barlow, Stephen; Marder, Seth R. [Center for Organic Photonics and Electronics and School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)

2015-04-20

Charge transport in organic semiconductors is often inhibited by the presence of tail states that extend into the band gap of a material and act as traps for charge carriers. This work demonstrates the passivation of acceptor tail states by solution processing of ultra-low concentrations of a strongly reducing air-stable organometallic dimer, the pentamethylrhodocene dimer, [RhCp*Cp]{sub 2}, into the electron transport polymer poly([N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide) -2,6-diyl]-alt-5,5′-(2,2′-bithiophene)), P(NDI{sub 2}OD-T{sub 2}). Variable-temperature current-voltage measurements of n-doped P(NDI{sub 2}OD-T{sub 2}) are presented with doping concentration varied through two orders of magnitude. Systematic variation of the doping parameter is shown to lower the activation energy for hopping transport and enhance film conductivity and electron mobility.

Moving around efficiently: Energy and transportation

Directory of Open Access Journals (Sweden)

Hermans L. J. F.

2013-06-01

Full Text Available Worldwide, transportation takes almost 20% of the total energy use, and more than half of the oil consumption. By far the largest part is used by cars powered by internal combustion engines. The reason is simple: oil and gasoline are ideal energy carriers for transportation, since their energy density is extremely high. However, in terms of energy efficiency the internal combustion engine has a poor performance: about 25% only. How does this compare with electric cars? What are the alternative transportation systems and their efficiencies anyway? In this lecture we will analyse the efficiency of various transport systems, using elementary physics principles. We will look at cars, buses, trains and TGVs, ships, aircraft and zeppelins. Also the efficiency of human powered vehicles will be considered. Special attention is given to future mobile energy carriers like hydrogen, batteries and super capacitors.

ADVANCES IN ZERO ENERGY TRANSPORTATION SYSTEMS

OpenAIRE

Ahmad, Othman

2017-01-01

Hyperloop mass transportation systems are activelydeveloped at the moment. They represent the forefront development of the ZeroEnergy Transportation systems where air drag is minimized by travelling in avacuum and friction is reduced by non-contact bearings. Hyperloop supportersare confident that the cost of their transportation systems would be lowcompared to existing transportation systems because of the low loss andtherefore low energy consumption as well as other cost-saving techniquesdoc...

Surface Plasmon-Assisted Solar Energy Conversion.

Science.gov (United States)

Dodekatos, Georgios; Schünemann, Stefan; Tüysüz, Harun

2016-01-01

The utilization of localized surface plasmon resonance (LSPR) from plasmonic noble metals in combination with semiconductors promises great improvements for visible light-driven photocatalysis, in particular for energy conversion. This review summarizes the basic principles of plasmonic photocatalysis, giving a comprehensive overview about the proposed mechanisms for enhancing the performance of photocatalytically active semiconductors with plasmonic devices and their applications for surface plasmon-assisted solar energy conversion. The main focus is on gold and, to a lesser extent, silver nanoparticles in combination with titania as semiconductor and their usage as active plasmonic photocatalysts. Recent advances in water splitting, hydrogen generation with sacrificial organic compounds, and CO2 reduction to hydrocarbons for solar fuel production are highlighted. Finally, further improvements for plasmonic photocatalysts, regarding performance, stability, and economic feasibility, are discussed for surface plasmon-assisted solar energy conversion.

Transportation Energy Data Book: Edition 14

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

1994-05-01

Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. Each of the major transportation modes is treated in separate chapters or sections. Chapter 1 compares US transportation data with data from other countries. Aggregate energy use and energy supply data for all modes are presented in Chapter 2. The highway mode, which accounts for over three-fourths of total transportation energy consumption, is dealt with in Chapter 3. Topics in this chapter include automobiles, trucks, buses, fleet vehicles, federal standards, fuel economies, and high-occupancy vehicle lane data. Household travel behavior characteristics are displayed in Chapter 4. Chapter 5 contains information on alternative fuels and alternatively-fueled vehicles. Chapter 6 covers the major nonhighway modes: air, water, and rail. The last chapter, Chapter 7, presents data environmental issues relating to transportation.

Training assessments and assistance

International Nuclear Information System (INIS)

Przybylski, J.L.

1994-07-01

The Transportation Management Division, Office of Environmental Restoration and Waste Management (TMD/EM-261), United States Department of Energy (DOE), Training Program Manager has established an independent Training Assessment Program, the intent of which is to evaluate, exclusively, transportation and packaging training activities throughout the Department of Energy (DOE) community. The results generated from an application of the Training Assessment Program are intended to be utilized as a management tool for maintaining compliance with applicable regulatory-driven training requirements. In addition, the Transportation Assessment Program can be employed to evaluate training methodologies and, through a pre-arranged, cooperative, technical assistance effort, provide each Department of Energy (DOE) site with the means necessary to enhance it's overall transportation and packaging training capabilities

Transportation energy conservation data book: edition I. 5

Energy Technology Data Exchange (ETDEWEB)

Shonka, D B; Loebl, A S; Ogle, M C; Johnson, M L; Howard, E B

1977-01-01

This document contains statistical information on the major transportation modes, their respective energy consumption patterns, and other pertinent factors influencing performance in the transportation sector. Data relating to past, present, and projected energy use and conservation in the transportation sector are presented under seven chapter headings. These focus on (1) modal transportation characteristics, (2) energy characteristics of the transportation sector, (3) energy conservation alternatives involving the transportation sector, (4) government impacts on the transportation sector, (5) the supply of energy to the transportation sector, (6) characteristics of transportation demand, and (7) miscellaneous reference materials such as energy conversion factors and geographical maps. References are included for each set of data presented, and a more general bibliography is included at the end of the book. In addition, a glossary of key terms and a subject index is provided for the user. A second edition of this document is scheduled for publication in September 1977.

Bibliography for transportation energy conservation. [578 citations

Energy Technology Data Exchange (ETDEWEB)

LaBelle, Sarah J.

1976-05-01

A listing is given of 578 reports, books, articles, and conference papers on transportation and energy. Coverage is primarily on U. S. developments and research from 1970 to 1975. Following a section of citations of general works on energy, the bibliography contains two main parts: ''Energy for Transportation'' and ''Transportation of Energy.'' Within each of these topics the arrangement is multimodal (at the urban, regional, national, or international level), then by mode. Selected information sources are listed in the last part. Within each section, entries are arranged alphabetically by author or, lacking an author, by title. References were drawn from the Transportation Center Library collection and other libraries in the Northwestern University system. An earlier bibliography, Transportation and Energy, compiled by the Transportation Center Library in March 1974, forms the basis for the arrangement and provides coverage from 1970 to 1973.

Transportation Energy Data Book, Edition 19

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

1999-09-01

The Transportation Energy Data Book: Edition 19 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (http://www-cta.ornl.gov/data/tedb.htm).

Dual energy CT pulmonary blood volume assessment in acute pulmonary embolism - correlation with D-dimer level, right heart strain and clinical outcome

International Nuclear Information System (INIS)

Bauer, Ralf W.; Frellesen, Claudia; Schell, Boris; Lehnert, Thomas; Jacobi, Volkmar; Vogl, Thomas J.; Kerl, J.M.; Renker, Matthias; Ackermann, Hanns; Schoepf, U.J.

2011-01-01

To investigate the role of perfusion defect (PD) size on dual energy CT pulmonary blood volume assessment as predictor of right heart strain and patient outcome and its correlation with d-dimer levels in acute pulmonary embolism (PE). 53 patients with acute PE who underwent DECT pulmonary angiography were retrospectively analyzed. Pulmonary PD size caused by PE was measured on DE iodine maps and quantified absolutely (VolPD) and relatively to the total lung volume (RelPD). Signs of right heart strain (RHS) on CT were determined. Information on d-dimer levels and readmission for recurrent onset of PE and death was collected. D-dimer level was mildly (r = 0.43-0.47) correlated with PD size. Patients with RHS had significantly higher VolPD (215 vs. 73 ml) and RelPD (9.9 vs. 2.9%) than patients without RHS (p 5% RelPD, while no such events were found for patients with <5% RelPD. Pulmonary blood volume on DECT in acute PE correlates with RHS and appears to be a predictor of patient outcome in this pilot study. (orig.)

Transportation Energy Futures Series: Effects of the Built Environment on Transportation: Energy Use, Greenhouse Gas Emissions, and Other Factors

Energy Technology Data Exchange (ETDEWEB)

Porter, C. D.; Brown, A.; Dunphy, R. T.; Vimmerstedt, L.

2013-03-01

Planning initiatives in many regions and communities aim to reduce transportation energy use, decrease emissions, and achieve related environmental benefits by changing land use. This report reviews and summarizes findings from existing literature on the relationship between the built environment and transportation energy use and greenhouse gas emissions, identifying results trends as well as potential future actions. The indirect influence of federal transportation and housing policies, as well as the direct impact of municipal regulation on land use are examined for their effect on transportation patterns and energy use. Special attention is given to the 'four D' factors of density, diversity, design and accessibility. The report concludes that policy-driven changes to the built environment could reduce transportation energy and GHG emissions from less than 1% to as much as 10% by 2050, the equivalent of 16%-18% of present-day urban light-duty-vehicle travel. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

Transportation Energy Futures Series. Effects of the Built Environment on Transportation. Energy Use, Greenhouse Gas Emissions, and Other Factors

Energy Technology Data Exchange (ETDEWEB)

Porter, C. D. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Inc., Golden, CO (United States); Brown, A. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Inc., Golden, CO (United States); Dunphy, R. T. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Inc., Golden, CO (United States); Vimmerstedt, L. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Inc., Golden, CO (United States)

2013-03-15

Planning initiatives in many regions and communities aim to reduce transportation energy use, decrease emissions, and achieve related environmental benefits by changing land use. This report reviews and summarizes findings from existing literature on the relationship between the built environment and transportation energy use and greenhouse gas emissions, identifying results trends as well as potential future actions. The indirect influence of federal transportation and housing policies, as well as the direct impact of municipal regulation on land use are examined for their effect on transportation patterns and energy use. Special attention is given to the 'four D' factors of density, diversity, design and accessibility. The report concludes that policy-driven changes to the built environment could reduce transportation energy and GHG emissions from less than 1% to as much as 10% by 2050, the equivalent of 16%-18% of present-day urban light-duty-vehicle travel. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

Energy transition in transport sector from energy substitution perspective

Science.gov (United States)

Sun, Wangmin; Yang, Xiaoguang; Han, Song; Sun, Xiaoyang

2017-10-01

Power and heating generation sector and transport sector contribute a highest GHG emissions and even air pollutions. This paper seeks to investigate life cycle costs and emissions in both the power sector and transport sector, and evaluate the cost-emission efficient (costs for one unit GHG emissions) of the substitution between new energy vehicles and conventional gasoline based vehicles under two electricity mix scenarios. In power sector, wind power and PV power will be cost comparative in 2030 forecasted with learning curve method. With high subsidies, new energy cars could be comparative now, but it still has high costs to lower GHG emissions. When the government subsidy policy is reversible, the emission reduction cost for new energy vehicle consumer will be 900/ton. According to the sensitive analysis, the paper suggests that the government implement policies that allocate the cost to the whole life cycle of energy production and consumption related to transport sector energy transition and policies that are in favor of new energy vehicle consumers but not the new energy car producers.

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction.

Science.gov (United States)

Montoya, Joseph H; Shi, Chuan; Chan, Karen; Nørskov, Jens K

2015-06-04

In this work, we present DFT simulations that demonstrate the ability of Cu to catalyze CO dimerization in CO2 and CO electroreduction. We describe a previously unreported CO dimer configuration that is uniquely stabilized by a charged water layer on both Cu(111) and Cu(100). Without this charged water layer at the metal surface, the formation of the CO dimer is prohibitively endergonic. Our calculations also demonstrate that dimerization should have a lower activation barrier on Cu(100) than Cu(111), which, along with a more exergonic adsorption energy and a corresponding higher coverage of *CO, is consistent with experimental observations that Cu(100) has a high activity for C-C coupling at low overpotentials. We also demonstrate that this effect is present with cations other than H(+), a finding that is consistent with the experimentally observed pH independence of C2 formation on Cu.

Dimers of nineteen-electron sandwich compounds: crystal and electronic structures, and comparison of reducing strengths.

Science.gov (United States)

Mohapatra, Swagat K; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared H; Timofeeva, Tatiana V; Brédas, Jean-Luc; Marder, Seth R; Barlow, Stephen

2014-11-17

The dimers of some Group 8 metal cyclopentadienyl/arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the X-ray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central CC σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these CC bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2 ]2 , rather similar (-1.97 to -2.15 V vs. FeCp2 (+/0) in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

2-Ethynylpyridine dimers

DEFF Research Database (Denmark)

Bakarić, Danijela; Spanget-Larsen, Jens

2018-01-01

are used to study possible 2-EP dimer structures as well as their distribution in an inert solvent such as tetrachloroethene. Experimentally, the ≡C–H stretching vibration of the 2-EPmonomer absorbs close to 3300 cm−1, whereas a broad band withmaximum around 3215 cm−1 emerges as the concentration rises...... model with counterpoise correction predict that the two most stable dimers are of the pi-stacked variety, closely followed by dimers with intermolecular ≡C–H···N hydrogen bonding; the predicted red shifts of the ≡C–H stretching wavenumbers due to hydrogen bonding are in the range 54 – 120 cm–1...

Anion Photoelectron Spectroscopy of the Homogenous 2-Hydroxypyridine Dimer Electron Induced Proton Transfer System

Science.gov (United States)

Vlk, Alexandra; Stokes, Sarah; Wang, Yi; Hicks, Zachary; Zhang, Xinxing; Blando, Nicolas; Frock, Andrew; Marquez, Sara; Bowen, Kit; Bowen Lab JHU Team

Anion photoelectron spectroscopic (PES) and density functional theory (DFT) studies on the dimer anion of (2-hydroxypyridine)2-are reported. The experimentally measured vertical detachment energy (VDE) of 1.21eV compares well with the theoretically predicted values. The 2-hydroxypyridine anionic dimer system was investigated because of its resemblance to the nitrogenous heterocyclic pyrimidine nucleobases. Experimental and theoretical results show electron induced proton transfer (EIPT) in both the lactim and lactam homogeneous dimers. Upon electron attachment, the anion can serve as the intermediate between the two neutral dimers. A possible double proton transfer process can occur from the neutral (2-hydroxypyridine)2 to (2-pyridone)2 through the dimer anion. This potentially suggests an electron catalyzed double proton transfer mechanism of tautomerization. Research supported by the NSF Grant No. CHE-1360692.

Integrated transport and renewable energy systems

DEFF Research Database (Denmark)

Mathiesen, Brian Vad; Lund, Henrik; Nørgaard, P.

2008-01-01

No single technology can solve the problem of ever increasing CO2 emissions from transport. Here, a coherent effort to integrate transport into energyplanning is proposed, using multiple means promoting sustainable transport. It is concluded that a 100 per cent renewable energy transport system...... is possible but is connected to significant challenges in the path towards it. Biomass is a limited resource and it is important to avoid effecting the production of food. The integration of the transport with the energy system is crucial as is a multi-pronged strategy. Short term solutions have to consider...

Energy transition in the transport sector

International Nuclear Information System (INIS)

Duchemin, Bruno; Genest, Sebastien

2013-01-01

Within the European framework, France has committed to a 20% reduction of its GHG emission by 2020 compared with 1990, and reaching the 'factor 4' by 2050. The 2005 POPE Act (the French Energy Policy Guidance Act) makes climate change a priority of the energy policy, setting out a 3% yearly reduction of our country's GHG emissions. This means combining energy efficiency and restraint, as is highlighted by the first chapter of the 'energy transition road-map'. Energy is a major component of transport. Designing its transition requires us to question the very organisation of our society: materials and their usage, the means of transport to favour and the infrastructures to implement, costs for competitiveness, the organisation of work and commuting... At a global scale, needs for mobility are increasing, as is the urgent need to deal with environmental problems. There are huge emerging markets for public transport, increasingly efficient and smart cars, information and transmission networks, infrastructures, the organisation of transport... However, France has all the assets to become a world leader in carbon-free transport. Succeeding in this change means organising the service to meet the needs of all, people, businesses, transport operators and industry, starting this transition right away. Policies must clearly define objectives and the means of achieving them through coordinated actions within a long term approach. The ESEC formulates a set of proposals in this direction

Estimated United States Transportation Energy Use 2005

Energy Technology Data Exchange (ETDEWEB)

Smith, C A; Simon, A J; Belles, R D

2011-11-09

A flow chart depicting energy flow in the transportation sector of the United States economy in 2005 has been constructed from publicly available data and estimates of national energy use patterns. Approximately 31,000 trillion British Thermal Units (trBTUs) of energy were used throughout the United States in transportation activities. Vehicles used in these activities include automobiles, motorcycles, trucks, buses, airplanes, rail, and ships. The transportation sector is powered primarily by petroleum-derived fuels (gasoline, diesel and jet fuel). Biomass-derived fuels, electricity and natural gas-derived fuels are also used. The flow patterns represent a comprehensive systems view of energy used within the transportation sector.

On the photophysics and photochemistry of the water dimer

Energy Technology Data Exchange (ETDEWEB)

Segarra-Marti, Javier; Merchan, Manuela [Instituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, 46071 Valencia (Spain); Roca-Sanjuan, Daniel; Lindh, Roland [Department of Chemistry - Angstroem, Theoretical Chemistry Program, Uppsala University, Box 518, 75120 Uppsala (Sweden)

2012-12-28

The photochemistry of the water dimer irradiated by UV light is studied by means of the complete active space perturbation theory//complete active space self-consistent field (CASPT2//CASSCF) method and accurate computational approaches like as minimum energy paths. Both electronic structure computations and ab initio molecular dynamics simulations are carried out. The results obtained show small shifts relative to a single water molecule on the vertical excitation energies of the dimer due to the hydrogen bond placed between the water donor (W{sub D}) and the water acceptor (W{sub A}). A red-shift and a blue-shift are predicted for the W{sub D} and W{sub A}, respectively, supporting previous theoretical and experimental results. The photoinduced chemistry of the water dimer is described as a process occurring between two single water molecules in which the effect of the hydrogen bond plays a minor role. Thus, the photoinduced decay routes correspond to two photodissociation processes, one for each water molecule. The proposed mechanism for the decay channels of the lowest-lying excited states of the system is established as the photochemical production of a hydrogen-bonded H{sub 2}O Horizontal-Ellipsis HO species plus a hydrogen H atom.

Twin boundary-assisted lithium-ion transport

KAUST Repository

Nie, Anmin

2015-01-14

With the increased need for high-rate Li-ion batteries, it has become apparent that new electrode materials with enhanced Li-ion transport should be designed. Interfaces, such as twin boundaries (TBs), offer new opportunities to navigate the ionic transport within nanoscale materials. Here, we demonstrate the effects of TBs on the Li-ion transport properties in single crystalline SnO2 nanowires. It is shown that the TB-assisted lithiation pathways are remarkably different from the previously reported lithiation behavior in SnO2 nanowires without TBs. Our in situ transmission electron microscopy study combined with direct atomic-scale imaging of the initial lithiation stage of the TB-SnO2 nanowires prove that the lithium ions prefer to intercalate in the vicinity of the (101¯) TB, which acts as conduit for lithium-ion diffusion inside the nanowires. The density functional theory modeling shows that it is energetically preferred for lithium ions to accumulate near the TB compared to perfect neighboring lattice area. These findings may lead to the design of new electrode materials that incorporate TBs as efficient lithium pathways, and eventually, the development of next generation rechargeable batteries that surpass the rate performance of the current commercial Li-ion batteries.

Energy transport in laser produced plasmas

International Nuclear Information System (INIS)

Key, M.H.

1989-06-01

The study of energy transport in laser produced plasmas is of great interest both because it tests and develops understanding of several aspects of basic plasma physics and also because it is of central importance in major applications of laser produced plasmas including laser fusion, the production of intense X-ray sources, and X-ray lasers. The three sections cover thermal electrons (energy transport in one dimension, plane targets and lateral transport from a focal spot, thermal smoothing, thermal instabilities), hot electrons (preheating in one dimension, lateral transport from a focal spot) and radiation (preheating in one dimension, lateral transport and smoothing, instabilities). (author)

Structures and energetics of lithium adatom and its dimer on graphene–a DFT study

International Nuclear Information System (INIS)

Kaur, Gagandeep; Gupta, Shuchi; Dharamvir, Keya

2015-01-01

Highlights: • For single Li adatom adsorption on graphene, it prefers H-site followed by B-site. • By the examination of the calculated cohesive energies, it is possible to conclude that both Li/Li 2 binds strongly to graphene which corroborate previous results. • The calculations showed that the interaction between Li and graphene has minimal effects on the electronic states of the graphene sheet, in agreement with previous calculations. • Charge transfer (0.338e)upon adsorption also induces significant electric dipole moments and affect total magnetic moment at B-site and T-site. • For the Li dimer adsorption, we found that horizontal orientation is favored over the vertical. • Adsorption of lithium dimer to the HH-site alters graphene sheet only by small amount ∼0.0022 Å–0.0034 Å. • The methodology demonstrated in this paper maybe applied to larger lithium clusters on graphene sheet. - Abstract: We performed a systematic density functional theory (DFT) study of the adsorption of Lithium adatom and its dimer on graphene using SIESTA package [1], in the generalized gradient approximation (GGA). The adsorption energy, geometry, charge transfer and density of states of adatom/dimer-graphene system are calculated. The calculations showed that the interaction between Li adatom and graphene is strong (∼1.07 eV) and it prefers to adsorb on H-site. Further calculations of both horizontally and vertically aligned dimers show that the adsorption is also weak for the latter orientation. The preferred orientation of each dimer was found to be parallel to graphene sheet with the two atoms of the dimer occupying adjacent H-sites on the graphene. Significant charge transfer (∼0.388e) from Li adatom to graphene will induce electric dipole moments in the adatom/graphene system. We also calculated DOS for the stable Li -graphene system. The Fermi energy is seen to lie above the Dirac point inside the conduction band indicating that appreciable electrons

Unravelling Thiol’s Role in Directing Asymmetric Growth of Au Nanorod–Au Nanoparticle Dimers

KAUST Repository

Huang, Jianfeng

2015-12-15

Asymmetric nanocrystals have practical significance in nanotechnologies but present fundamental synthetic challenges. Thiol ligands have proven effective in breaking the symmetric growth of metallic nanocrystals but their exact roles in the synthesis remain elusive. Here, we synthesized an unprecedented Au nanorod-Au nanoparticle (AuNR-AuNP) dimer structure with the assistance of a thiol ligand. On the basis of our experimental observations, we unraveled for the first time that the thiol could cause an inhomogeneous distribution of surface strains on the seed crystals as well as a modulated reduction rate of metal precursors, which jointly induced the asymmetric growth of monometallic dimers. © 2015 American Chemical Society.

Transport Sector Energy 2010; Transportsektorns energianvaendning 2010

Energy Technology Data Exchange (ETDEWEB)

2011-04-15

Today, transport accounts for a quarter of Sweden's energy consumption which consists almost exclusively of fossil fuels. But with the increasing demands for reduced emissions of greenhouse gases, the sector's conversion to other fuels or energy sources will have a major impact the next years. This situation is expected to expand the requirements for statistics of energy consumption of the transport sector. The publication is divided into two parts. Chapter 2 describes the official energy statistics for the transport sector and Chapter 3 presents a breakdown of energy use in passenger and freight services for the respective modes.

Transportation Energy Data Book. Sixth edition

Energy Technology Data Exchange (ETDEWEB)

Kulp, G.; Holcomb, M. C.

1982-01-01

Designed for use as a desk-top reference, the data book represents an assembly and display of statistics that characterize transportation activity and presents data on other factors that influence transportation energy use. The purpose of this publication is to present a large amount of relevant data in an easily retrievable and usable format with the statistical data shown in the form of tables and graphs. Each of the major transportation modes (highway, air, water, rail, and pipeline) is treated separately, and aggregate energy use and energy supply data for all modes are presented. The highway mode, accounting for over 77% of total transportation energy consumption, is dealt with. Topics in this include vehicle stock characteristics, fuel efficiency, household vehicle ownership and use, fleet automobiles, buses, and trucks. Data are presented on each of the nonhighway modes: air, water, pipeline, and rail, respectively. Trends in vehicle and engine characteristics related to fuel economy are summarized. Emphasis is placed on vehicles and engines for highway use.

Energy, enterprises and transports: how conciliate competitiveness and responsibility; Energie, entreprises et transports: comment concilier competitivite et responsabilite?

Energy Technology Data Exchange (ETDEWEB)

NONE

2003-05-01

The meeting on the enterprises and transports competitiveness in a context of energy conservation, organized in Nice the 15 april 2003, took place three topics: are the competitiveness of enterprises and the energy consumptions mastership reconcilable? What are the solutions to answer the market demands with a decrease of the energy consumption? Concerning the goods transport, must we leave the road transport? The whole texts of the round tables and the open and exit allocution are also provided. (A.L.B.)

Trends in passenger transport energy use in South Korea

International Nuclear Information System (INIS)

Eom, Jiyong; Schipper, Lee

2010-01-01

Having a clear understanding of transport energy use trends is crucial to identifying opportunities and challenges for efficient energy use for the transport sector. To this date, however, no detailed analysis has been conducted with regard to rapidly growing passenger transport energy use in South Korea. Using bottom-up data developed from a variety of recent sources, we described the trends of transport activity, energy use, and CO 2 emissions from South Korea's transport sector since 1986 with a particular focus on its passenger transport. By decomposing the trends in passenger transport energy use into activity, modal structure, and energy intensity, we showed that while travel activity has been the major driver of the increase in passenger transport energy use in South Korea, the increase was to some extent offset by the recent favorable structural shift toward bus travel and away from car travel. We also demonstrated that while bus travel has become less energy intensive since the Asian Financial Crisis, car travel has become increasingly energy intensive.

Electronic structure and optical absorption spectra of Y2 and Zr2 dimers

International Nuclear Information System (INIS)

Gutsev, G.L.

1989-01-01

The electron structure, ionization potentials from valent levels and energies of optic transitions of Y 2 and Zr 2 dimers are calculated within the framework of discrete-variatin X α -method. It is shown that the symmetry state 1 Σ g + is the main state of Y 2 and Zr 2 dimers, and the atoms in dimers have high-spin 4d n+1 5s 1 configuration. The chemical binding in Y 2 has the dominating 5s-5s nature which is revealed in a considerable interatomic distance; binding of 4d-electrons brings about a significant decrease in the bond length in Zr 2 dimer. The theoretical spectrum of optical absorption of Zr 2 agrees well with the obtained experimental spectrum of this molecule isolated in the organ matrix

Rubidium dimers in paraffin-coated cells

International Nuclear Information System (INIS)

Acosta, V M; Windes, D; Corsini, E; Ledbetter, M P; Karaulanov, T; Budker, D; Jarmola, A; Auzinsh, M; Rangwala, S A; Jackson Kimball, D F

2010-01-01

Measurements were made to determine the density of rubidium dimer vapor in paraffin-coated cells. The number density of dimers and atoms in similar paraffin-coated and uncoated cells was measured by optical spectroscopy. Due to the relatively low melting point of paraffin, a limited temperature range of 43-80 0 C was explored, with the lower end corresponding to a dimer density of less than 10 7 cm -3 . With 1 min integration time, a sensitivity to dimer number density of better than 10 6 cm -3 was achieved. No significant difference in dimer density between the cells was observed.

Dimers in nucleating vapors

Science.gov (United States)

Lushnikov, A. A.; Kulmala, M.

1998-09-01

The dimer stage of nucleation may affect considerably the rate of the nucleation process at high supersaturation of the nucleating vapor. Assuming that the dimer formation limits the nucleation rate, the kinetics of the particle formation-growth process is studied starting with the definition of dimers as bound states of two associating molecules. The partition function of dimer states is calculated by summing the Boltzmann factor over all classical bound states, and the equilibrium population of dimers is found for two types of intermolecular forces: the Lennard-Jones (LJ) and rectangular well+hard core (RW) potentials. The principle of detailed balance is used for calculating the evaporation rate of dimers. The kinetics of the particle formation-growth process is then investigated under the assumption that the trimers are stable with respect to evaporation and that the condensation rate is a power function of the particle mass. If the power exponent λ=n/(n+1) (n is a non-negative integer), the kinetics of the process is described by a finite set of moments of particle mass distribution. When the characteristic time of the particle formation by nucleation is much shorter than that of the condensational growth, n+2 universal functions of a nondimensional time define the kinetic process. These functions are calculated for λ=2/3 (gas-to-particle conversion in the free molecular regime) and λ=1/2 (formation of islands on surfaces).

Transportation Energy Futures Series: Freight Transportation Demand: Energy-Efficient Scenarios for a Low-Carbon Future

Energy Technology Data Exchange (ETDEWEB)

Grenzeback, L. R.; Brown, A.; Fischer, M. J.; Hutson, N.; Lamm, C. R.; Pei, Y. L.; Vimmerstedt, L.; Vyas, A. D.; Winebrake, J. J.

2013-03-01

Freight transportation demand is projected to grow to 27.5 billion tons in 2040, and to nearly 30.2 billion tons in 2050. This report describes the current and future demand for freight transportation in terms of tons and ton-miles of commodities moved by truck, rail, water, pipeline, and air freight carriers. It outlines the economic, logistics, transportation, and policy and regulatory factors that shape freight demand, the trends and 2050 outlook for these factors, and their anticipated effect on freight demand. After describing federal policy actions that could influence future freight demand, the report then summarizes the capabilities of available analytical models for forecasting freight demand. This is one in a series of reports produced as a result of the Transportation Energy Futures project, a Department of Energy-sponsored multi-agency effort to pinpoint underexplored strategies for reducing GHGs and petroleum dependence related to transportation.

Magnetic anisotropy of heteronuclear dimers in the gas phase and supported on graphene: relativistic density-functional calculations.

Science.gov (United States)

Błoński, Piotr; Hafner, Jürgen

2014-04-09

The structural and magnetic properties of mixed PtCo, PtFe, and IrCo dimers in the gas phase and supported on a free-standing graphene layer have been calculated using density-functional theory, both in the scalar-relativistic limit and self-consistently including spin-orbit coupling. The influence of the strong magnetic moments of the 3d atoms on the spin and orbital moments of the 5d atoms, and the influence of the strong spin-orbit coupling contributed by the 5d atom on the orbital moments of the 3d atoms have been studied in detail. The magnetic anisotropy energy is found to depend very sensitively on the nature of the eigenstates in the vicinity of the Fermi level, as determined by band filling, exchange splitting and spin-orbit coupling. The large magnetic anisotropy energy of free PtCo and IrCo dimers relative to the easy direction parallel to the dimer axis is coupled to a strong anisotropy of the orbital magnetic moments of the Co atom for both dimers, and also on the Ir atom in IrCo. In contrast the PtFe dimer shows a weak perpendicular anisotropy and only small spin and orbital anisotropies of opposite sign on the two atoms. For dimers supported on graphene, the strong binding within the dimer and the stronger interaction of the 3d atom with the substrate stabilizes an upright geometry. Spin and orbital moments on the 3d atom are strongly quenched, but due to the weaker binding within the dimer the properties of the 5d atom are more free-atom-like with increased spin and orbital moments. The changes in the magnetic moment are reflected in the structure of the electronic eigenstates near the Fermi level, for all three dimers the easy magnetic direction is now parallel to the dimer axis and perpendicular to the graphene layer. The already very large magnetic anisotropy energy (MAE) of IrCo is further enhanced by the interaction with the support, the MAE of PtFe changes sign, and that of the PtCo dimer is reduced. These changes are discussed in relation to

Improving energy efficiency in the transportation sector

Energy Technology Data Exchange (ETDEWEB)

Plotkin, S.E.

1994-12-31

A primary characteristic of transportation in the United States is its high per capita energy consumption. The average US citizen consumes nearly five times as much energy for transportation as the average Japanese and nearly three times as much as the average citizen of France, Britain, or West Germany. The energy efficiency of US transportation has improved substantially over the past two decades (both absolutely and in comparison to Europe), and US travel volume has grown more slowly than in most of the developed world. However, the United States still consumes more than one-third of the world`s transport energy. Also, 96 percent of US transport energy is in the form of oil products. This is more oil than the United States produces, despite its position as one of the world`s largest oil producers. With current problems and expectation of continued growth in travel and energy use, Congress has increasingly turned to transportation energy conservation - in the form of improvements in the technical efficiency of travel, increases in load factors, reductions in travel demand, shifting to alternative fuels, and shifts to more efficient travel modes - as an important policy goal. For example, the Clean Air Amendments of 1990 incorporate transportation demand management as a critical tool in reducing urban air pollution. Legislation proposed in the 102d Congress sought rigorous new automobile and light truck fuel economy standards. With continued increases in U.S. oil imports, urban traffic congestion, and greenhouse gas emissions, and the failure of many urban areas to meet air quality standards, strong congressional interest in new energy conservation initiates is likely to continue.

Transportation Energy Data Book: Edition 36

Energy Technology Data Exchange (ETDEWEB)

Williams, Susan E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Davis, Stacy Cagle [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Boundy, Robert Gary [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-12-01

The Transportation Energy Data Book: Edition 36 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 – energy; Chapter 3 – highway vehicles; Chapter 4 – light vehicles; Chapter 5 – heavy vehicles; Chapter 6 – alternative fuel vehicles; Chapter 7 – fleet vehicles; Chapter 8 – household vehicles; Chapter 9 – nonhighway modes; Chapter 10 – transportation and the economy; Chapter 11 – greenhouse gas emissions; and Chapter 12 – criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms is also included for the reader’s convenience.

Transportation Energy Data Book: Edition 35

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Williams, Susan E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Boundy, Robert Gary [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-10-01

The Transportation Energy Data Book: Edition 35 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 23

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

2003-10-24

The ''Transportation Energy Data Book: Edition 23'' is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Planning, Budget Formulation, and Analysis, under the Energy Efficiency and Renewable Energy (EERE) program in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (www-cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2--energy; Chapter 3--highway vehicles; Chapter 4--light vehicles; Chapter 5--heavy vehicles; Chapter 6--alternative fuel vehicles; Chapter 7--fleet vehicles; Chapter 8--household vehicles; and Chapter 9--nonhighway modes; Chapter 10--transportation and the economy; Chapter 11--greenhouse gas emissions; and Chapter 12--criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book: Edition 24

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

2005-03-08

The ''Transportation Energy Data Book: Edition 24'' is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Planning, Budget Formulation, and Analysis, under the Energy Efficiency and Renewable Energy (EERE) program in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2--energy; Chapter 3--highway vehicles; Chapter 4--light vehicles; Chapter 5--heavy vehicles; Chapter 6--alternative fuel vehicles; Chapter 7--fleet vehicles; Chapter 8--household vehicles; and Chapter 9--nonhighway modes; Chapter 10--transportation and the economy; Chapter 11--greenhouse gas emissions; and Chapter 12--criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book: Edition 29

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL; Boundy, Robert Gary [ORNL

2010-07-01

The Transportation Energy Data Book: Edition 29 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 28

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL; Boundy, Robert Gary [ORNL

2009-06-01

The Transportation Energy Data Book: Edition 28 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with U.S Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program and the Hydrogen, Fuel Cells, and Infrastructure Technologies Program. Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book are available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; and Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book: Edition 30

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL; Boundy, Robert Gary [ORNL

2011-07-01

The Transportation Energy Data Book: Edition 30 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 31

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL; Boundy, Robert Gary [ORNL

2012-08-01

The Transportation Energy Data Book: Edition 31 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 27

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL; Boundy, Robert Gary [ORNL

2008-06-01

The Transportation Energy Data Book: Edition 27 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Planning, Budget Formulation, and Analysis, under the Energy Efficiency and Renewable Energy (EERE) program in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; and Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book: Edition 26

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL

2007-07-01

The Transportation Energy Data Book: Edition 26 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Planning, Budget Formulation, and Analysis, under the Energy Efficiency and Renewable Energy (EERE) program in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 - energy; Chapter 3 - highway vehicles; Chapter 4 - light vehicles; Chapter 5 - heavy vehicles; Chapter 6 - alternative fuel vehicles; Chapter 7 - fleet vehicles; Chapter 8 - household vehicles; and Chapter 9- nonhighway modes; Chapter 10 - transportation and the economy; Chapter 11 - greenhouse gas emissions; and Chapter 12 - criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book: Edition 25

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL

2006-06-01

The Transportation Energy Data Book: Edition 25 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Planning, Budget Formulation, and Analysis, under the Energy Efficiency and Renewable Energy (EERE) program in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 - energy; Chapter 3 - highway vehicles; Chapter 4 - light vehicles; Chapter 5 - heavy vehicles; Chapter 6 - alternative fuel vehicles; Chapter 7 - fleet vehicles; Chapter 8 - household vehicles; and Chapter 9- nonhighway modes; Chapter 10 - transportation and the economy; Chapter 11 - greenhouse gas emissions; and Chapter 12 - criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book. Edition 33

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Williams, Susan E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Boundy, Robert Gary [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2014-07-01

The Transportation Energy Data Book: Edition 33 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 34

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Williams, Susan E [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Boundy, Robert Gary [Roltek, Inc., Clinton, TN (United States)

2015-08-01

The Transportation Energy Data Book: Edition 34 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 32

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy Cagle [ORNL; Diegel, Susan W [ORNL; Boundy, Robert Gary [ORNL

2013-08-01

The Transportation Energy Data Book: Edition 32 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. Designed for use as a desk-top reference, the Data Book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest edition of the Data Book is available to a larger audience via the Internet (cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 energy; Chapter 3 highway vehicles; Chapter 4 light vehicles; Chapter 5 heavy vehicles; Chapter 6 alternative fuel vehicles; Chapter 7 fleet vehicles; Chapter 8 household vehicles; Chapter 9 nonhighway modes; Chapter 10 transportation and the economy; Chapter 11 greenhouse gas emissions; and Chapter 12 criteria pollutant emissions. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the reader s convenience.

Transportation Energy Data Book: Edition 22

Energy Technology Data Exchange (ETDEWEB)

Davis, Stacy C.; Diegel, Susan W.

2002-12-04

The Transportation Energy Data Book: Edition 22 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Planning, Budget Formulation, and Analysis, under the Energy Efficiency and Renewable Energy (EERE) program in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (www.cta.ornl.gov/data). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2 - energy; Chapter 3 - greenhouse gas emissions; Chapter 4 - criteria pollutant emissions; Chapter 5 - transportation and the economy; Chapter 6 - highway vehicles; Chapter 7 - light vehicles; Chapter 8 - heavy vehicles; Chapter 9 - alternative fuel vehicles; Chapter 10 - fleet vehicles; Chapter 11 - household vehicles; and Chapter 12- nonhighway modes. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Department of Energy (DOE) transportation system for nuclear materials and the role of state law enforcement agencies

International Nuclear Information System (INIS)

Jones, J.M.; Hoover, T.W.

1978-01-01

The Department of Energy has been assigned the responsibility for the safe and secure movement of strategic quantities of government-owned special nuclear material as well as classified material. To accomplish this mission, a transportation system has been developed which takes advantage of advanced technology and other features to reduce vulnerability to terrorists. The system consists of a careful balance of specially-trained personnel, procedures and sophisticated equipment. These, in combination, generally allow the system to be self-sufficient. However, should the need arise, DOE will request assistance from state law enforcement agencies. The primary contact for assistance is the state police or highway patrol. DOE, with the assistance of Sandia Laboratories, has surveyed state police agencies throughout the nation. A data base has been created which includes the results of these surveys and a numerical description of DOE transportation routes. This data base, along with a ''Response'' model developed by Sandia Laboratories, allows projections of officer availability to be made for all of DOE's routes. This paper will describe the DOE Transportation System, the role of state law enforcement agencies in support of the system, the nationwide state policy survey, and the operation of the response computer model

Dual energy CT pulmonary blood volume assessment in acute pulmonary embolism - correlation with D-dimer level, right heart strain and clinical outcome

Energy Technology Data Exchange (ETDEWEB)

Bauer, Ralf W.; Frellesen, Claudia; Schell, Boris; Lehnert, Thomas; Jacobi, Volkmar; Vogl, Thomas J.; Kerl, J.M. [Clinic of the Goethe University, Department of Diagnostic and Interventional Radiology, Frankfurt (Germany); Renker, Matthias [Clinic of the Goethe University, Department of Diagnostic and Interventional Radiology, Frankfurt (Germany); Medical University of South Carolina, Heart and Vascular Center, Ashley River Tower, Charleston, SC (United States); Ackermann, Hanns [Clinic of the Goethe University, Department of Biostatistics and Mathematical Modelling, Frankfurt (Germany); Schoepf, U.J. [Medical University of South Carolina, Heart and Vascular Center, Ashley River Tower, Charleston, SC (United States)

2011-09-15

To investigate the role of perfusion defect (PD) size on dual energy CT pulmonary blood volume assessment as predictor of right heart strain and patient outcome and its correlation with d-dimer levels in acute pulmonary embolism (PE). 53 patients with acute PE who underwent DECT pulmonary angiography were retrospectively analyzed. Pulmonary PD size caused by PE was measured on DE iodine maps and quantified absolutely (VolPD) and relatively to the total lung volume (RelPD). Signs of right heart strain (RHS) on CT were determined. Information on d-dimer levels and readmission for recurrent onset of PE and death was collected. D-dimer level was mildly (r = 0.43-0.47) correlated with PD size. Patients with RHS had significantly higher VolPD (215 vs. 73 ml) and RelPD (9.9 vs. 2.9%) than patients without RHS (p < 0.003). There were 2 deaths and 1 readmission due of PE in 18 patients with >5% RelPD, while no such events were found for patients with <5% RelPD. Pulmonary blood volume on DECT in acute PE correlates with RHS and appears to be a predictor of patient outcome in this pilot study. (orig.)

76 FR 4408 - Notice of Funding Availability for Applications for Credit Assistance Under the Transportation...

Science.gov (United States)

2011-01-25

... to be selected for credit assistance. Because demand for the TIFIA program can exceed budgetary... Applications Because the demand for credit assistance can exceed budgetary resources, the DOT is utilizing... Availability for Applications for Credit Assistance Under the Transportation Infrastructure Finance and...

76 FR 3190 - Notice of Funding Availability for Applications for Credit Assistance Under the Transportation...

Science.gov (United States)

2011-01-19

... specified criteria to be selected for credit assistance. Because demand for the TIFIA program can exceed... Applications Because the demand for credit assistance can exceed budgetary resources, the DOT is utilizing...] Notice of Funding Availability for Applications for Credit Assistance Under the Transportation...

Non-Covalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

KAUST Repository

Ryno, Sean; Risko, Chad; Bredas, Jean-Luc

2016-01-01

of charge penetration, which is shown to account for up to 50% of the total interaction energy in dimers extracted from the experimental single crystals; in the case of the most stable co-facial model dimers, this contribution is even larger than the total

76 FR 78969 - National Technical Assistance Center for Senior Transportation: Solicitation for Proposals

Science.gov (United States)

2011-12-20

... senior transportation programs; E. Establish a clearinghouse for print, video, and audio resources on... transportation coordination, better understanding of regulations and policies regarding cost-sharing and funding... assistance will include: Peer-to-Peer Learning; Expertise in Senior Issues; Communities of Practice; Grantee...

Ab initio and matrix isolation study of the acetylene-furan dimer

International Nuclear Information System (INIS)

Sanchez-Garcia, Elsa; Mardyukov, Artur; Tekin, Adem; Crespo-Otero, Rachel; Montero, Luis A.; Sander, Wolfram; Jansen, Georg

2008-01-01

Five acetylene-furan dimer structures are identified using ab initio calculations at the second-order Moller-Plesset (MP2) level of theory. The structures are stabilized by two basic types of intermolecular interactions: the CH...O and the CH...π interaction. The CH...π interaction appears in two variants, depending on which molecule provides the hydrogen atom and which molecule the π system. The MP2 results indicate that the CH...π interaction between one of the hydrogen atoms of acetylene and the π system of furan as found in structure A is the strongest interaction, followed by the in-plane CH...O interaction in the second most stable acetylene-furan dimer structure B. A matrix isolation study shows the acetylene-furan dimer to exist in an argon matrix, but likely rather as structure B than as A. High level coupled cluster calculations with up to triple excitations (CCSD(T)) yield the interaction energy of structure A as about -2.4 kcal/mol in the complete basis set limit and find structure B to be nearly isoenergetic with -2.3 kcal/mol. This is confirmed in calculations employing the density functional theory combined with symmetry adapted intermolecular perturbation theory (DFT-SAPT) approach yielding interaction energies of -2.3 and -2.0 kcal/mol for A and B, respectively. DFT-SAPT also helps to understand the importance of the electrostatic, induction and dispersion interaction energies and their respective exchange counterparts for the stability of the various acetylene-furan dimer structures. The CH...O and CH...π interactions are furthermore analyzed with the help of the atoms in molecules (AIM) theory

Which energy for the 21 century transports; Quelles energies pour les transports au 21. siecle?

Energy Technology Data Exchange (ETDEWEB)

Bauquis, P.R.; Lovelock, J

2005-07-01

With more than 95% of the energy consumption realized by the petroleum, the transportation sector represents 20% of the world energy consumption. How will be assure the energy need of this sector for the 21 century? How control the greenhouse gases emissions and in particular the CO{sub 2} by the control of the transportation sector? This paper aims to answer the first question taking into account the bond second one. It analyzes the today situation and scenario for 2020 and 2050, the possible substitution fuels, the hybrid vehicles, the hydrogen fuel and the electric power vehicles. (A.L.B.)

Collisional properties of weakly bound heteronuclear dimers

NARCIS (Netherlands)

Marcelis, B.; Kokkelmans, S.J.J.M.F.; Shlyapnikov, G.V.; Petrov, D.S.

2008-01-01

We consider collisional properties of weakly bound heteronuclear molecules (dimers) formed in a two-species mixture of atoms with a large mass difference. We focus on dimers containing light fermionic atoms as they manifest collisional stability due to an effective dimer-dimer repulsion originating

Probing Intermolecular Electron Delocalization in Dimer Radical Anions by Vibrational Spectroscopy

International Nuclear Information System (INIS)

Mani, Tomoyasu; Brookhaven National Laboratory; Grills, David C.

2017-01-01

Delocalization of charges is one of the factors controlling charge transport in conjugated molecules. It is considered to play an important role in the performance of a wide range of molecular technologies, including organic solar cells and organic electronics. Dimerization reactions are well-suited as a model to investigate intermolecular spatial delocalization of charges. And while dimerization reactions of radical cations are well investigated, studies on radical anions are still scarce. Upon dimerization of radical anions with neutral counterparts, an electron is considered to delocalize over the two molecules. By using time-resolved infrared (TRIR) detection coupled with pulse radiolysis, we show that radical anions of 4-n-hexyl-4'-cyanobiphenyl (6CB) undergo such dimerization reactions, with an electron equally delocalized over the two molecules. We have recently demonstrated that nitrile ν(C≡N) vibrations respond to the degree of electron localization of nitrile-substituted anions: we can quantify the changes in the electronic charges from the neutral to the anion states in the nitriles by monitoring the ν(C≡N) IR shifts. In the first part of this article, we show that the sensitivity of the ν(C≡N) IR shifts does not depend on solvent polarity. In the second part, we describe how probing the shifts of the nitrile IR vibrational band unambiguously confirms the formation of dimer radical anions, with K dim = 3 × 10 4 M –1 . IR findings are corroborated by electronic absorption spectroscopy and electronic structure calculations. We find that the presence of a hexyl chain and the formation of π–π interactions are both crucial for dimerization of radical anions of 6CB with neutral 6CB. Our study provides clear evidence of spatial delocalization of electrons over two molecular fragments.

Tricriticality for dimeric Coulomb molecular crystals in ground state

Science.gov (United States)

Travěnec, Igor; Šamaj, Ladislav

2017-12-01

We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential. The dimer centers form a two-dimensional rectangular lattice with the aspect ratio α\\in [0, 1] and each dimer is allowed to rotate around its center. The previous numerical simulations, made for the more general Yukawa interaction, indicate that only two basic dimer configurations can appear: either all dimers are parallel or they have two different angle orientations within alternating (checkerboard) sublattices. As the dimer size increases, two second-order phase transitions, related to two kinds of the symmetry breaking in dimer’s orientations, were reported. In this paper, we use a recent analytic method based on an expansion of the interaction energy in Misra functions which converges quickly and provides an analytic derivation of the critical behaviour. Our main result is that there exists a specific aspect ratio of the rectangular lattice α^*=0.714 106 840 000 71\\ldots which divides the space of model’s phases onto two distinct regions. If the lattice aspect ratio α>α* , we recover both types of the second-order phase transitions and find that they are of mean-field type with the critical exponent β = 1/2 . If 0.711 535≤slantα<α* , the phase transition associated with the discontinuity of dimer’s angles on alternating sublattices becomes of first order. For α=α* , the first- and second-order phase transitions meet at the tricritical point, characterized by the different critical index β = 1/4 . Such phenomenon is known from literature about the Landau theory of one-component fields, but in our two-component version the scenario is more complicated: the component which is already in the symmetry-broken state at the tricritical point also interferes and exhibits unexpectedly the mean-field singular

Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers.

Science.gov (United States)

Copeland, Christopher; Menon, Omkaran; Majumdar, D; Roszak, Szczepan; Leszczynski, Jerzy

2017-09-20

Low-frequency vibrations coupled to high-frequency modes are known to influence the hydrogen bond strengths in a weakly interacting dimer. In this context, various acetic acid and acetamide dimers were analyzed using Møller-Plesset second-order perturbation (MP2) and density functional theory (DFT)-based approaches with explicit anharmonicity corrections. The computed low-frequency fundamentals as well as the high-frequency modes, which were found to be related to hydrogen bonding (OH/NH stretching modes), were analyzed and their computed intensities were correlated with their hydrogen-bond strengths/binding energies. There are similarities in the nature of eight low-frequency fundamentals of these two dimers, and the in-plane bending and stretch-bend fundamentals of the different dimers of these two species (in this low-frequency region) have specific roles in their relative stability order. The computed linear correlations were further verified against the results from coupled cluster calculations including triple excitation (CCSD(T)), Gaussian-G4 (G4), Gaussian-G2-MP2 (G2MP2) and complete basis set (CBS-QB3) methods of high accuracy energy calculations. As a consequence of such linear correlations, an additive property of local fragment energies (responsible for hydrogen bonding) was found to be a valid approximation to predict the binding energies of such dimers and the idea was found to be extendable to the other homologues of these acids/amides.

Impact of beam transport method on chamber and driver design for heavy ion inertial fusion energy

Energy Technology Data Exchange (ETDEWEB)

Rose, D.V.; Welch, D.R.; Olson, C.L.; Yu, S.S.; Neff, S.; Sharp, W.M.

2002-12-01

In heavy ion inertial fusion energy systems, intense beams of ions must be transported from the exit of the final focus magnet system through the target chamber to hit millimeter spot sizes on the target. In this paper, we examine three different modes of beam propagation: neutralized ballistic transport, assisted pinched transport, and self-pinched transport. The status of our understanding of these three modes is summarized, and the constraints imposed by beam propagation upon the chamber environment, as well as their compatibility with various chamber and target concepts, are considered. We conclude that, on the basis of our present understanding, there is a reasonable range of parameter space where beams can propagate in thick-liquid wall, wetted-wall, and dry-wall chambers.

Direct demonstration of NCAM cis-dimerization and inhibitory effect of palmitoylation using the BRET2 technique

DEFF Research Database (Denmark)

Kulahin, Nikolaj; Grunnet, Lars Groth; Lundh, Morten

2011-01-01

, cis-dimerization in living cells has not been shown directly and the role of the cytoplasmic part in NCAM dimerization is poorly understood. Here, we used the bioluminescence resonance energy transfer (BRET(2)) technique to directly demonstrate that full-length NCAM cis-homodimerizes in living cells...

Transportation Energy Data Book, Edition 19; TOPICAL

International Nuclear Information System (INIS)

Davis, S.C.

1999-01-01

The Transportation Energy Data Book: Edition 19 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (http://www-cta.ornl.gov/data/tedb.htm)

Mixed dimers, ch. 7

International Nuclear Information System (INIS)

Deursen, A.P.J. van; Reuss, J.

1976-01-01

An attempt has been made to detect mixed dimers in nozzle beams of mixtures; NeAr and HeNe dimers were observed with sufficient intensity to determine the total collision cross section. A similar attempt for H 2 Ar was partially hampered by the circumstance that the corresponding HAr + ion must be detected on the wing of the thousand times larger Ar + peak. The search for H 2 He, H 2 Ne and HeAr dimers was not successful, due to masking ion peaks, H 5 + for HHe + , 21 Ne + for H 20 Ne + , and CO 2 + for HeAr + . (Auth.)

Spin quantum tunneling via entangled states in a dimer of exchange coupled single-molecule magnets

Science.gov (United States)

Tiron, R.; Wernsdorfer, W.; Aliaga-Alcalde, N.; Foguet-Albiol, D.; Christou, G.

2004-03-01

A new family of supramolecular, antiferromagnetically exchange-coupled dimers of single-molecule magnets (SMMs) has recently been reported [W. Wernsdorfer, N. Aliaga-Alcalde, D.N. Hendrickson, and G. Christou, Nature 416, 406 (2002)]. Each SMM acts as a bias on its neighbor, shifting the quantum tunneling resonances of the individual SMMs. Hysteresis loop measurements on a single crystal of SMM-dimers have now established quantum tunneling of the magnetization via entangled states of the dimer. This shows that the dimer really does behave as a quantum-mechanically coupled dimer. The transitions are well separated, suggesting long coherence times compared to the time scale of the energy splitting. This result is of great importance if such systems are to be used for quantum computing. It also allows the measurement of the longitudinal and transverse superexchange coupling constants [Phys. Rev. Lett. 91, 227203 (2003)].

Offsite transportation hazards assessment

International Nuclear Information System (INIS)

Burnside, M.E.

1997-01-01

This report documents the emergency preparedness Hazards Assessment for the offsite transportation of hazardous material from the Hanford Site. The assessment is required by the US Department of Energy (DOE) Order 151.1. Offsite transportation accidents are categorized using the DOE system to assist communication within the DOE and assure that appropriate assistance is provided to the people in charge at the scene. The assistance will initially include information about the load and the potential hazards. Local authorities will use the information to protect the public following a transportation accident. This Hazards Assessment will focus on the material being transported from the Hanford Site. Shipments coming to Hanford are the responsibility of the shipper and the carrier and, therefore, are not included in this Hazards Assessment, unless the DOE elects to be the shipper of record

Inter-dependence not Over-dependence: Reducing Urban Transport Energy Dependence

Energy Technology Data Exchange (ETDEWEB)

Saunders, Michael James; Rodrigues da Silva, Antonio Nelson

2007-07-01

A major issue of concern in today's world is urban transport energy dependence and energy supply security. In an energy inter-dependent world, energy over-dependence brings risks to urban transport systems. Many urban areas are over-dependent on finite petroleum resources for transport. New technology and the development and integration of renewable resources into transport energy systems may reduce some of the current transport energy dependence of urban areas. However, the most effective means of reducing energy dependence is to first design urban areas for this condition. An urban policy framework is proposed that requires transport energy dependence to be measured and controlled in the urban development process. A new tool has been created for this purpose, the Transport Energy Specification (TES), which measures transport energy dependence of urban areas. This creates the possibility for cities to regulate urban development with respect to energy dependence. Trial assessments were performed in Germany, New Zealand and Brazil; initial analysis by transport and government professionals shows promise of this tool being included into urban policy. The TES combined with a regulatory framework has the potential to significantly reduce transport energy consumption and dependence in urban areas in the future. (auth)

Dimers at Ge/Si(001) surfaces: Ge coverage dependent quenching, reactivation of flip-flop motion, and interaction with dimer vacancy lines

International Nuclear Information System (INIS)

Hirayama, H.; Mizuno, H.; Yoshida, R.

2002-01-01

We studied Ge coverage (θ Ge ) dependent quenching, reactivation of the flip-flop motion, and interaction with dimer vacancy lines (DVLs) of dimers on Ge/Si(001) surfaces using a scanning tunneling microscope (STM) combined with a molecular beam epitaxy apparatus. Deposition of ∼0.3 ML (monolayer) Ge quenched the flip-flop motion, making all dimers asymmetric. Further deposition introduced DVLs at θ Ge ≥∼0.5 ML, and symmetric dimer domains appeared again locally at θ≥1.5 ML. High-resolution STM images indicated that asymmetric dimer rows always invert their phase in alternation with buckled dimer's up-end at the DVLs. Low-temperature STM images indicated that the symmetric dimer domains were due to flip-flopping of asymmetric dimers activated by large θ Ge at room temperature. The symmetric dimer domains extended along the dimer rows over the DVLs due to the phase correlation

Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for hydrogen bonding.

Science.gov (United States)

Anderson, Julie A; Tschumper, Gregory S

2006-06-08

Ten stationary points on the water dimer potential energy surface have been examined with ten density functional methods (X3LYP, B3LYP, B971, B98, MPWLYP, PBE1PBE, PBE, MPW1K, B3P86, and BHandHLYP). Geometry optimizations and vibrational frequency calculations were carried out with the TZ2P(f,d)+dif basis set. All ten of the density functionals correctly describe the relative energies of the ten stationary points. However, correctly describing the curvature of the potential energy surface is far more difficult. Only one functional (BHandHLYP) reproduces the number of imaginary frequencies from CCSD(T) calculations. The other nine density functionals fail to correctly characterize the nature of at least one of the ten (H(2)O)(2) stationary points studied here.

Determination of the content of alkyl ketene dimer in its latex by an ionic-liquid assisted headspace gas chromatography.

Science.gov (United States)

Yan, Ning; Wan, Xiao-Fang; Chai, Xin-Sheng; Chen, Run-Quan; Chen, Chun-Xia

2017-12-29

This paper reports on an ionic-liquid assisted headspace gas chromatographic (HS-GC) for the determination of the content of alkyl ketene dimer (AKD) in its latex samples, in which the GC system was equipped with a thermal conductivity detector (TCD). The method was based on the AKD hydrolysis conducted in 1-butyl-3-methylimidazolium chloride (ionic-liquid) added medium at 100°C for 10min in a closed headspace sample vial, and the measured CO 2 (the resulting product of the hydrolysis) by HS-GC. The results showed that the present method has a good measurement precision (RSD <2.3%) and accuracy (recoveries from 96 - 105%), and the limit of quantitation (LOQ) is 0.9%. The present method is very suitable to be used for the routine check of AKD content in its latex sample in mill applications. The study also showed that the content of AKD in the tested commercial latex samples were in the range of 3.5-12%. Copyright © 2017 Elsevier B.V. All rights reserved.

Comparison of clinical probability-adjusted D-dimer and age-adjusted D-dimer interpretation to exclude venous thromboembolism.

Science.gov (United States)

Takach Lapner, Sarah; Julian, Jim A; Linkins, Lori-Ann; Bates, Shannon; Kearon, Clive

2017-10-05

Two new strategies for interpreting D-dimer results have been proposed: i) using a progressively higher D-dimer threshold with increasing age (age-adjusted strategy) and ii) using a D-dimer threshold in patients with low clinical probability that is twice the threshold used in patients with moderate clinical probability (clinical probability-adjusted strategy). Our objective was to compare the diagnostic accuracy of age-adjusted and clinical probability-adjusted D-dimer interpretation in patients with a low or moderate clinical probability of venous thromboembolism (VTE). We performed a retrospective analysis of clinical data and blood samples from two prospective studies. We compared the negative predictive value (NPV) for VTE, and the proportion of patients with a negative D-dimer result, using two D-dimer interpretation strategies: the age-adjusted strategy, which uses a progressively higher D-dimer threshold with increasing age over 50 years (age in years × 10 µg/L FEU); and the clinical probability-adjusted strategy which uses a D-dimer threshold of 1000 µg/L FEU in patients with low clinical probability and 500 µg/L FEU in patients with moderate clinical probability. A total of 1649 outpatients with low or moderate clinical probability for a first suspected deep vein thrombosis or pulmonary embolism were included. The NPV of both the clinical probability-adjusted strategy (99.7 %) and the age-adjusted strategy (99.6 %) were similar. However, the proportion of patients with a negative result was greater with the clinical probability-adjusted strategy (56.1 % vs, 50.9 %; difference 5.2 %; 95 % CI 3.5 % to 6.8 %). These findings suggest that clinical probability-adjusted D-dimer interpretation is a better way of interpreting D-dimer results compared to age-adjusted interpretation.

Transportation Energy Data Book (Edition 20)

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

2000-10-09

The ''Transportation Energy Data Book: Edition 20'' is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (www-cta.ornl.gov/data/tedb.htm). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2--energy; Chapter 3--greenhouse gas emissions; Chapter 4--criteria pollutant emissions; Chapter 5--transportation and the economy; Chapter 6--highway vehicles; Chapter 7--light vehicles; Chapter 8--heavy vehicles; Chapter 9--alternative fuel vehicles; Chapter 10--fleet vehicles; Chapter 11--household vehicles; and Chapter 12--nonhighway modes. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Transportation Energy Data Book: Edition 21

Energy Technology Data Exchange (ETDEWEB)

Davis, S.C.

2001-09-13

The ''Transportation Energy Data Book: Edition 21'' is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (www-cta.ornl.gov/data/tedb.htm). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2--energy; Chapter 3--greenhouse gas emissions; Chapter 4--criteria pollutant emissions; Chapter 5--transportation and the economy; Chapter 6--highway vehicles; Chapter 7--light vehicles; Chapter 8--heavy vehicles; Chapter 9--alternative fuel vehicles; Chapter 10--fleet vehicles; Chapter 11--household vehicles; and Chapter 12--nonhighway modes. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience.

Theoretical analysis of the domain-swapped dimerization of cytochrome c: An MD and 3D-RISM approach

Science.gov (United States)

Yoshida, Norio; Higashi, Masahiro; Motoki, Hideyoshi; Hirota, Shun

2018-01-01

The structural stability of a cytochrome c domain-swapped dimer compared with that of the monomer was investigated by molecular dynamics (MD) simulations and by three-dimensional reference interaction site model (3D-RISM) theory. The structural fluctuation and structural energy of cytochrome c were treated by MD simulations, and the solvation thermodynamics was treated by 3D-RISM theory. The domain-swapped dimer state is slightly less stable than the monomer state, which is consistent with experimental observations; the total free energy difference is calculated as 25 kcal mol-1. The conformational change and translational/rotational entropy change contribute to the destabilization of the dimer, whereas the hydration and vibrational entropy contribute to the stabilization. Further analyses on the residues located at the hinge loop for swapping were conducted, and the results reveal details at the molecular level of the structural and interaction changes upon dimerization.

Efficient solar-assisted O2 reduction by a cofacial iron porphyrin dimer integrated to a p-CuBi2O4 photocathode prepared by a simple novel method.

Science.gov (United States)

Zahran, Zaki N; Mohamed, Eman A; Naruta, Yoshinori; Haleem, Ashraf

2017-10-04

A cofacial iron porphyrin hetero-dimer, Fe2TPFPP-TMP showed high electro-catalytic activity, selectivity, and stability for the O2 reduction to H2O both in homogeneous non-aqueous and heterogeneous neutral aqueous solutions. Moreover, when it is integrated to FTO/p-CuBi2O4 (FTO = fluorine doped tin oxide) photocathode prepared by a simple novel method, a remarkable efficient solar-assisted O2 reduction is achieved in neutral potassium phosphate (KPi) or basic NaOH solutions saturated with O2. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanism of active transport: free energy dissipation and free energy transduction.

OpenAIRE

Tanford, C

1982-01-01

The thermodynamic pathway for "chemiosmotic" free energy transduction in active transport is discussed with an ATP-driven Ca2+ pump as an illustrative example. Two innovations are made in the analysis. (i) Free energy dissipated as heat is rigorously excluded from overall free energy bookkeeping by focusing on the dynamic equilibrium state of the chemiosmotic process. (ii) Separate chemical potential terms for free energy donor and transported ions are used to keep track of the thermodynamic ...

Stability of gold atoms and dimers adsorbed on graphene

International Nuclear Information System (INIS)

Varns, R; Strange, P

2008-01-01

We report density functional theory (DFT) calculations for gold atoms and dimers on the surface of graphene. The calculations were performed using the plane wave pseudopotential method. Calculations were performed for a variety of geometries, and both the graphene surface and gold atoms were allowed to fully relax. In agreement with experiment, our results show that the gold-gold interaction is considerably stronger than the gold-graphene interaction, implying that uniform coverage could not be attained. The minimum energy configuration for a single gold atom is found to be directly above a carbon atom, while for the dimer it is perpendicular to the surface and directly above a carbon-carbon bond. Our results are consistent with previous similar calculations

Transportation Energy Futures Series: Freight Transportation Demand: Energy-Efficient Scenarios for a Low-Carbon Future

Energy Technology Data Exchange (ETDEWEB)

Grenzeback, L. R. [Cambridge Systematics Inc., Cambridge, MA (United States); Brown, A. [Cambridge Systematics Inc., Cambridge, MA (United States); Fischer, M. J. [Cambridge Systematics Inc., Cambridge, MA (United States); Hutson, N. [Cambridge Systematics Inc., Cambridge, MA (United States); Lamm, C. R. [Cambridge Systematics Inc., Cambridge, MA (United States); Pei, Y. L. [Cambridge Systematics Inc., Cambridge, MA (United States); Vimmerstedt, L. [Cambridge Systematics Inc., Cambridge, MA (United States); Vyas, A. D. [Cambridge Systematics Inc., Cambridge, MA (United States); Winebrake, J. J. [Cambridge Systematics Inc., Cambridge, MA (United States)

2013-03-01

Freight transportation demand is projected to grow to 27.5 billion tons in 2040, and by extrapolation, to nearly 30.2 billion tons in 2050, requiring ever-greater amounts of energy. This report describes the current and future demand for freight transportation in terms of tons and ton-miles of commodities moved by truck, rail, water, pipeline, and air freight carriers. It outlines the economic, logistics, transportation, and policy and regulatory factors that shape freight demand; the possible trends and 2050 outlook for these factors, and their anticipated effect on freight demand and related energy use. After describing federal policy actions that could influence freight demand, the report then summarizes the available analytical models for forecasting freight demand, and identifies possible areas for future action.

Energy use in transport

Energy Technology Data Exchange (ETDEWEB)

Allan, R. R.

1977-10-15

Brief data and information on consumption of oil-based fuels in New Zealand transport are presented. Then the role of the private car, conservation attitudes and behavior, social impacts of energy conservation are discussed. Apart from the methanol and LP-gas options which do not conserve energy, but only substitute energy sources by local supplies, noticeable fuel savings without sacrificing mobility and changing living patterns can be achieved only by concerted implementation of a package of measures.

On the dimerization of linear polymers

International Nuclear Information System (INIS)

Aragao Carvalho, C. de.

1988-08-01

We use the continuum limit of the Su-Schrieffer-Heeger model for linear polymers to construct its effective potential (Gibbs free energy) both at zero and finite temperature. We study both trans and cis-polymers. Our results show that, depending on a renormalization condition to be extracted from experiment, there are several possibilities for the minima of the dimerized ground state of cis-polymers. All calculations are done in the one-loop approximation. (author). 16 refs, 3 figs

D-dimers (DD) in CVST.

Science.gov (United States)

Wang, Hui Fang; Pu, Chuan Qiang; Yin, Xi; Tian, Cheng Lin; Chen, Ting; Guo, Jun Hong; Shi, Qiang

2017-06-01

We were interested in further confirming whether D-dimers (DD) are indeed elevated in cerebral venous sinus thrombosis (CVST) as reported in those studies. CVST patients who had a plasma D-dimer test (139 cases) were included and divided into two groups: elevated D-dimer group (EDG) (>0.5 μg/mL; 65 cases) and normal D-dimer group (NDG) (≤0.5 μg/mL; 74 cases). The two groups were compared in terms of demographic data, clinical manifestation, laboratory and imaging data, using inferential statistical methods. The chi-squared and Fisher exact test showed that, compared to the NDG (74 cases), patients with elevated D-dimer levels were more likely to have a shorter symptom duration (SD) (30 ± 83.9 versus 90 ± 58.9 d, p = 0.003), more risk factors (75.4% versus 52.7%, p = 0.006), higher multiple venous sinus involvement (75.4% versus 59.5%, p = 0.037), increased fibrinogen (43.1% versus 18.9%, p = 0.037) and higher levels of blood glucose (18.3% versus 11%, p = 0.037). According to correlation analyses, D-dimer levels were positively correlated with number of venous sinuses involvement (NVS) (r = 0.321, p = 0.009) in the EDG. Multivariate logistic regression analysis showed that SD (OR, 0.025; 95% CI, 1.324-6.043; p = 0.000), NVS (OR, 1.573; 95% CI, 1.15-2.151; p = 0.005) and risk factors (OR, 3.321; 95% CI, 1.451-7.564; p = 0.004) were significantly different between the two groups. D-dimer is elevated in patients with acute/subacute CVST.

Energy position of the transport path in disordered organic semiconductors

International Nuclear Information System (INIS)

Oelerich, J O; Jansson, F; Gebhard, F; Baranovskii, S D; Nenashev, A V

2014-01-01

The concept of transport energy is the most transparent theoretical approach to describe hopping transport in disordered systems with steeply energy dependent density of states (DOS), in particular in organic semiconductors with Gaussian DOS. This concept allows one to treat hopping transport in the framework of a simple multiple-trapping model, replacing the mobility edge by a particular energy level called the transport energy. However, there is no consensus among researchers on the position of this transport level. In this article, we suggest a numerical procedure to find out the energy level most significantly contributing to charge transport in organic semiconductors. The procedure is based on studying the effects of DOS modifications on the charge carrier mobility in straightforward computer simulations. We also show why the most frequently visited energy, computed in several numerical studies to determine the transport energy, is not representative for charge transport. (paper)

Estimating Energy Consumption of Transport Modes in China Using DEA

Directory of Open Access Journals (Sweden)

Weibin Lin

2015-04-01

Full Text Available The rapid growth of transport requirements in China will incur increasing transport energy demands and associated environmental pressures. In this paper, we employ a generalized data envelopment analysis (DEA to evaluate the relative energy efficiency of rail, road, aviation and water transport from 1971 to 2011 by considering the energy input and passenger-kilometers (PKM and freight ton-kilometers (TKM outputs. The results show that the optimal energy efficiencies observed in 2011 are for rail and water transport, with the opposite observed for the energy efficiencies of aviation and road transport. In addition, we extend the DEA model to estimate future transport energy consumption in China. If each transport mode in 2020 is optimized throughout the observed period, the national transport energy consumption in 2020 will reach 497,701 kilotons coal equivalent (ktce, whereas the annual growth rate from 2011 to 2020 will be 5.7%. Assuming that efficiency improvements occur in this period, the estimated national transport energy consumption in 2020 will be 443,126 ktce, whereas the annual growth rate from 2011 to 2020 will be 4.4%, which is still higher than that of the national total energy consumption (3.8%.

A kinetic study of mercury(II transport through a membrane assisted by new transport reagent

Directory of Open Access Journals (Sweden)

Görgülü Ahmet

2011-07-01

Full Text Available Abstract Background A new organodithiophosphorus derivative, namely O-(1,3-Bispiperidino-2-propyl-4-methoxy phenyldithiophosphonate, was synthesized and then the kinetic behavior of the transport process as a function of concentration, temperature, stirring rate and solvents was investigated. Results The compound 1 was characterized by elemental analysis, IR, 1H and 31P NMR spectroscopies. The transport of mercury(II ion by a zwitterionic dithiophosphonate 1 in the liquid membrane was studied and the kinetic behavior of the transport process as a function of concentration, temperature, stirring rate and solvents was investigated. The compound 1 is expected to serve as a model liquid membrane transport with mercury(II ions. Conclusion A kinetic study of mercury(II transport through a membrane assisted by O-(1,3-Bispiperidino-2-propyl-4-methoxy phenyldithiophosphonate was performed. It can be concluded that the compound 1 can be provided a general and straightforward route to remove toxic metals ions such as mercury(II ion from water or other solution.

Palmitoylated APP Forms Dimers, Cleaved by BACE1.

Directory of Open Access Journals (Sweden)

Raja Bhattacharyya

Full Text Available A major rate-limiting step for Aβ generation and deposition in Alzheimer's disease brains is BACE1-mediated cleavage (β-cleavage of the amyloid precursor protein (APP. We previously reported that APP undergoes palmitoylation at two cysteine residues (Cys186 and Cys187 in the E1-ectodomain. 8-10% of total APP is palmitoylated in vitro and in vivo. Palmitoylated APP (palAPP shows greater preference for β-cleavage than total APP in detergent resistant lipid rafts. Protein palmitoylation is known to promote protein dimerization. Since dimerization of APP at its E1-ectodomain results in elevated BACE1-mediated cleavage of APP, we have now investigated whether palmitoylation of APP affects its dimerization and whether this leads to elevated β-cleavage of the protein. Here we report that over 90% of palAPP is dimerized while only ~20% of total APP forms dimers. PalAPP-dimers are predominantly cis-oriented while total APP dimerizes in both cis- and trans-orientation. PalAPP forms dimers 4.5-times more efficiently than total APP. Overexpression of the palmitoylating enzymes DHHC7 and DHHC21 that increase palAPP levels and Aβ release, also increased APP dimerization in cells. Conversely, inhibition of APP palmitoylation by pharmacological inhibitors reduced APP-dimerization in coimmunoprecipitation and FLIM/FRET assays. Finally, in vitro BACE1-activity assays demonstrate that palmitoylation-dependent dimerization of APP promotes β-cleavage of APP in lipid-rich detergent resistant cell membranes (DRMs, when compared to total APP. Most importantly, generation of sAPPβ-sAPPβ dimers is dependent on APP-palmitoylation while total sAPPβ generation is not. Since BACE1 shows preference for palAPP dimers over total APP, palAPP dimers may serve as novel targets for effective β-cleavage inhibitors of APP as opposed to BACE1 inhibitors.

Calix[4]arene supported clusters: a dimer of [Mn(III)Mn(II)] dimers

DEFF Research Database (Denmark)

Taylor, Stephanie M; McIntosh, Ruaraidh D; Beavers, Christine M

2011-01-01

Phosphinate ligands allow for the transformation of a calix[4]arene supported [Mn(III)(2)Mn(II)(2)] tetramer cluster motif into an unusual [Mn(III)Mn(II)](2) dimer of dimers; the clusters self-assemble in the crystal to form bi-layer arrays reminiscent of the typical packing of calixarene solvates....

Energy transport in dendrimers

International Nuclear Information System (INIS)

Supritz, C.; Engelmann, A.; Reineker, P.

2006-01-01

Dendrimers are highly branched polymers which are expected to be useful, for example, as efficient artificial light harvesting systems in nano-technological applications. There are two different classes of dendrimers: compact dendrimers with constant distance between neighboring branching points throughout the macromolecule and extended dendrimers where this distance increases from the system periphery to the center. An open question is still whether energy transport (via Frenkel excitons) occurs in a coherent or incoherent manner. We model the hyperbranched dendrimer molecule as an arrangement of two-level systems and apply the Frenkel exciton concept. The two-level systems are interacting with each other via transfer integrals modeling the special spatial structure of dendrimers. To take into account the electron-phonon interaction we introduce a heat bath that interacts with the exciton in a stochastic manner. In this way we describe the coupled coherent and incoherent Frenkel exciton transport inside a dendrimer. In order to mimic the influence of an energy capturing reaction center (like in photosynthesis) on exciton transport, we attach a sink to the dendrimer core

Energy transport in dendrimers

Energy Technology Data Exchange (ETDEWEB)

Supritz, C. [Abteilung Theoretische Physik, Universitaet Ulm, Albert-Einstein-Allee 11, 89069 Ulm (Germany)]. E-mail: christoph.supritz@uni-ulm.de; Engelmann, A. [Abteilung Theoretische Physik, Universitaet Ulm, Albert-Einstein-Allee 11, 89069 Ulm (Germany); Reineker, P. [Abteilung Theoretische Physik, Universitaet Ulm, Albert-Einstein-Allee 11, 89069 Ulm (Germany)

2006-07-15

Dendrimers are highly branched polymers which are expected to be useful, for example, as efficient artificial light harvesting systems in nano-technological applications. There are two different classes of dendrimers: compact dendrimers with constant distance between neighboring branching points throughout the macromolecule and extended dendrimers where this distance increases from the system periphery to the center. An open question is still whether energy transport (via Frenkel excitons) occurs in a coherent or incoherent manner. We model the hyperbranched dendrimer molecule as an arrangement of two-level systems and apply the Frenkel exciton concept. The two-level systems are interacting with each other via transfer integrals modeling the special spatial structure of dendrimers. To take into account the electron-phonon interaction we introduce a heat bath that interacts with the exciton in a stochastic manner. In this way we describe the coupled coherent and incoherent Frenkel exciton transport inside a dendrimer. In order to mimic the influence of an energy capturing reaction center (like in photosynthesis) on exciton transport, we attach a sink to the dendrimer core.

Transportation energy strategy: Project {number_sign}5 of the Hawaii Energy Strategy Development Program

Energy Technology Data Exchange (ETDEWEB)

NONE

1995-08-01

This study was prepared for the State Department of Business, Economic Development and Tourism (DBEDT) as part of the Hawaii Energy Strategy program. Authority and responsibility for energy planning activities, such as the Hawaii Energy Strategy, rests with the State Energy Resources Coordinator, who is the Director of DBEDT. Hawaii Energy Strategy Study No. 5, Transportation Energy Strategy Development, was prepared to: collect and synthesize information on the present and future use of energy in Hawaii`s transportation sector, examine the potential of energy conservation to affect future energy demand; analyze the possibility of satisfying a portion of the state`s future transportation energy demand through alternative fuels; and recommend a program targeting energy use in the state`s transportation sector to help achieve state goals. The analyses and conclusions of this report should be assessed in relation to the other Hawaii Energy Strategy Studies in developing a comprehensive state energy program. 56 figs., 87 tabs.

Why does the energy intensity of freight transport rise?

Energy Technology Data Exchange (ETDEWEB)

Scheele, D [Scientific Council for Government Policy (Netherlands)

1996-12-01

In advanced economies it is normal to observe declining energy intensities. Both improvements in conversion efficiency and in organisational efficiency of energy use cause energy demand to grow at a slower pace than the economy. In this context it is somewhat particular that in the vital sector of freight transport the energy intensity does not decline, but instead increases. The energy demand of this sector only takes a small share of the total energy demand. According to the World Energy Council the transport sector takes 30 percent of world energy demand and freight transport again takes 30 percent of the transport sector share, maritime transport excluded. Despite this small share some explanation is needed why the increase in energy demand form the volume growth of freight demand is not at least partly countered by a decline in the energy intensity. The purpose of this paper is to review some of the explanations that are given in the literature and to support these explanations with empirical evidence on the case of the Netherlands. (EG)

2nd Annual European Energy and Transport Conference. Building energy and transport infrastructures for tomorrow's Europe

International Nuclear Information System (INIS)

2003-01-01

This is already the second in a series of Annual Energy and Transport Conferences launched last year on the initiative of the Directorate-General for Energy and Transport and dedicated to combining a number of formerly scattered Europe-wide events into a single event with the aim of raising the profile of the two sectors and improving coherence. The theme chosen in 2001 was safety and security. The 2002 conference provided the forum for a debate on Europe's major infrastructure networks. The main targeted objectives are Firstly, practical, in-depth discussion of the future shape of the major trans-European energy and transport networks by 2010-2020 and, secondly, dissemination of the results of European research and technological development (RTD) programmes. The conference also provided a platform to float ideas and present programmes, approaches and results obtained at European or national level in these sectors. (Author)

Energy transport in cooling device by magnetic fluid

Science.gov (United States)

Yamaguchi, Hiroshi; Iwamoto, Yuhiro

2017-06-01

Temperature sensitive magnetic fluid has a great potential with high performance heat transport ability as well as long distance energy (heat) transporting. In the present study experimental set-up was newly designed and constructed in order to measure basic heat transport characteristics under various magnetic field conditions. Angular dependence for the device (heat transfer section) was also taken into consideration for a sake of practical applications. The energy transfer characteristic (heat transport capability) in the magnetically-driven heat transport (cooling) device using the binary TSMF was fully investigated with the set-up. The obtained results indicate that boiling of the organic mixture (before the magnetic fluid itself reaching boiling point) effectively enhances the heat transfer as well as boosting the flow to circulate in the closed loop by itself. A long-distance heat transport of 5 m is experimentally confirmed, transferring the thermal energy of 35.8 W, even when the device (circulation loop) is horizontally placed. The highlighted results reveal that the proposed cooling device is innovative in a sense of transporting substantial amount of thermal energy (heat) as well as a long distance heat transport. The development of the magnetically-driven heat transport device has a great potential to be replaced for the conventional heat pipe in application of thermal engineering.

Dimerization deficiency of enigmatic retinitis pigmentosa-linked rhodopsin mutants

Science.gov (United States)

Ploier, Birgit; Caro, Lydia N.; Morizumi, Takefumi; Pandey, Kalpana; Pearring, Jillian N.; Goren, Michael A.; Finnemann, Silvia C.; Graumann, Johannes; Arshavsky, Vadim Y.; Dittman, Jeremy S.; Ernst, Oliver P.; Menon, Anant K.

2016-10-01

Retinitis pigmentosa (RP) is a blinding disease often associated with mutations in rhodopsin, a light-sensing G protein-coupled receptor and phospholipid scramblase. Most RP-associated mutations affect rhodopsin's activity or transport to disc membranes. Intriguingly, some mutations produce apparently normal rhodopsins that nevertheless cause disease. Here we show that three such enigmatic mutations--F45L, V209M and F220C--yield fully functional visual pigments that bind the 11-cis retinal chromophore, activate the G protein transducin, traffic to the light-sensitive photoreceptor compartment and scramble phospholipids. However, tests of scramblase activity show that unlike wild-type rhodopsin that functionally reconstitutes into liposomes as dimers or multimers, F45L, V209M and F220C rhodopsins behave as monomers. This result was confirmed in pull-down experiments. Our data suggest that the photoreceptor pathology associated with expression of these enigmatic RP-associated pigments arises from their unexpected inability to dimerize via transmembrane helices 1 and 5.

Adsorption, mobility, and dimerization of benzaldehyde on Pt(111)

DEFF Research Database (Denmark)

Rasmussen, Anton Michael Havelund; Hammer, Bjørk

2012-01-01

to have low energy barriers. Aggregation of molecules in dimers bound by aryl C–H⋯O hydrogen bonds is investigated, and specific configurations are found to be up to 0.15 eV more favorable than optimally configured, separated adsorbates. The binding is significantly stronger than what is found for gas...

10 CFR 455.110 - Grant application submittals for technical assistance and energy conservation measures.

Science.gov (United States)

2010-01-01

... 10 Energy 3 2010-01-01 2010-01-01 false Grant application submittals for technical assistance and... Grant application submittals for technical assistance and energy conservation measures. (a) Each... assistance for energy conservation measures, including renewable resource measures, shall include the...

Selecting sustainable renewable energy source for energy assistance to North Korea

Energy Technology Data Exchange (ETDEWEB)

Yi, Sul-Ki [Korea Electrical Engineering and Science Research Institute, Bldg 130, Seoul National University, 599 Gwanangno, Gwanak-gu, Seoul 151-742 (Korea, Republic of); Sin, Hwa-Young; Heo, Eunnyeong [Department of Energy Systems Engineering, Seoul National University, 599, Gwanang-no, Gwanak-Gu, Seoul 157-742 (Korea, Republic of)

2011-01-15

Renewable energy (RE) is the best sustainable energy solution South Korea can provide to assist North Korea in overcoming its chronic energy shortage. Designed as a follow-on research to Sin et al., a survey was conducted with a panel of experts consisting of various disciplines and affiliations using the analytic hierarchy process (AHP) with benefit, opportunity, cost, and risk (BOCR). The results showed the panel viewed security as the most important factor among the strategic criteria. For the level 1 attributes, the panel showed no significant differences of opinion among the different alternatives; however, cost showed to be the most important factor for the panel. The panel chose wind power as the best alternative source of energy for North Korea; however, there were some differences in opinion among the sub-groups of the panel depending on the composition and the expertise of the sub-group. Compared to other studies on the similar topic, this research stands out in that the research results were derived using AHP and BOCR and that the panel was composed of both Korean and foreign experts on North Korea affiliated with state-run research organizations, armed forces, non-governmental organizations, academic research organizations, private consulting firms, and journalism. The research arrived at the conclusion that the following factors must be considered as South Korea designs its future North Korean energy assistance policy: (1) RE assistance for North Korea can take on various forms; hence, experts consulted during the design, writing, and implementation phases of the policy in question must possess knowledge and expertise in the appropriate technology and methodology being considered; (2) possibility of a sudden destabilization of the Northeast Asian security paradigm due to the collapse of North Korea; and (3) continued nuclearization of North Korea. (author)

Ultrafast Microscopy of Energy and Charge Transport

Science.gov (United States)

Huang, Libai

The frontier in solar energy research now lies in learning how to integrate functional entities across multiple length scales to create optimal devices. Advancing the field requires transformative experimental tools that probe energy transfer processes from the nano to the meso lengthscales. To address this challenge, we aim to understand multi-scale energy transport across both multiple length and time scales, coupling simultaneous high spatial, structural, and temporal resolution. In my talk, I will focus on our recent progress on visualization of exciton and charge transport in solar energy harvesting materials from the nano to mesoscale employing ultrafast optical nanoscopy. With approaches that combine spatial and temporal resolutions, we have recently revealed a new singlet-mediated triplet transport mechanism in certain singlet fission materials. This work demonstrates a new triplet exciton transport mechanism leading to favorable long-range triplet exciton diffusion on the picosecond and nanosecond timescales for solar cell applications. We have also performed a direct measurement of carrier transport in space and in time by mapping carrier density with simultaneous ultrafast time resolution and 50 nm spatial precision in perovskite thin films using transient absorption microscopy. These results directly visualize long-range carrier transport of 220nm in 2 ns for solution-processed polycrystalline CH3NH3PbI3 thin films. The spatially and temporally resolved measurements reported here underscore the importance of the local morphology and establish an important first step towards discerning the underlying transport properties of perovskite materials.

The energy logistic model for analyses of transportation- and energy systems; Energilogistikmodell foer systemberaekningar av transport- och energifoersoerjningssystem

Energy Technology Data Exchange (ETDEWEB)

Blinge, M

1995-05-01

The Energy Logistic Model has been improved to become a tool for analysis of all production processes, transportation systems and systems including several energy users and several fuels. Two cases were studied. The first case deals with terminal equipment for inter modal transport systems and the second case deals with diesel fuelled trucks, cranes and machines in the Goeteborg area. In both cases, the environmental improvements of the city air quality are analyzed when natural gas is substituted for diesel oil. The comparison between inter modal transport and road haulage shows that the environmental impacts from the operations at the terminal are limited, and that the potential for environmental benefits when using inter modal transport is improving with the transportation distance. The choice of electricity production system is of great importance when calculating the environmental impact from railway traffic in the total analysis of the transportation system. 13 refs, 27 tabs

Transportation Energy Data Book: Edition 21; TOPICAL

International Nuclear Information System (INIS)

Davis, SC

2001-01-01

The Transportation Energy Data Book: Edition 21 is a statistical compendium prepared and published by Oak Ridge National Laboratory (ORNL) under contract with the Office of Transportation Technologies in the Department of Energy (DOE). Designed for use as a desk-top reference, the data book represents an assembly and display of statistics and information that characterize transportation activity, and presents data on other factors that influence transportation energy use. The purpose of this document is to present relevant statistical data in the form of tables and graphs. The latest editions of the Data Book are available to a larger audience via the Internet (www-cta.ornl.gov/data/tedb.htm). This edition of the Data Book has 12 chapters which focus on various aspects of the transportation industry. Chapter 1 focuses on petroleum; Chapter 2-energy; Chapter 3-greenhouse gas emissions; Chapter 4-criteria pollutant emissions; Chapter 5-transportation and the economy; Chapter 6-highway vehicles; Chapter 7-light vehicles; Chapter 8-heavy vehicles; Chapter 9-alternative fuel vehicles; Chapter 10-fleet vehicles; Chapter 11-household vehicles; and Chapter 12-nonhighway modes. The sources used represent the latest available data. There are also three appendices which include detailed source information for some tables, measures of conversion, and the definition of Census divisions and regions. A glossary of terms and a title index are also included for the readers convenience

Energy transport in cooling device by magnetic fluid

Energy Technology Data Exchange (ETDEWEB)

Yamaguchi, Hiroshi, E-mail: hyamaguc@mail.doshisha.ac.jp [Department of Mechanical Engineering, Doshisha University, Kyo-tanabe, Kyoto 610-0321 (Japan); Iwamoto, Yuhiro [Department of Electrical and Mechanical Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya, Aichi 466-8555 (Japan)

2017-06-01

Temperature sensitive magnetic fluid has a great potential with high performance heat transport ability as well as long distance energy (heat) transporting. In the present study experimental set-up was newly designed and constructed in order to measure basic heat transport characteristics under various magnetic field conditions. Angular dependence for the device (heat transfer section) was also taken into consideration for a sake of practical applications. The energy transfer characteristic (heat transport capability) in the magnetically-driven heat transport (cooling) device using the binary TSMF was fully investigated with the set-up. The obtained results indicate that boiling of the organic mixture (before the magnetic fluid itself reaching boiling point) effectively enhances the heat transfer as well as boosting the flow to circulate in the closed loop by itself. A long-distance heat transport of 5 m is experimentally confirmed, transferring the thermal energy of 35.8 W, even when the device (circulation loop) is horizontally placed. The highlighted results reveal that the proposed cooling device is innovative in a sense of transporting substantial amount of thermal energy (heat) as well as a long distance heat transport. The development of the magnetically-driven heat transport device has a great potential to be replaced for the conventional heat pipe in application of thermal engineering. - Highlights: • Temperature-sensitive magnetic fluid (TSMF) has a great heat transport ability. • Magnetically-driven heat transport device using binary TSMF is proposed. • The basic heat transport characteristics are investigated. • Boiling of the organic mixture effectively enhances the heat transfer. • A long-distance heat transport of 5 m is experimentally confirmed.

Energy transport in cooling device by magnetic fluid

International Nuclear Information System (INIS)

Yamaguchi, Hiroshi; Iwamoto, Yuhiro

2017-01-01

Temperature sensitive magnetic fluid has a great potential with high performance heat transport ability as well as long distance energy (heat) transporting. In the present study experimental set-up was newly designed and constructed in order to measure basic heat transport characteristics under various magnetic field conditions. Angular dependence for the device (heat transfer section) was also taken into consideration for a sake of practical applications. The energy transfer characteristic (heat transport capability) in the magnetically-driven heat transport (cooling) device using the binary TSMF was fully investigated with the set-up. The obtained results indicate that boiling of the organic mixture (before the magnetic fluid itself reaching boiling point) effectively enhances the heat transfer as well as boosting the flow to circulate in the closed loop by itself. A long-distance heat transport of 5 m is experimentally confirmed, transferring the thermal energy of 35.8 W, even when the device (circulation loop) is horizontally placed. The highlighted results reveal that the proposed cooling device is innovative in a sense of transporting substantial amount of thermal energy (heat) as well as a long distance heat transport. The development of the magnetically-driven heat transport device has a great potential to be replaced for the conventional heat pipe in application of thermal engineering. - Highlights: • Temperature-sensitive magnetic fluid (TSMF) has a great heat transport ability. • Magnetically-driven heat transport device using binary TSMF is proposed. • The basic heat transport characteristics are investigated. • Boiling of the organic mixture effectively enhances the heat transfer. • A long-distance heat transport of 5 m is experimentally confirmed.

Energy Chain Analysis of Passenger Car Transport

Directory of Open Access Journals (Sweden)

Hans Jakob Walnum

2011-02-01

Full Text Available Transport makes up 20 percent of the World’s energy use; in OECD countries this has exceeded 30 percent. The International Energy Agency (IEA estimates that the global energy consumption will increase by 2.1 percent annually, a growth rate that is higher than for any other sector. The high energy consumption means that transportation accounts for nearly 30 percent of CO2 emission in OECD countries and is also one of the main sources of regional and local air pollution. In this article, we analyze energy consumption and greenhouse gas emissions from passenger car transport using an energy chain analysis. The energy chain analysis consists of three parts: the net direct energy use, the energy required for vehicle propulsion; the gross direct chain, which includes the net direct energy consumption plus the energy required to produce it; and, finally, the indirect energy chain, which includes the energy consumption for production, maintenance and operation of infrastructure plus manufacturing of the vehicle itself. In addition to energy consumption, we also analyze emissions of greenhouse gases measured by CO2-equivalents. We look at the trade-offs between energy use and greenhouse gas emissions to see whether some drivetrains and fuels perform favourable on both indicators. Except for the case of electric cars, where hydropower is the only energy source in the Norwegian context, no single car scores favourably on both energy consumption and greenhouse gas emissions.

Fibrillar dimer formation of islet amyloid polypeptides

Energy Technology Data Exchange (ETDEWEB)

Chiu, Chi-cheng [Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States); de Pablo, Juan J. [Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

2015-05-08

Amyloid deposits of human islet amyloid polypeptide (hIAPP), a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 – 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 – 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimental and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.

Fibrillar dimer formation of islet amyloid polypeptides

Directory of Open Access Journals (Sweden)

Chi-cheng Chiu

2015-09-01

Full Text Available Amyloid deposits of human islet amyloid polypeptide (hIAPP, a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 – 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 – 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimental and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.

Stochastic optimization-based study of dimerization kinetics

Indian Academy of Sciences (India)

To this end, we study dimerization kinetics of protein as a model system. We follow the dimerization kinetics using a stochastic simulation algorithm and ... optimization; dimerization kinetics; sensitivity analysis; stochastic simulation ... tion in large molecules and clusters, or the design ..... An unbiased strategy of allocating.

Scaling of the Surface Plasmon Resonance in Gold and Silver Dimers Probed by EELS

DEFF Research Database (Denmark)

Kadkhodazadeh, Shima; de Lasson, Jakob Rosenkrantz; Beleggia, Marco

2014-01-01

The dependence of surface plasmon coupling on the distance between two nanoparticles (dimer) is the basis of nanometrology tools such as plasmon rulers. Application of these nanometric rulers requires an accurate description of the scaling of the surface plasmon resonance (SPR) wavelength...... with distance. Here, we have applied electron energy-loss spectroscopy (EELS) and scanning transmission electron microscopy (STEM) imaging to investigate the relationship between the SPR wavelength of gold and silver nanosphere dimers (radius R) and interparticle distance (d) in the range 0.1R .... Instead, within the range 0.1R gold and silver dimers. Despite this common power dependence, consistently larger SPR wavelength shifts are registered for silver for a given change in d, implying...

Energy consumption in the Transport Sector 2008; Transportsektorns energianvaendning 2008

Energy Technology Data Exchange (ETDEWEB)

2009-03-15

Transport energy use in Sweden increased by 80% during the period 1970 to 2008. Today, the transport sector is responsible for a quarter of Sweden's energy use. Since the transport sector is almost exclusively using fossil fuels its conversion to other fuels/energy sources will have a major impact in the coming years, with the increasing requirements to reduce emissions of greenhouse gases. The first chapter reports the official energy statistics for the transport sector. The second chapter presents a breakdown of energy use for freight and passengers for each transport modes. However, it is important to emphasize that the division of personal and freight does not belong to the official energy statistics

Energy-Based Analysis of Ultrasonically Assisted Turning

Directory of Open Access Journals (Sweden)

G.A. Volkov

2011-01-01

Full Text Available The process of ultrasonically-assisted turning (UAT is a superposition of vibration of a cutting tool on its standard movement in conventional turning (CT. The former technique has several advantages compared with the latter, one of the main being a significant decrease in the level of cutting forces. In this paper the effects observed in UAT are analysed employing ideas of dynamic fracture mechanics. The active stage of loading duration depends heavily on ultrasonic frequency and the cutting speed; he application of the fracture criterion based on the notion of incubation time makes it possible to calculate a dependence of this duration on its threshold amplitude. An estimation of energy, necessary to create a threshold pulse in the material, is made by solving the contact Hertz problem. The obtained time dependence of energy has a marked minimum. Thus, the existence of energy-efficient loading duration is demonstrated. This explains the decrease in the cutting force resulting from superimposed ultrasonic vibration. The obtained results are in agreement with experiments on ultrasonic assisted machining of aluminium and Inconel 718 alloy.

Urban transport energy consumption: Belgrade case study

Directory of Open Access Journals (Sweden)

Jovanović Miomir M.

2015-01-01

Full Text Available More than half of the global population now lives in towns and cities. At the same time, transport has become the highest single energy-consuming human activity. Hence, one of the major topics today is the reduction of urban transport demand and of energy consumption in cities. In this article we focused on the whole package of instruments that can reduce energy consumption and transport demand in Belgrade, a city that is currently at a major crossroad. Belgrade can prevent a dramatic increase in energy consumption and CO2 emissions (and mitigate the negative local environmental effects of traffic congestion, traffic accidents and air pollution, only if it: 1 implements a more decisive strategy to limit private vehicles use while its level of car passenger km (PKT is still relatively low; 2 does not try to solve its transport problems only by trying to build urban road infrastructure (bridges and ring roads; and 3 if it continues to provide priority movement for buses (a dominant form of public transport, while 4 at the same time developing urban rail systems (metro or LRT with exclusive tracks, immune to the traffic congestion on urban streets. [Projekat Ministarstva nauke Republike Srbije, br. 37010

Retroviral RNA Dimerization: From Structure to Functions

Directory of Open Access Journals (Sweden)

Noé Dubois

2018-03-01

Full Text Available The genome of the retroviruses is a dimer composed by two homologous copies of genomic RNA (gRNA molecules of positive polarity. The dimerization process allows two gRNA molecules to be non-covalently linked together through intermolecular base-pairing. This step is critical for the viral life cycle and is highly conserved among retroviruses with the exception of spumaretroviruses. Furthermore, packaging of two gRNA copies into viral particles presents an important evolutionary advantage for immune system evasion and drug resistance. Recent studies reported RNA switches models regulating not only gRNA dimerization, but also translation and packaging, and a spatio-temporal characterization of viral gRNA dimerization within cells are now at hand. This review summarizes our current understanding on the structural features of the dimerization signals for a variety of retroviruses (HIVs, MLV, RSV, BLV, MMTV, MPMV…, the mechanisms of RNA dimer formation and functional implications in the retroviral cycle.

Proteolysis of truncated hemolysin A yields a stable dimerization interface

Energy Technology Data Exchange (ETDEWEB)

Novak, Walter R.P.; Bhattacharyya, Basudeb; Grilley, Daniel P.; Weaver, Todd M. (Wabash); (UW)

2017-02-21

Wild-type and variant forms of HpmA265 (truncated hemolysin A) fromProteus mirabilisreveal a right-handed, parallel β-helix capped and flanked by segments of antiparallel β-strands. The low-salt crystal structures form a dimeric structureviathe implementation of on-edge main-chain hydrogen bonds donated by residues 243–263 of adjacent monomers. Surprisingly, in the high-salt structures of two variants, Y134A and Q125A-Y134A, a new dimeric interface is formedviamain-chain hydrogen bonds donated by residues 203–215 of adjacent monomers, and a previously unobserved tetramer is formed. In addition, an eight-stranded antiparallel β-sheet is formed from the flap regions of crystallographically related monomers in the high-salt structures. This new interface is possible owing to additional proteolysis of these variants after Tyr240. The interface formed in the high-salt crystal forms of hemolysin A variants may mimic the on-edge β-strand positioning used in template-assisted hemolytic activity.

Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

Science.gov (United States)

Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

2018-03-01

Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

Strain mediated interaction of adatom dimers

OpenAIRE

Kappus, Wolfgang

2013-01-01

An earlier model for substrate strain mediated interactions between monomer adatoms is extended to the interaction of monomers with dimers and the interaction of dimers. While monomers (sitting on high symmetric sites) are supposed to create isotropic stress on the substrate, dimers would create anisotropic stress caused by stretching their bond. Resulting interactions are strongly angle dependent and also reflect the elastic anisotropy of the substrate. The applicability of a continuum elast...

The (6-4) Dimeric Lesion as a DNA Photosensitizer

OpenAIRE

Vendrell Criado, Victoria; Rodríguez Muñiz, Gemma María; Lhiaubet ., Virginie Lyria; Cuquerella Alabort, Maria Consuelo; Miranda Alonso, Miguel Ángel

2016-01-01

[EN] Based on our previous investigations into the photophysical properties of the 5-methyl-2-pyrimidone (Pyo) chromophore, we now extend our studies to the photobehavior of the dimeric (6-4) thymine photoproducts (6-4 PP) to evaluate their capability to act as instrinsic DNA photosensitizers. The lesion presents significant absorption in the UVB/UVA region, weak fluorescence emission, a singlet-excited-state energy of approximately 351 kJ mol(-1), and a triplet-excited-state energy of 297 kJ...

Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.

Science.gov (United States)

Mendieta-Moreno, Jesús I; Trabada, Daniel G; Mendieta, Jesús; Lewis, James P; Gómez-Puertas, Paulino; Ortega, José

2016-11-03

The absorption of ultraviolet radiation by DNA may result in harmful genetic lesions that affect DNA replication and transcription, ultimately causing mutations, cancer, and/or cell death. We analyze the most abundant photochemical reaction in DNA, the cyclobutane thymine dimer, using hybrid quantum mechanics/molecular mechanics (QM/MM) techniques and QM/MM nonadiabatic molecular dynamics. We find that, due to its double helix structure, DNA presents a free energy barrier between nonreactive and reactive conformations leading to the photolesion. Moreover, our nonadiabatic simulations show that most of the photoexcited reactive conformations return to standard B-DNA conformations after an ultrafast nonradiative decay to the ground state. This work highlights the importance of dynamical effects (free energy, excited-state dynamics) for the study of photochemical reactions in biological systems.

Competitive fragmentation pathways of acetic acid dimer explored by synchrotron VUV photoionization mass spectrometry and electronic structure calculations.

Science.gov (United States)

Guan, Jiwen; Hu, Yongjun; Zou, Hao; Cao, Lanlan; Liu, Fuyi; Shan, Xiaobin; Sheng, Liusi

2012-09-28

In present study, photoionization and dissociation of acetic acid dimers have been studied with the synchrotron vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. Besides the intense signal corresponding to protonated cluster ions (CH(3)COOH)(n)·H(+), the feature related to the fragment ions (CH(3)COOH)H(+)·COO (105 amu) via β-carbon-carbon bond cleavage is observed. By scanning photoionization efficiency spectra, appearance energies of the fragments (CH(3)COOH)·H(+) and (CH(3)COOH)H(+)·COO are obtained. With the aid of theoretical calculations, seven fragmentation channels of acetic acid dimer cations were discussed, where five cation isomers of acetic acid dimer are involved. While four of them are found to generate the protonated species, only one of them can dissociate into a C-C bond cleavage product (CH(3)COOH)H(+)·COO. After surmounting the methyl hydrogen-transfer barrier 10.84 ± 0.05 eV, the opening of dissociative channel to produce ions (CH(3)COOH)(+) becomes the most competitive path. When photon energy increases to 12.4 eV, we also found dimer cations can be fragmented and generate new cations (CH(3)COOH)·CH(3)CO(+). Kinetics, thermodynamics, and entropy factors for these competitive dissociation pathways are discussed. The present report provides a clear picture of the photoionization and dissociation processes of the acetic acid dimer in the range of the photon energy 9-15 eV.

Competitive fragmentation pathways of acetic acid dimer explored by synchrotron VUV photoionization mass spectrometry and electronic structure calculations

Science.gov (United States)

Guan, Jiwen; Hu, Yongjun; Zou, Hao; Cao, Lanlan; Liu, Fuyi; Shan, Xiaobin; Sheng, Liusi

2012-09-01

In present study, photoionization and dissociation of acetic acid dimers have been studied with the synchrotron vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. Besides the intense signal corresponding to protonated cluster ions (CH3COOH)n.H+, the feature related to the fragment ions (CH3COOH)H+.COO (105 amu) via β-carbon-carbon bond cleavage is observed. By scanning photoionization efficiency spectra, appearance energies of the fragments (CH3COOH).H+ and (CH3COOH)H+.COO are obtained. With the aid of theoretical calculations, seven fragmentation channels of acetic acid dimer cations were discussed, where five cation isomers of acetic acid dimer are involved. While four of them are found to generate the protonated species, only one of them can dissociate into a C-C bond cleavage product (CH3COOH)H+.COO. After surmounting the methyl hydrogen-transfer barrier 10.84 ± 0.05 eV, the opening of dissociative channel to produce ions (CH3COOH)+ becomes the most competitive path. When photon energy increases to 12.4 eV, we also found dimer cations can be fragmented and generate new cations (CH3COOH).CH3CO+. Kinetics, thermodynamics, and entropy factors for these competitive dissociation pathways are discussed. The present report provides a clear picture of the photoionization and dissociation processes of the acetic acid dimer in the range of the photon energy 9-15 eV.

In situ control of As dimer orientation on Ge(100) surfaces

International Nuclear Information System (INIS)

Brückner, Sebastian; Döscher, Henning; Supplie, Oliver; Luczak, Johannes; Barrigón, Enrique; Rey-Stolle, Ignacio; Kleinschmidt, Peter; Hannappel, Thomas

2012-01-01

We investigated the preparation of single domain Ge(100):As surfaces in a metal-organic vapor phase epitaxy reactor. In situ reflection anisotropy spectra (RAS) of vicinal substrates change when arsenic is supplied either by tertiarybutylarsine or by background As 4 during annealing. Low energy electron diffraction shows mutually perpendicular orientations of dimers, scanning tunneling microscopy reveals distinct differences in the step structure, and x-ray photoelectron spectroscopy confirms differences in the As coverage of the Ge(100):As samples. Their RAS signals consist of contributions related to As dimer orientation and to step structure, enabling precise in situ control over preparation of single domain Ge(100):As surfaces.

In situ control of As dimer orientation on Ge(100) surfaces

Energy Technology Data Exchange (ETDEWEB)

Brueckner, Sebastian; Doescher, Henning [Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Technische Universitaet Ilmenau, Institut fuer Physik, Postfach 10 05 65, 98684 Ilmenau (Germany); Supplie, Oliver; Luczak, Johannes [Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Barrigon, Enrique; Rey-Stolle, Ignacio [Instituto de Energia Solar, Universidad Politecnica de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain); Kleinschmidt, Peter [Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); CiS Forschungsinstitut fuer Mikrosensorik und Photovoltaik GmbH, Konrad-Zuse-Strasse 14, 99099 Erfurt (Germany); Hannappel, Thomas [Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Technische Universitaet Ilmenau, Institut fuer Physik, Postfach 10 05 65, 98684 Ilmenau (Germany); CiS Forschungsinstitut fuer Mikrosensorik und Photovoltaik GmbH, Konrad-Zuse-Strasse 14, 99099 Erfurt (Germany)

2012-09-17

We investigated the preparation of single domain Ge(100):As surfaces in a metal-organic vapor phase epitaxy reactor. In situ reflection anisotropy spectra (RAS) of vicinal substrates change when arsenic is supplied either by tertiarybutylarsine or by background As{sub 4} during annealing. Low energy electron diffraction shows mutually perpendicular orientations of dimers, scanning tunneling microscopy reveals distinct differences in the step structure, and x-ray photoelectron spectroscopy confirms differences in the As coverage of the Ge(100):As samples. Their RAS signals consist of contributions related to As dimer orientation and to step structure, enabling precise in situ control over preparation of single domain Ge(100):As surfaces.

Self-association of an indole based guanidinium-carboxylate-zwitterion: formation of stable dimers in solution and the solid state

Directory of Open Access Journals (Sweden)

Carolin Rether

2010-01-01

Full Text Available The indole based zwitterion 2 forms stable dimers held together by H-bond assisted ion pairs. Dimerisation was confirmed in the solid state and studied in solution using dilution NMR experiments. Even though zwitterion 2 forms very stable dimers even in DMSO, their stability is lower than of an analogous pyrrole based zwitterion 1. As revealed by the X-ray crystal structure the two binding sites in 2 cannot be planar due to steric interactions between the guanidinium group and a neighbouring aromatic CH. Hence the guanidinium moiety is twisted out of planarity from the rest of the molecule forcing the two monomers in dimer 2·2 to interact in a non-ideal orientation. Furthermore, the acidity of the NHs is lower than in 1 (as determined by UV-pH-titration also leading to less efficient binding interactions.

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

Science.gov (United States)

Qu, Chen; Bowman, Joel M

2016-09-14

We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.

Energy efficiency development possibilities in public transport; Joukkoliikenteen energiatehokkuuden kehittaemismahdollisuudet

Energy Technology Data Exchange (ETDEWEB)

Korteniemi, J.; Pasanen, P.; Latvala, M.; Pohjola, T. (Bionova Consulting, Helsinki (Finland))

2010-10-15

Environmental values, energy efficiency and climate impact have taken an essential role in the public affairs in the past years, and their weight in decision making is constantly increasing. One of HSL strategic goals is to promote low emissions transport. Public transport energy efficiency is good when compared to passenger cars today. However, the car energy and climate efficiency is improving substantially and the development is set to continue at least until 2020, supported by the EU directive on new car sales emission limits. The rapid development of passenger car emissions poses an increasing challenge for the energy and climate efficiency of public transport services. There are national and international binding goals for energy and climate efficiency development until the year 2020, and non-binding goals until the year 2050. The goals which impact public transport sector are 9 % improvement in energy efficiency by 2016 when compared to 2005 level, and national binding goals of reducing greenhouse gas emissions by 20 % and using 20 % of renewables in transport sector by 2020. By 2050, the targeted greenhouse gas reduction goals are up to 80 % of all emissions when compared to the 1990 emission levels. The public transport services provided by HSL use 628 GWh energy annually, which produces about 314 million public transport trips. The diesel and natural gas used by the buses represents two thirds of the energy consumption, whereas their share of the produced trips is about one half. The rail rolling stock energy consumption is one seventh of the whole. Circa one fifth of the energy is used by the transport infrastructure, such as stations, rail switch heating and the depots. In energy efficiency terms metro and train are clear leaders. One kilowatt hour of energy takes a passenger 10 km in metro and 29,9 km in a train. Correspondingly the passenger could travel in a tramway 4,4 km, in a diesel bus 2,7 km and in a natural gas bus 2,1 km and in a passenger car

Projection of future transport energy demand of Thailand

International Nuclear Information System (INIS)

Limanond, Thirayoot; Jomnonkwao, Sajjakaj; Srikaew, Artit

2011-01-01

The objective of this study is to project transport energy consumption in Thailand for the next 20 years. The study develops log-linear regression models and feed-forward neural network models, using the as independent variables national gross domestic product, population and the numbers of registered vehicles. The models are based on 20-year historical data between years 1989 and 2008, and are used to project the trends in future transport energy consumption for years 2010-2030. The final log-linear models include only gross domestic product, since all independent variables are highly correlated. It was found that the projection results of this study were in the range of 54.84-59.05 million tonnes of oil equivalent, 2.5 times the 2008 consumption. The projected demand is only 61-65% of that predicted in a previous study, which used the LEAP model. This major discrepancy in transport energy demand projections suggests that projects related to this key indicator should take into account alternative projections, because these numbers greatly affect plans, policies and budget allocation for national energy management. - Research highlights: → Thailand transport energy consumption would increase to 54.4-59.1 MTOE in Year 2030. → The log-linear models yield a slightly higher projection than the ANN models. → The elasticity of transport energy demand with respect to GDP is 0.995.

Projection of future transport energy demand of Thailand

Energy Technology Data Exchange (ETDEWEB)

Limanond, Thirayoot, E-mail: tlimanond@yahoo.co [School of Transportation Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima 30000 (Thailand); Jomnonkwao, Sajjakaj [School of Transportation Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima 30000 (Thailand); Srikaew, Artit [School of Electrical Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima 30000 (Thailand)

2011-05-15

The objective of this study is to project transport energy consumption in Thailand for the next 20 years. The study develops log-linear regression models and feed-forward neural network models, using the as independent variables national gross domestic product, population and the numbers of registered vehicles. The models are based on 20-year historical data between years 1989 and 2008, and are used to project the trends in future transport energy consumption for years 2010-2030. The final log-linear models include only gross domestic product, since all independent variables are highly correlated. It was found that the projection results of this study were in the range of 54.84-59.05 million tonnes of oil equivalent, 2.5 times the 2008 consumption. The projected demand is only 61-65% of that predicted in a previous study, which used the LEAP model. This major discrepancy in transport energy demand projections suggests that projects related to this key indicator should take into account alternative projections, because these numbers greatly affect plans, policies and budget allocation for national energy management. - Research highlights: {yields} Thailand transport energy consumption would increase to 54.4-59.1 MTOE in Year 2030. {yields} The log-linear models yield a slightly higher projection than the ANN models. {yields} The elasticity of transport energy demand with respect to GDP is 0.995.

Selective amine catalysed steroidal dimerization

Indian Academy of Sciences (India)

of cholesterol is the formation of a green colour in concentrated sulphuric acid, and this was shown to be due to a polyenyl steroidal dimer carbocation.7–9 Many dimeric and oligomeric steroids exhibit interesting micellular, detergent and liquid crystal behaviour.10,11. Most of the steroidal dimmers are also well-known.

Transportation Energy Futures Series: Effects of Travel Reduction and Efficient Driving on Transportation: Energy Use and Greenhouse Gas Emissions

Energy Technology Data Exchange (ETDEWEB)

Porter, C. D.; Brown, A.; DeFlorio, J.; McKenzie, E.; Tao, W.; Vimmerstedt, L.

2013-03-01

Since the 1970s, numerous transportation strategies have been formulated to change the behavior of drivers or travelers by reducing trips, shifting travel to more efficient modes, or improving the efficiency of existing modes. This report summarizes findings documented in existing literature to identify strategies with the greatest potential impact. The estimated effects of implementing the most significant and aggressive individual driver behavior modification strategies range from less than 1% to a few percent reduction in transportation energy use and GHG emissions. Combined strategies result in reductions of 7% to 15% by 2030. Pricing, ridesharing, eco-driving, and speed limit reduction/enforcement strategies are widely judged to have the greatest estimated potential effect, but lack the widespread public acceptance needed to accomplish maximum results. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

Transportation Energy Futures Series. Effects of Travel Reduction and Efficient Driving on Transportation. Energy Use and Greenhouse Gas Emissions

Energy Technology Data Exchange (ETDEWEB)

Porter, C. D. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Golden, CO (United States); Brown, A. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Golden, CO (United States); DeFlorio, J. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Golden, CO (United States); McKenzie, E. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Golden, CO (United States); Tao, W. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Golden, CO (United States); Vimmerstedt, L. [National Renewable Energy Lab. (NREL) and Cambridge Systematics, Golden, CO (United States)

2013-03-01

Since the 1970s, numerous transportation strategies have been formulated to change the behavior of drivers or travelers by reducing trips, shifting travel to more efficient modes, or improving the efficiency of existing modes. This report summarizes findings documented in existing literature to identify strategies with the greatest potential impact. The estimated effects of implementing the most significant and aggressive individual driver behavior modification strategies range from less than 1% to a few percent reduction in transportation energy use and GHG emissions. Combined strategies result in reductions of 7% to 15% by 2030. Pricing, ridesharing, eco-driving, and speed limit reduction/enforcement strategies are widely judged to have the greatest estimated potential effect, but lack the widespread public acceptance needed to accomplish maximum results. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

Selected legal and regulatory concerns affecting domestic energy transportation systems

International Nuclear Information System (INIS)

Schuller, C.R.

1979-07-01

This report provides assessments of eight legal and regulatory concerns that may affect energy material transportation in the US during the rest of the century: state authority to regulate nuclear materials transport, divestiture of petroleum pipelines from major integrated oil companies, problems affecting the natural gas transportation system, capabilities of energy transportation systems during emergencies, Federal coal pipeline legislation, ability of Federal agencies to anticipate railroad difficulties, abandonment of uneconomic railroad lines, and impact of the Panama Canal treaty upon US energy transportation

Energy Consumption of Fast Ferries in Danish Domestic Transport

DEFF Research Database (Denmark)

Petersen, Morten Steen; Jørgensen, Kaj

1997-01-01

Analysis of energy consumption in connection with selected passenger transport trip chains. In particular the publication aims to evaluate the energy consumption of fast ferries in Denmark.......Analysis of energy consumption in connection with selected passenger transport trip chains. In particular the publication aims to evaluate the energy consumption of fast ferries in Denmark....

Quenching points of dimeric single-molecule magnets: Exchange interaction effects

International Nuclear Information System (INIS)

Florez, J.M.; Nunez, Alvaro S.; Vargas, P.

2010-01-01

We study the quenched energy-splitting (Δ E ) of a single-molecule magnet (SMM) conformed by two exchange coupled giant-spins. An assessment of two nontrivial characteristics of this quenching is presented: (i) The quenching-points of a strongly exchange-coupled dimer differ from the ones of their respective giant-spin modeled SMM and such a difference can be well described by using the Solari-Kochetov extra phase; (ii) the dependence on the exchange coupling of the magnetic field values at the quenching-points when Δ E passes from monomeric to dimeric behavior. The physics behind these exchange-modified points, their relation with the Δ E -oscillations experimentally obtained by the Landau-Zener method and with the diabolical-plane of a SMM, is discussed.

Quenching points of dimeric single-molecule magnets: Exchange interaction effects

Energy Technology Data Exchange (ETDEWEB)

Florez, J.M., E-mail: juanmanuel.florez@alumnos.usm.c [Departamento de Fisica, Universidad Tecnica Federico Santa Maria, P.O. Box 110-V, Valparaiso (Chile); Nunez, Alvaro S., E-mail: alnunez@dfi.uchile.c [Departamento de Fisica, Facultad de Ciencias Fisicas y Matematicas, Universidad de Chile, Casilla 487-3, Santiago (Chile); Vargas, P., E-mail: patricio.vargas@usm.c [Departamento de Fisica, Universidad Tecnica Federico Santa Maria, P.O. Box 110-V, Valparaiso (Chile)

2010-11-15

We study the quenched energy-splitting ({Delta}{sub E}) of a single-molecule magnet (SMM) conformed by two exchange coupled giant-spins. An assessment of two nontrivial characteristics of this quenching is presented: (i) The quenching-points of a strongly exchange-coupled dimer differ from the ones of their respective giant-spin modeled SMM and such a difference can be well described by using the Solari-Kochetov extra phase; (ii) the dependence on the exchange coupling of the magnetic field values at the quenching-points when {Delta}{sub E} passes from monomeric to dimeric behavior. The physics behind these exchange-modified points, their relation with the {Delta}{sub E}-oscillations experimentally obtained by the Landau-Zener method and with the diabolical-plane of a SMM, is discussed.

Development of empirical potential functions for the study of molecular geometry, and applications to chlorophyll a dimers

Energy Technology Data Exchange (ETDEWEB)

Oie, Tetsuro [Univ. of Rochester, NY (United States); Univ. of Kansas, Lawrence, KS (United States). Dept. of Chemistry

1980-07-28

A purpose of the present studies is twofold: (1) development of an empirical potential function (EPF) and (2) application of it to the studies of photoreaction center chlorophyll a dimer. The reliable estimate of geometric structures and energies of large molecules by quantum mechanical methods is not possible at the present time. An alternative method is, therefore, needed for the studies of large molecular systems, and Chapter I is dedicated to the development of this tool, i.e., an empirical potential function, which could suffice this purpose. Because of a large number of variable chemical compositions and functional groups characteristically present in a large molecule, it is important to include a large number of structurally diverse molecules in the development of the EPF. In Chapter II, the EPF is applied to study the geometrical structure of a chlorophyll a (Chl a) dimer, which is believed to exist at the photoreaction center of green plants and is known to play an essential role in photosynthetic energy conversion. Although various models have been proposed for this dimer structure, there is still a great need for information concerning the detailed geometric structure of this dimer. Therefore, in this chapter the structural stabilities of various dimer models are examined by the EPF, and detailed and quantitative information on the structure and stability of these models is provided.

Pyrimidine dimer formation and repair in human skin

International Nuclear Information System (INIS)

Sutherland, B.M.; Harber, L.C.; Kochevar, I.E.

1980-01-01

Cyclobutyl pyrimidine dimers have been detected in the DNA of human skin following in vivo irradiation with suberythermal doses of ultraviolet (UV) radiation from FS-20 sun lamp fluorescent tubes. Dimers were assayed by treatment of extracted DNA with Micrococus luteus UV-specific endonuclease, alkaline agarose electrophoresis, and ethidum bromide staining. This technique, in contrast to conventional dimer assays, can be used with nonradioactive DNA and is optimal at low UV light doses. These data suggest that some dimer disappearance by excision repair occurs within 20 min of UV irradiation and that photoreactivation of dimers can make a contribution to the total repair process

Adventures in holographic dimer models

International Nuclear Information System (INIS)

Kachru, Shamit; Karch, Andreas; Yaida, Sho

2011-01-01

We abstract the essential features of holographic dimer models, and develop several new applications of these models. Firstly, semi-holographically coupling free band fermions to holographic dimers, we uncover novel phase transitions between conventional Fermi liquids and non-Fermi liquids, accompanied by a change in the structure of the Fermi surface. Secondly, we make dimer vibrations propagate through the whole crystal by way of double trace deformations, obtaining nontrivial band structure. In a simple toy model, the topology of the band structure experiences an interesting reorganization as we vary the strength of the double trace deformations. Finally, we develop tools that would allow one to build, in a bottom-up fashion, a holographic avatar of the Hubbard model.

Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar–BrCl dimer

Energy Technology Data Exchange (ETDEWEB)

Zheng, Rui [School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou (China); Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China); Li, Song, E-mail: lsong@yangtzeu.edu.cn [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Chen, Shan-Jun; Chen, Yan [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Zheng, Li-Min [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China)

2015-09-08

Highlights: • A two-dimensional potential for Ar–BrCl is constructed at the CCSD(T) level. • The PES is characterized by three minima and two saddle points between them. • Bound state calculations were carried out for the complex. - Abstract: The intermolecular potential energy surface (PES) of the ground electronic state for the Ar–BrCl dimer is constructed at the CCSD(T) level with the aug-cc-pVQZ basis set and mid-bond functions. The PES is characterized by three minima and two saddle points. The global minimum corresponding to a collinear Ar–BrCl configuration, which has been observed experimentally, is located at R = 4.10 Å and θ = 2.5° with a well depth of −285.207 cm{sup −1}. A nearly T-shaped structure and an anti-linear Ar–ClBr geometry is also predicted. The bound state calculations are preformed to study intermolecular vibrational modes, rotational levels and average structures for the complex. Our transition frequencies, spectroscopic constants and average structures for all isotopomers of the collinear isomer agree well with experimental data. We have also provided pure rotational transitional frequencies for both nearly T-shaped and anti-linear isomers. These results are significant for further experimental investigations of the Ar–BrCl dimer.

Paracellular transport and energy utilization in the renal tubule.

Science.gov (United States)

Yu, Alan S L

2017-09-01

Paracellular transport across the tight junction is a general mechanism for transepithelial transport of solutes in epithelia, including the renal tubule. However, why paracellular transport evolved, given the existence of a highly versatile system for transcellular transport, is unknown. Recent studies have identified the paracellular channel, claudin-2, that is responsible for paracellular reabsorption of sodium in the proximal renal tubule. Knockout of claudin-2 in mice impairs proximal sodium and fluid reabsorption but is compensated by upregulation of sodium reabsorption in the loop of Henle. This occurs at the expense of increased renal oxygen consumption, hypoxia of the outer medulla and increased susceptibility to ischemic kidney injury. Paracellular transport can be viewed as a mechanism to exploit the potential energy in existing electrochemical gradients to drive passive transepithelial transport without consuming additional energy. In this way, it enhances the efficiency of energy utilization by transporting epithelia.

An investigation on energy consumption trend in Japan. Transportation sector

International Nuclear Information System (INIS)

Suzuki, Takayoshi

2005-08-01

Although energy consumption in the industry sector has almost been stable, energy consumption in the transportation (passenger and freight) sector has increased much after the oil crisis. The increase of energy consumption in the passenger sector can be attributed to the increase in transportation by private passenger vehicles; while the increase in the freight sector was due to the modal shift to trucks. Among transportation methods, automobiles, i.e. passenger vehicles and trucks, are now dominant in terms of energy consumption and also in terms of amount of transportation. Therefore implementing energy conservation measures relating to automobiles is very important in order to suppress the energy consumption in the transportation sector. This report summarizes the results of investigation on energy conservation measures, especially relevant to automobiles. It was found from the investigation that most promising and effective technologies or measures are promoting market penetration of vehicles satisfying ''top runner standard'', development and employment of hybrid vehicles, and introduction of vehicles with ''idling-stop'' systems. (author)

Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum

Science.gov (United States)

Scribano, Yohann; Leforestier, Claude

2007-06-01

We present a rigorous calculation of the contribution of water dimers to the absorption coefficient α(ν¯,T ) in the millimeter and far infrared domains, over a wide range (276-310K) of temperatures. This calculation relies on the explicit consideration of all possible transitions within the entire rovibrational bound state manifold of the dimer. The water dimer is described by the flexible 12-dimensional potential energy surface previously fitted to far IR transitions [C. Leforestier et al., J. Chem. Phys. 117, 8710 (2002)], and which was recently further validated by the good agreement obtained for the calculated equilibrium constant Kp(T) with experimental data [Y. Scribano et al., J. Phys. Chem. A. 110, 5411 (2006)]. Transition dipole matrix elements were computed between all rovibrational states up to an excitation energy of 750cm-1, and J =K=5 rotational quantum numbers. It was shown by explicit calculations that these matrix elements could be extrapolated to much higher J values (J=30). Transitions to vibrational states located higher in energy were obtained from interpolation of computed matrix elements between a set of initial states spanning the 0-750cm-1 range and all vibrational states up to the dissociation limit (˜1200cm-1). We compare our calculations with available experimental measurements of the water continuum absorption in the considered range. It appears that water dimers account for an important fraction of the observed continuum absorption in the millimeter region (0-10cm-1). As frequency increases, their relative contribution decreases, becoming small (˜3%) at the highest frequency considered ν¯=944cm-1.

Dynamic interplay between adhesive and lateral E-cadherin dimers

DEFF Research Database (Denmark)

Klingelhöfer, Jörg; Laur, Oscar Y; Troyanovsky, Regina B

2002-01-01

M. The disappearance of adhesive dimers was counterbalanced by an increase in Trp156-dependent lateral dimers. Increasing the calcium concentration to a normal level rapidly restored the original balance between adhesive and lateral dimers. We also present evidence that E-cadherin dimers in vivo have a short lifetime...

A method for evaluating transport energy consumption in suburban areas

International Nuclear Information System (INIS)

Marique, Anne-Françoise; Reiter, Sigrid

2012-01-01

Urban sprawl is a major issue for sustainable development. It represents a significant contribution to energy consumption of a territory especially due to transportation requirements. However, transport energy consumption is rarely taken into account when the sustainability of suburban structures is studied. In this context, the paper presents a method to estimate transport energy consumption in residential suburban areas. The study aimed, on this basis, at highlighting the most efficient strategies needed to promote awareness and to give practical hints on how to reduce transport energy consumption linked to urban sprawl in existing and future suburban neighborhoods. The method uses data collected by using empirical surveys and GIS. An application of this method is presented concerning the comparison of four suburban districts located in Belgium to demonstrate the advantages of the approach. The influence of several parameters, such as distance to work places and services, use of public transport and performance of the vehicles, are then discussed to allow a range of different development situations to be explored. The results of the case studies highlight that traveled distances, and thus a good mix between activities at the living area scale, are of primordial importance for the energy performance, whereas means of transport used is only of little impact. Improving the performance of the vehicles and favoring home-work give also significant energy savings. The method can be used when planning new areas or retrofitting existing ones, as well as promoting more sustainable lifestyles regarding transport habits. - Highlights: ► The method allows to assess transport energy consumption in suburban areas and highlight the best strategies to reduce it. ► Home-to-work travels represent the most important part of calculated transport energy consumption. ► Energy savings can be achieved by reducing distances to travel through a good mix between activities at the

Long-term Energy Efficiency Improvement for Transport, Technology Assessments

NARCIS (Netherlands)

Van Binsbergen, A.J.; Erkens, A.; Hamel, B.

1994-01-01

In part one of this report, general transport and transport-flow measures are described. By using other modes of transport than road-vehicles, it is possible to save energy. An advanced park-and-ride system can lead to a 27% reduction in energy use per passengerkilometre; in 2040 at most 10% of the

Room-temperature ballistic energy transport in molecules with repeating units

Energy Technology Data Exchange (ETDEWEB)

Rubtsova, Natalia I.; Nyby, Clara M.; Zhang, Hong; Zhang, Boyu; Zhou, Xiao; Jayawickramarajah, Janarthanan; Burin, Alexander L.; Rubtsov, Igor V., E-mail: irubtsov@tulane.edu [Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States)

2015-06-07

In materials, energy can propagate by means of two limiting regimes: diffusive and ballistic. Ballistic energy transport can be fast and efficient and often occurs with a constant speed. Using two-dimensional infrared spectroscopy methods, we discovered ballistic energy transport via individual polyethylene chains with a remarkably high speed of 1440 m/s and the mean free path length of 14.6 Å in solution at room temperature. Whereas the transport via the chains occurs ballistically, the mechanism switches to diffusive with the effective transport speed of 130 m/s at the end-groups attached to the chains. A unifying model of the transport in molecules is presented with clear time separation and additivity among the transport along oligomeric fragments, which occurs ballistically, and the transport within the disordered fragments, occurring diffusively. The results open new avenues for making novel elements for molecular electronics, including ultrafast energy transporters, controlled chemical reactors, and sub-wavelength quantum nanoseparators.

Room-temperature ballistic energy transport in molecules with repeating units

International Nuclear Information System (INIS)

Rubtsova, Natalia I.; Nyby, Clara M.; Zhang, Hong; Zhang, Boyu; Zhou, Xiao; Jayawickramarajah, Janarthanan; Burin, Alexander L.; Rubtsov, Igor V.

2015-01-01

In materials, energy can propagate by means of two limiting regimes: diffusive and ballistic. Ballistic energy transport can be fast and efficient and often occurs with a constant speed. Using two-dimensional infrared spectroscopy methods, we discovered ballistic energy transport via individual polyethylene chains with a remarkably high speed of 1440 m/s and the mean free path length of 14.6 Å in solution at room temperature. Whereas the transport via the chains occurs ballistically, the mechanism switches to diffusive with the effective transport speed of 130 m/s at the end-groups attached to the chains. A unifying model of the transport in molecules is presented with clear time separation and additivity among the transport along oligomeric fragments, which occurs ballistically, and the transport within the disordered fragments, occurring diffusively. The results open new avenues for making novel elements for molecular electronics, including ultrafast energy transporters, controlled chemical reactors, and sub-wavelength quantum nanoseparators

Classical convective energy transport in large gradient regions

International Nuclear Information System (INIS)

Hinton, F.L.

1996-01-01

Large gradients in density and temperature occur near the edge in H-mode plasmas and in the core of tokamak plasmas with negative central shear. Transport in these regions may be comparable to neoclassical. Standard neoclassical theory does not apply when the gradient lengths are comparable to an ion orbit excursion, or banana width. A basic question for neoclassical transport in large gradient regions is: do ion-ion collisions drive particle transport? Near the plasma edge in H-mode, where ion orbit loss requires that the ion energy transport be convective, neoclassical particle transport due to ion-ion collisions may play an important role. In negative central shear plasmas, where transport is inferred to be near neoclassical, it is important to have accurate predictions for the neoclassical rate of energy and particle transport. A simple 2-D slab model has been used, with a momentum-conserving collision operator, to show that ion-ion collisions do drive particle transport. When the gradients are large, the open-quotes field particleclose quotes contribution to the particle flux is non-local, and does not cancel the open-quotes test particleclose quotes contribution, which is local. Solutions of the kinetic equation are found which show that the steepness of the density profile, for increasing particle flux, is limited by orbit averaging. The gradient length is limited by the thermal gyroradius, and the convective energy flux is independent of ion temperature. This will allow an ion thermal runaway to occur, if there are no other ion energy loss mechanisms

Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide-water complex, and the sulfanilamide dimer.

Science.gov (United States)

Uhlemann, Thomas; Seidel, Sebastian; Müller, Christian W

2017-06-07

We have studied the conformational preferences of the sulfonamide drug sulfanilamide, its dimer, and its monohydrated complex through laser desorption single-conformation UV and IR spectroscopy in a molecular beam. Based on potential energy curves for the inversion of the anilinic and the sulfonamide NH 2 groups calculated at DFT level, we suggest that the zero-point level wave function of the sulfanilamide monomer is appreciably delocalized over all four conformer wells. The sulfanilamide dimer, and the monohydrated complex each exhibit a single isomer in the molecular beam. The isomeric structures of the sulfanilamide dimer and the monohydrated sulfanilamide complex were assigned based on their conformer-specific IR spectra in the NH and OH stretch region. Quantum Theory of Atoms in Molecules (QTAIM) analysis of the calculated electron density in the water complex suggests that the water molecule is bound side-on in a hydrogen bonding pocket, donating one O-HO[double bond, length as m-dash]S hydrogen bond and accepting two hydrogen bonds, a NHO and a CHO hydrogen bond. QTAIM analysis of the dimer electron density suggests that the C i symmetry dimer structure exhibits two dominating N-HO[double bond, length as m-dash]S hydrogen bonds, and three weaker types of interactions: two CHO bonds, two CHN bonds, and a chalcogen OO interaction. Most interestingly, the molecular beam dimer structure closely resembles the R dimer unit - the dimer unit with the greatest interaction energy - of the α, γ, and δ crystal polymorphs. Interacting Quantum Atoms analysis provides evidence that the total intermolecular interaction in the dimer is dominated by the short-range exchange-correlation contribution.

Plasmonic nanospherical dimers for color pixels

KAUST Repository

Alrasheed, Salma

2018-04-20

Display technologies are evolving more toward higher resolution and miniaturization. Plasmonic color pixels can offer solutions to realize such technologies due to their sharp resonances and selective scattering and absorption at particular wavelengths. Metal nanosphere dimers are capable of supporting plasmon resonances that can be tuned to span the entire visible spectrum. In this article, we demonstrate numerically bright color pixels that are highly polarized and broadly tuned using periodic arrays of metal nanosphere dimers on a glass substrate. We show that it is possible to obtain RGB pixels in the reflection mode. The longitudinal plasmon resonance of nanosphere dimers along the axis of the dimer is the main contributor to the color of the pixel, while far-field diffractive coupling further enhances and tunes the plasmon resonance. The computational method used is the finite-difference time-domain method. The advantages of this approach include simplicity of the design, bright coloration, and highly polarized function. In addition, we show that it is possible to obtain different colors by varying the angle of incidence, the periodicity, the size of the dimer, the gap, and the substrate thickness.

Transportation Energy Futures Series: Freight Transportation Modal Shares: Scenarios for a Low-Carbon Future

Energy Technology Data Exchange (ETDEWEB)

Brogan, J. J.; Aeppli, A. E.; Beagan, D. F.; Brown, A.; Fischer, M. J.; Grenzeback, L. R.; McKenzie, E.; Vimmerstedt, L.; Vyas, A. D.; Witzke, E.

2013-03-01

Truck, rail, water, air, and pipeline modes each serve a distinct share of the freight transportation market. The current allocation of freight by mode is the product of technologic, economic, and regulatory frameworks, and a variety of factors -- price, speed, reliability, accessibility, visibility, security, and safety -- influence mode. Based on a comprehensive literature review, this report considers how analytical methods can be used to project future modal shares and offers insights on federal policy decisions with the potential to prompt shifts to energy-efficient, low-emission modes. There are substantial opportunities to reduce the energy used for freight transportation, but it will be difficult to shift large volumes from one mode to another without imposing considerable additional costs on businesses and consumers. This report explores federal government actions that could help trigger the shifts in modal shares needed to reduce energy consumption and emissions. This is one in a series of reports produced as a result of the Transportation Energy Futures project, a Department of Energy-sponsored multi-agency effort to pinpoint underexplored strategies for reducing GHGs and petroleum dependence related to transportation.

Use of artificial neural networks for transport energy demand modeling

International Nuclear Information System (INIS)

Murat, Yetis Sazi; Ceylan, Halim

2006-01-01

The paper illustrates an artificial neural network (ANN) approach based on supervised neural networks for the transport energy demand forecasting using socio-economic and transport related indicators. The ANN transport energy demand model is developed. The actual forecast is obtained using a feed forward neural network, trained with back propagation algorithm. In order to investigate the influence of socio-economic indicators on the transport energy demand, the ANN is analyzed based on gross national product (GNP), population and the total annual average veh-km along with historical energy data available from 1970 to 2001. Comparing model predictions with energy data in testing period performs the model validation. The projections are made with two scenarios. It is obtained that the ANN reflects the fluctuation in historical data for both dependent and independent variables. The results obtained bear out the suitability of the adopted methodology for the transport energy-forecasting problem

PONS - Mobility Assistance on Footpaths for Public Transportation.

Science.gov (United States)

Koutny, Reinhard; Miesenberger, Klaus

2015-01-01

This paper presents an ongoing project targeting mobility support for users of public transportation including people with limited mobility. Existing approaches in this field mostly offer non-continuous guidance during the whole journey including multiple rides with different vehicles and footpaths in between at transfer points. Especially people with limited mobility, like people with disabilities and elderly people, or travelers who are not familiar with the specific route or transfer point, like tourists, often struggle with public transportation. They crave for a seamless approach covering all links of the mobility chain - the sequence of sections of the whole route - and providing comprehensive assistance throughout the whole journey. Previous projects and widespread experiences of project partners revealed that especially footpath sections are lacking proper support. In particular, the consortium identified three problem areas in existing approaches when dealing with footpath sections: (1) A lack of information, (2) a lack of orientation and (3) a lack of provision of services. In order to bridge (lat. PONS) these gaps in the mobility chain, new paradigms and technology concepts are developed to tackle the shortcomings on footpaths and combined in a toolkit to help developers of applications with focus on pedestrian navigation and public transport to improve their solutions with sustainable and state-of-the-art approaches.

The (6-4) Dimeric Lesion as a DNA Photosensitizer.

Science.gov (United States)

Vendrell-Criado, Victoria; Rodríguez-Muñiz, Gemma M; Lhiaubet-Vallet, Virginie; Cuquerella, M Consuelo; Miranda, Miguel A

2016-07-04

Based on our previous investigations into the photophysical properties of the 5-methyl-2-pyrimidone (Pyo) chromophore, we now extend our studies to the photobehavior of the dimeric (6-4) thymine photoproducts (6-4 PP) to evaluate their capability to act as instrinsic DNA photosensitizers. The lesion presents significant absorption in the UVB/UVA region, weak fluorescence emission, a singlet-excited-state energy of approximately 351 kJ mol(-1) , and a triplet-excited-state energy of 297 kJ mol(-1) . Its triplet transient absorption has a maximum at 420-440 nm, a lifetime of around 7 μs, and a high formation quantum yield, ΦISC =0.86. This species is efficiently quenched by thymidine. Its DNA photosensitizing properties are demonstrated by a series of experiments run on a pBR322 plasmid. The lesion photoinduces both single-strand breaks and the formation of cyclobutane thymine dimers. Altogether, these results show that, the substitution of the pyrimidone ring at C4 by a 5-hydroxy-5,6-dihydrothymine does not cancel out the photosensitization properties of the chromophore. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Enhancement of electron correlation due to the molecular dimerization in organic superconductors β -(BDA-TTP )2X (X =I3, SbF6)

Science.gov (United States)

Aizawa, Hirohito; Kuroki, Kazuhiko; Yamada, Jun-ichi

2015-10-01

We perform a first-principles band calculation for quasi-two-dimensional organic superconductors β -(BDA -TTP) 2I3 and β -(BDA -TTP) 2SbF6. The first-principles band structures between the I3 and SbF6 salts are apparently different. We construct a tight-binding model for each material which accurately reproduces the first-principles band structure. The obtained transfer energies give the differences as follows: (i) larger dimerization in the I3 salt than the SbF6 salt, and (ii) different signs and directions of the interstacking transfer energies. To decompose the origin of the difference into the dimerization and the interstacking transfer energies, we adopt a simplified model by eliminating the dimerization effect and focus only on the difference caused by the interstacking transfer energies. From the analysis using the simplified model, we find that the difference of the band structure comes mainly from the strength of the dimerization. To compare the strength of the electron correlation having roots in the band structure, we calculate the physical properties originating from the effect of the electron correlation such as the spin susceptibility applying the two-particle self-consistent method. We find that the maximum value of the spin susceptibility for the I3 salt is larger than that of the SbF6 salt. Hypothetically decreasing the dimerization within the model of the I3 salt, the spin susceptibility takes almost the same value as that of the SbF6 salt for the same magnitude of the dimerization. We expect that the different ground state between the I3 and SbF6 salt mainly comes from the strength of the dimerization which is apparently masked in the band calculation along a particular k path.

Electron-nuclear corellations for photoinduced dynamics in molecular dimers

Science.gov (United States)

Kilin, Dmitri S.; Pereversev, Yuryi V.; Prezhdo, Oleg V.

2003-03-01

Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by dynamic reorganization of of inter- and intra- molecular nuclear configuration modelled by quantized nuclear degree of freedom [1]. The dynamics of the electronic population and nuclear coherence is analyzed with help of both numerical solution of the chain of coupled differential equations for mean coordinate, population inversion, electronic-vibrational correlation etc.[2] and by propagating the Gaussian wavepackets in relevant adiabatic potentials. Intriguing results were obtained in the approximation of small energy difference and small change of nuclear equilibrium configuration for excited electronic states. In the limiting case of resonance between electronic states energy difference and frequency of the nuclear mode these results have been justified by comparison to exactly solvable Jaynes-Cummings model. It has been found that the photoinduced processes in dimer are arranged according to their time scales:(i) fast scale of nuclear motion,(ii) intermediate scale of dynamical redistribution of electronic population between excited states as well as growth and dynamics of electronic -nuclear correlation,(iii) slow scale of electronic population approaching to the quasiequilibrium distribution, decay of electronic-nuclear correlation, and diminishing the amplitude of mean coordinate oscillations, accompanied by essential growth of the nuclear coordinate dispersion associated with the overall nuclear wavepacket width. Demonstrated quantum-relaxational features of photoinduced vibronic dinamical processess in molecular dimers are obtained by simple method, applicable to large biological systems with many degrees of freedom. [1] J. A. Cina, D. S. Kilin, T. S. Humble, J. Chem. Phys. (2003) in press. [2] O. V. Prezhdo, J. Chem. Phys. 117, 2995 (2002).

Energy conservation in urban areas in the framework of a sustainable transportation concept

Energy Technology Data Exchange (ETDEWEB)

Shahin, M.

2001-07-01

study. In addition, two commercial software programs are used: (1) a computer-aided transport planning called 'VISUM' established at the PTV Systems Software and Constructing GmbH Karlsruhe-Germany, and (2) a computer-aided interactive system called 'DYNAMIS' established at the Institute for Transportation, Railways Construction and Operation of Hannover University, Hannover-Germany. Moreover and for the aim of assisting the developing countries to produce energy and emission models, the German-Swiss emissions model 'Handbuch der Emissionsfaktoren des Strassenverkehrs 1999' is studied, explained and examined. Also, a new approach was developed, within the framework of this study, 'Push-down and Push-up' with the aim of sustainable energy consumption in the transport sector. Finally, the application illustrates the technical, environmental, and economical benefits of the sustainable transport concept. (orig.) [German] Unsere Lebensqualitaet haengt in grossem Masse vom Verkehr ab. Verkehr ermoeglicht eine individuelle Freiheit und Unabhaengigkeit fuer den Transport von Personen und Guetern in modern entwickelten Wirtschaftssystemen. Allerdings treten durch den Verkehr auch eine Vielzahl von unerwnschten Nebenwirkungen auf. Der Verkehrssektor ist einer der groessten Energieverbraucher (hauptsaechlich fossiler Brennstoffe). Die entstehenden Emissionen fuehren sowohl zu negativen lokalen Beeintraechtigungen der Gesundheit wie auch zu einer Erhoehung der CO{sub 2}-Konzentrationen weltweit, die eine entscheidende Rolle fuer das Klima der Erde spielen. Zudem ist der Verkehrssektor weiterhin verantwortlich fuer eine Reihe gesellschaftlicher Probleme, wie beispielsweise Flaechenverbrauch und Verkehrssicherheit. Die steigende Motorisierung in einer bestehendem staedtischen Infrastruktur ist heutzutage nicht nachhaltig. Petroleumtreibstoffe, von denen heute noch fast alle Verkehrssysteme abhaengig sind, sind nicht erneuerbar. Zusammenfassend

Which energy for the 21 century transports

International Nuclear Information System (INIS)

Bauquis, P.R.; Lovelock, J.

2005-01-01

With more than 95% of the energy consumption realized by the petroleum, the transportation sector represents 20% of the world energy consumption. How will be assure the energy need of this sector for the 21 century? How control the greenhouse gases emissions and in particular the CO 2 by the control of the transportation sector? This paper aims to answer the first question taking into account the bond second one. It analyzes the today situation and scenario for 2020 and 2050, the possible substitution fuels, the hybrid vehicles, the hydrogen fuel and the electric power vehicles. (A.L.B.)

Van der Waals bond in dimers: H2Ne, H2Ar, H2Kr

International Nuclear Information System (INIS)

Waaijer, M.

1981-01-01

The H 2 -inert gas dimers H 2 X, and particularly H 2 Ne, H 2 Ar and H 2 Kr, form the subject of this thesis and are loosely bound van der Waals complexes, which is reflected in the low number of bound states and the small anisotropic interaction. The H 2 X dimers studied are formed in a supersonic nozzle expansion, in which the internal energy is converted into the macroscopic flow energy, establishing an internal temperature drop to 3 K, which favours dimer formation. Because of this cooling the H 2 X dimers relax to the lowest rotational states. The hyperfine transitions have been measured using magnetic beam resonance and yield information about the isotropic as well as the anisotropic intermolecular potential in the range between the classical turning points and in the adjacent part of the repulsive branch. The sensitivity of the method is very high and slight changes in the intermolecular potential cause significant effects. The analysis of the measured hyperfine transitions incorporates all interacting states of the molecule, bound as well as unbound (continuum) states. For H 2 Ne, which is the best studied H 2 -inert gas system from the experimental point of view, the author succeeded in establishing an intermolecular potential, that provides a solid ground for comparison with future ab initio calculations. (Auth.)

Age-Adjusted D-Dimer in the Prediction of Pulmonary Embolism: Does a Normal Age-Adjusted D-Dimer Rule Out PE?

Directory of Open Access Journals (Sweden)

Jacob Ortiz

2017-01-01

Full Text Available Risk assessment for pulmonary embolism (PE currently relies on physician judgment, clinical decision rules (CDR, and D-dimer testing. There is still controversy regarding the role of D-dimer testing in low or intermediate risk patients. The objective of the study was to define the role of clinical decision rules and D-dimer testing in patients suspected of having a PE. Records of 894 patients referred for computed tomography pulmonary angiography (CTPA at a University medical center were analyzed. The clinical decision rules overall had an ROC of approximately 0.70, while signs of DVT had the highest ROC (0.80. A low probability CDR coupled with a negative age-adjusted D-dimer largely excluded PE. The negative predictive value (NPV of an intermediate CDR was 86–89%, while the addition of a negative D-dimer resulted in NPVs of 94%. Thus, in patients suspected of having a PE, a low or intermediate CDR does not exclude PE; however, in patients with an intermediate CDR, a normal age-adjusted D-dimer increases the NPV.

Hydrogen energy for the transportation sector in China

International Nuclear Information System (INIS)

Zong Qiangmao

2006-01-01

Hydrogen is a promising energy carrier for providing a clean, reliable and affordable energy supply. This paper provides a blueprint for the hydrogen energy in the transportation sector in the future of China. This paper is divided into three parts. The first part answers this question: why is China interested in hydrogen energy? The second part describes the possibility of a hydrogen fuel cell engine and a hydrogen internal-combustion engine in the transportation in China in the near future. The final part describes the production of hydrogen in China. (author)

Peptides Interfering 3A Protein Dimerization Decrease FMDV Multiplication.

Directory of Open Access Journals (Sweden)

Mónica González-Magaldi

Full Text Available Nonstructural protein 3A is involved in relevant functions in foot-and-mouth disease virus (FMDV replication. FMDV 3A can form homodimers and preservation of the two hydrophobic α-helices (α1 and α2 that stabilize the dimer interface is essential for virus replication. In this work, small peptides mimicking residues involved in the dimer interface were used to interfere with dimerization and thus gain insight on its biological function. The dimer interface peptides α1, α2 and that spanning the two hydrophobic α-helices, α12, impaired in vitro dimer formation of a peptide containing the two α-helices, this effect being higher with peptide α12. To assess the effect of dimer inhibition in cultured cells, the interfering peptides were N-terminally fused to a heptaarginine (R7 sequence to favor their intracellular translocation. Thus, when fused to R7, interference peptides (100 μM were able to inhibit dimerization of transiently expressed 3A, the higher inhibitions being found with peptides α1 and α12. The 3A dimerization impairment exerted by the peptides correlated with significant, specific reductions in the viral yield recovered from peptide-treated FMDV infected cells. In this case, α2 was the only peptide producing significant reductions at concentrations lower than 100 μM. Thus, dimer interface peptides constitute a tool to understand the structure-function relationship of this viral protein and point to 3A dimerization as a potential antiviral target.

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

International Nuclear Information System (INIS)

Jung, Yousung; Shao, Yihan; Gordon, Mark S.; Doren, Douglas J.; Head-Gordon, Martin

2003-01-01

We report a spin-unrestricted density functional theory (DFT) solution at the symmetric dimer structure for cluster models of Si(100). With this solution, it is shown that the symmetric structure is a minimum on the DFT potential energy surface, although higher in energy than the buckled structure. In restricted DFT calculations the symmetric structure is a saddle point connecting the two buckled minima. To further assess the effects of electron correlation on the relative energies of symmetric versus buckled dimers on Si(100), multireference second order perturbation theory (MRMP2) calculations are performed on these DFT optimized minima. The symmetric structure is predicted to be lower in energy than the buckled structure via MRMP2, while the reverse order is found by DFT. The implications for recent experimental interpretations are discussed

A method for evaluating transport energy consumption in suburban areas

Energy Technology Data Exchange (ETDEWEB)

Marique, Anne-Francoise, E-mail: afmarique@ulg.ac.be; Reiter, Sigrid, E-mail: Sigrid.Reiter@ulg.ac.be

2012-02-15

Urban sprawl is a major issue for sustainable development. It represents a significant contribution to energy consumption of a territory especially due to transportation requirements. However, transport energy consumption is rarely taken into account when the sustainability of suburban structures is studied. In this context, the paper presents a method to estimate transport energy consumption in residential suburban areas. The study aimed, on this basis, at highlighting the most efficient strategies needed to promote awareness and to give practical hints on how to reduce transport energy consumption linked to urban sprawl in existing and future suburban neighborhoods. The method uses data collected by using empirical surveys and GIS. An application of this method is presented concerning the comparison of four suburban districts located in Belgium to demonstrate the advantages of the approach. The influence of several parameters, such as distance to work places and services, use of public transport and performance of the vehicles, are then discussed to allow a range of different development situations to be explored. The results of the case studies highlight that traveled distances, and thus a good mix between activities at the living area scale, are of primordial importance for the energy performance, whereas means of transport used is only of little impact. Improving the performance of the vehicles and favoring home-work give also significant energy savings. The method can be used when planning new areas or retrofitting existing ones, as well as promoting more sustainable lifestyles regarding transport habits. - Highlights: Black-Right-Pointing-Pointer The method allows to assess transport energy consumption in suburban areas and highlight the best strategies to reduce it. Black-Right-Pointing-Pointer Home-to-work travels represent the most important part of calculated transport energy consumption. Black-Right-Pointing-Pointer Energy savings can be achieved by

Long-Lived Triplet Excited States of Bent-Shaped Pentacene Dimers by Intramolecular Singlet Fission.

Science.gov (United States)

Sakuma, Takao; Sakai, Hayato; Araki, Yasuyuki; Mori, Tadashi; Wada, Takehiko; Tkachenko, Nikolai V; Hasobe, Taku

2016-03-24

Intramolecular singlet fission (ISF) is a promising photophysical process to construct more efficient light energy conversion systems as one excited singlet state converts into two excited triplet states. Herein we synthesized and evaluated bent-shaped pentacene dimers as a prototype of ISF to reveal intrinsic characters of triplet states (e.g., lifetimes of triplet excited states). In this study, meta-phenylene-bridged TIPS-pentacene dimer (PcD-3Ph) and 2,2'-bipheynyl bridged TIPS-pentacene dimer (PcD-Biph) were newly synthesized as bent-shaped dimers. In the steady-state spectroscopy, absorption and emission bands of these dimers were fully characterized, suggesting the appropriate degree of electronic coupling between pentacene moieties in these dimers. In addition, the electrochemical measurements were also performed to check the electronic interaction between two pentacene moieties. Whereas the successive two oxidation peaks owing to the delocalization were observed in a directly linked-pentacene dimer (PcD) by a single bond, the cyclic voltammograms in PcD-Biph and PcD-3Ph implied the weaker interaction compared to that of p-phenylene-bridged TIPS-pentacene dimer (PcD-4Ph) and PcD. The femtosecond and nanosecond transient absorption spectra clearly revealed the slower ISF process in bent-shaped pentacene dimers (PcD-Biph and PcD-3Ph), more notably, the slower relaxation of the excited triplet states in PcD-Biph and PcD-3Ph. Namely, the quantum yields of triplet states (ΦT) by ISF approximately remain constant (ca. 180-200%) in all dimer systems, whereas the lifetimes of the triplet excited states became much longer (up to 360 ns) in PcD-Biph as compared to PcD-4Ph (15 ns). Additionally, the lifetimes of the corresponding triplet states in PcD-Biph and PcD-3Ph were sufficiently affected by solvent viscosity. In particular, the lifetimes of PcD-Biph triplet state in THF/paraffin (1.0 μs) increased up to approximately three times as compared to that in THF

Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

Science.gov (United States)

Borah, Mukunda Madhab; Devi, Th. Gomti

2018-06-01

The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.

Assistance Focus: Asia/Pacific Region; Clean Energy Solutions Center (CESC)

Energy Technology Data Exchange (ETDEWEB)

None

2015-05-11

The Clean Energy Solutions Center Ask an Expert service connects governments seeking policy information and advice with one of more than 30 global policy experts who can provide reliable and unbiased quick-response advice and information. The service is available at no cost to government agency representatives from any country and the technical institutes assisting them. This publication presents summaries of assistance provided to governments in the Asia/Pacific region, including the benefits of that assistance.

Energy use for transport in 22 Nordic towns; Energibruk til transport i 22 nordiske byer

Energy Technology Data Exchange (ETDEWEB)

Naess, Petter; Larsen, Synnoeve Lyssand; Roee, Per Gunnar

1994-07-01

This report presents the methods used and the results obtained from an investigation of relationships between energy use for transport and the physical urban structure of 22 towns in Denmark, Iceland, Norway and Sweden. It is found that urban planning is very important for the inhabitants' average energy use for transport. High population density in the inner and central areas of a town tends to reduce the energy use. The composition of trades and the commuting frequency between the town and its surroundings affect the energy use to the same degree as does the urban planning. The energy data are based on the oil companies' information on the sales of gasoline and auto diesel oil from the filling stations in each town and on the public transport companies' information on the energy use of their vehicles. The energy data are combined with physical and socio economical characteristics of each town.

End use energy consumption data base: transportation sector

Energy Technology Data Exchange (ETDEWEB)

Hooker, J.N.; Rose, A.B.; Greene, D.L.

1980-02-01

The transportation fuel and energy use estimates developed a Oak Ridge National Laboratory (ORNL) for the End Use Energy Consumption Data Base are documented. The total data base contains estimates of energy use in the United States broken down into many categories within all sectors of the economy: agriculture, mining, construction, manufacturing, commerce, the household, electric utilities, and transportation. The transportation data provided by ORNL generally cover each of the 10 years from 1967 through 1976 (occasionally 1977 and 1978), with omissions in some models. The estimtes are broken down by mode of transport, fuel, region and State, sector of the economy providing transportation, and by the use to which it is put, and, in the case of automobile and bus travel, by the income of the traveler. Fuel types include natural gas, motor and aviation gasoline, residual and diesel oil, liuqefied propane, liquefied butane, and naphtha- and kerosene-type jet engine fuels. Electricity use is also estimated. The mode, fuel, sector, and use categories themselves subsume one, two, or three levels of subcategories, resulting in a very detailed categorization and definitive accounting.

Risks in U.S. energy material transportation

International Nuclear Information System (INIS)

Franklin, A.L.; Rhoads, R.E.; Andrews, W.B.

1982-01-01

For the past five years, the Pacific Northwest Laboratory has been conducting a programme to study the safety of transporting energy materials. The overall objectives of the programme are to develop information on the safety of transporting hazardous materials required to support the major energy cycles in the USA. This information was developed for use in making energy policy decisions; in designing and developing new or improved transportation systems for these materials; to help establish research priorities; and as an aid in developing effective transportation safety regulations. Risk analysis was selected as the methodology for performing these studies. This methodology has been applied to rail and highway shipments of nuclear fuel cycle materials and liquid and gaseous fossil fuels. Studies of the risks of transporting spent nuclear fuel by train and uranium ore concentrates (yellow cake) by truck were expected to be issued early in 1981. Analyses of the risks of transporting reactor waste and transuranic wastes are in progress. The work completed to date for nuclear material transportation makes it possible to estimate the transportation risks for the entire fuel cycle in the USA. Results of the assessment are presented in this paper. Because the risk analysis studies for the transportation of gasoline, propane and chlorine have been performed using a methodology, basic assumptions and data that are consistent with the studies that have been performed for nuclear materials, comparisons between the risks for nuclear materials and these materials can also be made. It should be noted that it is not the intention of these comparisons to judge the safety of one industry in comparison with another. These comparisons can, however, provide some insights into the regulatory philosophy for hazardous materials transportation. The remaining sections of the paper briefly review the risk-analysis methodology used in these studies, provide an overview of the systems

Intermolecular Interactions in the TMEM16A Dimer Controlling Channel Activity.

Science.gov (United States)

Scudieri, Paolo; Musante, Ilaria; Gianotti, Ambra; Moran, Oscar; Galietta, Luis J V

2016-12-08

TMEM16A and TMEM16B are plasma membrane proteins with Ca 2+ -dependent Cl - channel function. By replacing the carboxy-terminus of TMEM16A with the equivalent region of TMEM16B, we obtained channels with potentiation of channel activity. Progressive shortening of the chimeric region restricted the "activating domain" to a short sequence close to the last transmembrane domain and led to TMEM16A channels with high activity at very low intracellular Ca 2+ concentrations. To elucidate the molecular mechanism underlying this effect, we carried out experiments based on double chimeras, Forster resonance energy transfer, and intermolecular cross-linking. We also modeled TMEM16A structure using the Nectria haematococca TMEM16 protein as template. Our results indicate that the enhanced activity in chimeric channels is due to altered interaction between the carboxy-terminus and the first intracellular loop in the TMEM16A homo-dimer. Mimicking this perturbation with a small molecule could be the basis for a pharmacological stimulation of TMEM16A-dependent Cl - transport.

High Energy Transport Code HETC

International Nuclear Information System (INIS)

Gabriel, T.A.

1985-09-01

The physics contained in the High Energy Transport Code (HETC), in particular the collision models, are discussed. An application using HETC as part of the CALOR code system is also given. 19 refs., 5 figs., 3 tabs

Indirect Energy for Road and Railway Transportation in Sweden; Indirekt energi foer svenska vaeg- och jaernvaegstransporter

Energy Technology Data Exchange (ETDEWEB)

Jonsson, Daniel K.

2005-02-01

Besides energy for propulsion, there are a number of considerable indirect energy categories in the life-cycle of transport systems, e.g. construction and maintenance of infrastructure, and manufacture and service of vehicles. Indirect energy represents 64-66% of the total amount of energy used in the railway sector, while the corresponding share in the road sector is 42-45%. Consequently, decision-making and planning processes regarding transport infrastructure and environmental impacts should also consider indirect energy-use. Two energy case studies have been carried through; the railroad project Botniabanan in the north of Sweden, and the motorway tunnel Soedra Laenken in Stockholm. The result for Botniabanan corresponds with the Swedish railroad average, but Botniabanan contributes to decreased energy use in the transport sector as a whole. The infra structural energy use for Soedra Laenken is considerably higher than the Swedish road average. Soedra Laenken also contributes to an increase of the energy use in the transport sector as a whole.

Trends in transportation energy use, 1970--1988: An international perspective

Energy Technology Data Exchange (ETDEWEB)

Schipper, L.; Steiner, R.; Meyers, S.

1992-05-01

Personal mobility and timely movement of goods have become increasingly important around the world, and energy use for transportation has grown rapidly as a consequence. Energy is used in transportation for two rather different activities: moving people, which we refer to as passenger travel, and moving freight. While freight transport is closely connected to economic activity, much of travel is conducted for personal reasons. In the OECD countries, travel accounts for around 70% of total transportation energy use. In contrast, freight transport accounts for the larger share in the Former East Bloc and the developing countries (LDCs). In our analysis, we focus on three elements that shape transportation energy use: activity, which we measure in passenger-km (p-km) or tonne-km (t-km), modal structure (the share of total activity accounted for by various modes), and modal energy intensities (energy use per p-km or t-km). The modal structure of travel and freight transport is important because there are often considerable differences in energy intensity among modes. The average 1988 average energy use per p-km of different travel modes in the United States (US), West Germany, and Japan are illustrated. With the exception of rail in the US, bus and rail travel had much lower intensity than automobile and air travel. What is perhaps surprising is that the intensity of air travel is only slightly higher than that of automobile travel. This reflects the much higher utilization of vehicle capacity in air travel and the large share of automobile travel that takes place in urban traffic (automobile energy intensity in long-distance driving is much lower than the average over types of driving).

Decarbonizing Sweden’s energy and transportation system by 2050

DEFF Research Database (Denmark)

Bramstoft, Rasmus; Skytte, Klaus

2017-01-01

Decarbonizing Sweden’s transportation sector is necessary to realize its long-term vision of eliminating net greenhouse gas (GHG) emissions from the energy system by 2050. Within this context, this study develops two scenarios for the transportation sector: one with high electrification (EVS......) and the other with high biofuel and biomethane utilization (BIOS). The energy system model STREAM is utilized to compute the socioeconomic system cost and simulate an integrated transportation, electricity, gas, fuel refinery, and heat system. The results show that electrifying a high share of Sweden’s road...... transportation yields the least systems cost. However, in the least-cost scenario (EVS), bioenergy resources account for 57% of the final energy use in the transportation sector. Further, a sensitivity analysis shows that the costs of different types of cars are the most sensitive parameters in the comparative...

Effect of microwave-assisted heating on chalcopyrite leaching of kinetics, interface temperature and surface energy

Directory of Open Access Journals (Sweden)

Tong Wen

Full Text Available The microwave-assisted leaching was a new approach to intensify the copper recovery from chalcopyrite by hydrometallurgy. In this work, the effect of microwave-assisted heating on chalcopyrite leaching of kinetics, interfacial reaction temperature and surface energy were investigated. The activation energy of chalcopyrite leaching was affected indistinctively by the microwave-assisted heating (39.1 kJ/mol compared with the conventional heating (43.9 kJ/mol. However, the boiling point of the leaching system increased through microwave-assisted heating. Because of the improved boiling point and the selective heating of microwave, the interfacial reaction temperature increased significantly, which gave rise to the increase of the leaching recovery of copper. Moreover, the surface energy of the chalcopyrite through microwave-assisted heating was also enhanced, which was beneficial to strengthen the leaching of chalcopyrite. Keywords: Microwave-assisted heating, Chalcopyrite, Leaching kinetics, Interface temperature, Surface energy

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

Science.gov (United States)

Tiwari, Vivek; Jonas, David M.

2018-02-01

purely electronic excitonic coupling model. Energy transfer can leave excess energy behind as vibration on the electronic ground state of the donor, allowing vibrational relaxation on the donor's ground electronic state to make energy transfer permanent by removing excess energy from the excited electronic state of the dimer.

Dimer formation enhances structural differences between amyloid β-protein (1-40 and (1-42: an explicit-solvent molecular dynamics study.

Directory of Open Access Journals (Sweden)

Bogdan Barz

Full Text Available Amyloid β-protein (Aβ is central to the pathology of Alzheimer's disease. A 5% difference in the primary structure of the two predominant alloforms, Aβ(1-40 and Aβ(1-42, results in distinct assembly pathways and toxicity properties. Discrete molecular dynamics (DMD studies of Aβ(1-40 and Aβ(1-42 assembly resulted in alloform-specific oligomer size distributions consistent with experimental findings. Here, a large ensemble of DMD-derived Aβ(1-40 and Aβ(1-42 monomers and dimers was subjected to fully atomistic molecular dynamics (MD simulations using the OPLS-AA force field combined with two water models, SPCE and TIP3P. The resulting all-atom conformations were slightly larger, less compact, had similar turn and lower β-strand propensities than those predicted by DMD. Fully atomistic Aβ(1-40 and Aβ(1-42 monomers populated qualitatively similar free energy landscapes. In contrast, the free energy landscape of Aβ(1-42 dimers indicated a larger conformational variability in comparison to that of Aβ(1-40 dimers. Aβ(1-42 dimers were characterized by an increased flexibility in the N-terminal region D1-R5 and a larger solvent exposure of charged amino acids relative to Aβ(1-40 dimers. Of the three positively charged amino acids, R5 was the most and K16 the least involved in salt bridge formation. This result was independent of the water model, alloform, and assembly state. Overall, salt bridge propensities increased upon dimer formation. An exception was the salt bridge propensity of K28, which decreased upon formation of Aβ(1-42 dimers and was significantly lower than in Aβ(1-40 dimers. The potential relevance of the three positively charged amino acids in mediating the Aβ oligomer toxicity is discussed in the light of available experimental data.

Mahler Measure, Eisenstein Series and Dimers

NARCIS (Netherlands)

Stienstra, J.

2007-01-01

This note reveals a mysterious link between the partition function of certain dimer models on 2-dimensional tori and the L-function of their spectral curves. It also relates the partition function in certain families of dimer models to Eisenstein series. http://www.arxiv.org/abs/math.NT/0502197

Super-pnicogen bonding in the radical anion of the fluorophosphine dimer

Science.gov (United States)

Setiawan, Dani; Cremer, Dieter

2016-10-01

The LUMO of the pnicogen-bonded fluoro-phosphine dimer has PP bonding character. Radical anion and dianion form relatively strong pnicogen bonds with some covalent character where however the dianion turns out to be a second order transition state. The binding energy of (FPH 2)2- is 30.4 kcal/mol (CCSD(T)/aug-cc-pVTZ; CASPT2(5,8): 30.7 kcal/mol) and the bond strength order measured with the local PP bond stretching force constant increases from 0.055 for the neutral dimer to 0.187 thus revealing that the stabilization of the radical anion is to a large extend a result of one-electron six-center delocalization. Pnicogen-bonded complexes have a stabilizing electron affinity.

Parametric sensitivity analysis for the helium dimers on a model potential

Directory of Open Access Journals (Sweden)

Nelson Henrique Teixeira Lemes

2012-01-01

Full Text Available Potential parameters sensitivity analysis for helium unlike molecules, HeNe, HeAr, HeKr and HeXe is the subject of this work. Number of bound states these rare gas dimers can support, for different angular momentum, will be presented and discussed. The variable phase method, together with the Levinson's theorem, is used to explore the quantum scattering process at very low collision energy using the Tang and Toennies potential. These diatomic dimers can support a bound state even for relative angular momentum equal to five, as in HeXe. Vibrational excited states, with zero angular momentum, are also possible for HeKr and HeXe. Results from sensitive analysis will give acceptable order of magnitude on potentials parameters.

Energy and exergy efficiencies in Turkish transportation sector, 1988-2004

International Nuclear Information System (INIS)

Ediger, Volkan S.; Camdali, Unal

2007-01-01

This study aims at examining energy and exergy efficiencies in Turkish transportation sector. Unlike the previous studies, historical data is used to investigate the development of efficiencies of 17 years period from 1988 to 2004. The energy consumption values in tons-of-oil equivalent for eight transport modes of four transportation subsectors of the Turkish transportation sector, including hard coal, lignite, oil, and electricity for railways, oil for seaways and airways, and oil and natural gas for highways, are used. The weighted mean energy and exergy efficiencies are calculated for each mode of transport by multiplying weighting factors with efficiency values of that mode. They are then summed up to calculate the weighted mean overall efficiencies for a particular year. Although the energy and exergy efficiencies in Turkish transport sector are slightly improved from 1988 to 2004, the historical pattern is cyclic. The energy efficieny is found to range from 22.16% (2002) to 22.62% (1998 and 2004) with a mean of 22.42±0.14% and exergy efficiency to range from 22.39% (2002) to 22.85% (1998 and 2004) with a mean of 22.65±0.15%. Overall energy and exergy efficiencies of the transport sector consist mostly of energy and exergy efficiencies of the highways subsector in percentages varying from 81.5% in 2004 to 91.7% in 2002. The rest of them are consisted of other subsectors such as railways, seaways, and airways. The overall efficiency patterns are basically controlled by the fuel consumption in airways in spite of this subsector's consisting only a small fraction of total. The major reasons for this are that airways efficiencies and the rate of change in fuel consumption in airways are greater than those of the others. This study shows that airway transportation should be increased to improve the energy and exergy efficiencies of the Turkish transport sectors. However, it should also be noted that no innovations and other advances in transport technologies are

Testing the transport energy-environmental Kuznets curve hypothesis in the EU27 countries

International Nuclear Information System (INIS)

Pablo-Romero, M.P.; Cruz, L.; Barata, E.

2017-01-01

Transport activities are essential for economic and social development. Nevertheless, the transport sector has also shown the fastest growth in energy consumption in the European Union and its contribution to increasing greenhouse gas emissions merits the thorough attention of academics and policy makers. In this paper we analyze the relationship of economic growth and transport activities with transport final energy consumption. Energy Kuznets curves are estimated for a panel data set covering the EU27 countries in the period 1995–2009 for total transport energy use, household transport energy use, and productive transport energy use (all three in absolute and per capita energy use terms). The productive transport energy use and gross value added relationship are further considered as per hour worked. Finally, the control variables of energy prices and differences in the economic structures are tested. Empirical results show that the elasticity of transport energy use with respect to gross value added in per capita terms decreases from a threshold for the three transport energy consumption variables, but the turning point of improved environmental quality is not reached in any instance. - Highlights: • Transport EKCs are estimated for the EU countries in the 1995–2009 period. • Total, household and production activity transport energy uses are analyzed. • Data support a concave shape, but the turning point is not reached. • Richer countries have more limited potential for energy efficiency policies. • EKCs elasticity values are considered to support policy interpretations.

Effects of Dimers on Cooperation in the Spatial Prisoner's Dilemma Game

International Nuclear Information System (INIS)

Li Haihong; Cheng Hongyan; Dai Qionglin; Ju Ping; Yang Junzhong; Zhang Mei

2011-01-01

We investigate the evolutionary prisoner's dilemma game in structured populations by introducing dimers, which are defined as that two players in each dimer always hold a same strategy. We find that influences of dimers on cooperation depend on the type of dimers and the population structure. For those dimers in which players interact with each other, the cooperation level increases with the number of dimers though the cooperation improvement level depends on the type of network structures. On the other hand, the dimers, in which there are not mutual interactions, will not do any good to the cooperation level in a single community, but interestingly, will improve the cooperation level in a population with two communities. We explore the relationship between dimers and self-interactions and find that the effects of dimers are similar to that of self-interactions. Also, we find that the dimers, which are established over two communities in a multi-community network, act as one type of interaction through which information between communities is communicated by the requirement that two players in a dimer hold a same strategy. (general)

Energy use for transport in 22 Nordic towns; Energibruk til transport i 22 nordiske byer

Energy Technology Data Exchange (ETDEWEB)

Naess, Petter; Larsen, Synnoeve Lyssand; Roee, Per Gunnar

1994-07-01

This report presents the methods used and the results obtained from an investigation of relationships between energy use for transport and the physical urban structure of 22 towns in Denmark, Iceland, Norway and Sweden. It is found that urban planning is very important for the inhabitants' average energy use for transport. High population density in the inner and central areas of a town tends to reduce the energy use. The composition of trades and the commuting frequency between the town and its surroundings affect the energy use to the same degree as does the urban planning. The energy data are based on the oil companies' information on the sales of gasoline and auto diesel oil from the filling stations in each town and on the public transport companies' information on the energy use of their vehicles. The energy data are combined with physical and socio economical characteristics of each town.

Influence of embodied energy in the energy efficiency of optical transport networks

DEFF Research Database (Denmark)

Mata, Javier; Ye, Yabin; Lopez, Jorge

2013-01-01

An energy model including both operational and embodied energy is proposed to evaluate the performance evolution of optical transport networks in a multi-period study up to 15 years. Significant improvements in energy efficiency per GHz and energy reductions can be achieved for flexi-grid OFDM-ba...

Urban form and energy use for transport. A Nordic experience

Energy Technology Data Exchange (ETDEWEB)

Naess, P

1995-02-10

The main research problem addressed in this thesis is the possible influence of several urban form variables on the amount of transportation, on the modal split between different means of transport, and on energy use for transportation. This problem is elucidated through five empirical investigations covering different geographic levels in a Nordic context, from individual employees and households to commuting regions. A main feature of the study is the combination of socioeconomic and urban form variables in empirical investigations, employing techniques of multivariate analysis. The investigations of residential areas and job sites have been based on travel surveys, while the investigations where the units of analysis are towns or regions have been based on fuel sales. The socioeconomic data have been collected from official statistics and from questionnaires. It is found that urban form variables exert important influences on transportation energy use. Urban density affects energy use for transportation. A central location of residences as well as workplaces is favourable with respect to energy conservation on an intra-urban scale, but not in a wider geographical context, where decentralization into several dense, relatively self-contained local communities distributed over the region is the most energy-saving pattern of regional development. Urban form characteristics favourable for minimizing transport energy requirements also seem favourable for energy conservation in buildings. 160 refs., 39 figs., 46 tabs.

Water dimers in the atmosphere III: equilibrium constant from a flexible potential.

Science.gov (United States)

Scribano, Yohann; Goldman, Nir; Saykally, R J; Leforestier, Claude

2006-04-27

We present new results for the water dimer equilibrium constant K(p)(T) in the range 190-390 K, using a flexible potential energy surface fitted to spectroscopical data. The increased numerical complexity due to explicit consideration of the monomer vibrations is handled via an adiabatic (6 + 6)d decoupling between intra- and intermolecular modes. The convergence of the canonical partition function of the dimer is ensured by computing all energy levels up to dissociation for total angular momentum values J = 0-5 and using an extrapolation scheme to higher values. The newly calculated values for K(p)(T) are in very good agreement with available experimental data at room temperature. At higher temperatures, an analysis of the convergence of the partition function reveals that quasi-bound states are likely to contribute to the equilibrium constant. Additional thermodynamical quantities (deltaG, deltaH, deltaS, and C(p)) have also been determined and fit to quadratic expressions a + bT + cT2.

Structural insights into the intertwined dimer of fyn SH2.

Science.gov (United States)

Huculeci, Radu; Garcia-Pino, Abel; Buts, Lieven; Lenaerts, Tom; van Nuland, Nico

2015-12-01

Src homology 2 domains are interaction modules dedicated to the recognition of phosphotyrosine sites incorporated in numerous proteins found in intracellular signaling pathways. Here we provide for the first time structural insight into the dimerization of Fyn SH2 both in solution and in crystalline conditions, providing novel crystal structures of both the dimer and peptide-bound structures of Fyn SH2. Using nuclear magnetic resonance chemical shift analysis, we show how the peptide is able to eradicate the dimerization, leading to monomeric SH2 in its bound state. Furthermore, we show that Fyn SH2's dimer form differs from other SH2 dimers reported earlier. Interestingly, the Fyn dimer can be used to construct a completed dimer model of Fyn without any steric clashes. Together these results extend our understanding of SH2 dimerization, giving structural details, on one hand, and suggesting a possible physiological relevance of such behavior, on the other hand. © 2015 The Protein Society.

Dimers in Piecewise Temperleyan Domains

Science.gov (United States)

Russkikh, Marianna

2018-03-01

We study the large-scale behavior of the height function in the dimer model on the square lattice. Richard Kenyon has shown that the fluctuations of the height function on Temperleyan discretizations of a planar domain converge in the scaling limit (as the mesh size tends to zero) to the Gaussian Free Field with Dirichlet boundary conditions. We extend Kenyon's result to a more general class of discretizations. Moreover, we introduce a new factorization of the coupling function of the double-dimer model into two discrete holomorphic functions, which are similar to discrete fermions defined in Smirnov (Proceedings of the international congress of mathematicians (ICM), Madrid, Spain, 2006; Ann Math (2) 172:1435-1467, 2010). For Temperleyan discretizations with appropriate boundary modifications, the results of Kenyon imply that the expectation of the double-dimer height function converges to a harmonic function in the scaling limit. We use the above factorization to extend this result to the class of all polygonal discretizations, that are not necessarily Temperleyan. Furthermore, we show that, quite surprisingly, the expectation of the double-dimer height function in the Temperleyan case is exactly discrete harmonic (for an appropriate choice of Laplacian) even before taking the scaling limit.

Analytic approach to auroral electron transport and energy degradation

International Nuclear Information System (INIS)

Stamnes, K.

1980-01-01

The interaction of a beam of auroral electrons with the atmosphere is described by the linear transport equation, encompassing discrete energy loss, multiple scattering, and secondary electrons. A solution to the transport equation provides the electron intensity as a function of altitude, pitch angle (with respect to the geomagnetic field) and energy. A multi-stream (discrete ordinate) approximation to the transport equation is developed. An analytic solution is obtained in this approximation. The computational scheme obtained by combining the present transport code with the energy degradation method of Swartz (1979) conserves energy identically. The theory provides a framework within which angular distributions can be easily calculated and interpreted. Thus, a detailed study of the angular distributions of 'non-absorbed' electrons (i.e., electrons that have lost just a small fraction of their incident energy) reveals a systematic variation with incident angle and energy, and with penetration depth. The present approach also gives simple yet accurate solutions in low order multi-stream approximations. The accuracy of the four-stream approximation is generally within a few per cent, whereas two-stream results for backscattered mean intensities and fluxes are accurate to within 10-15%. (author)

Quality of renewable energy utilization in transport in Sweden

Energy Technology Data Exchange (ETDEWEB)

Lampinen, Ari

2015-04-01

Renewable energy utilization in transportation (RES-T) is a long way behind its utilization in power (RES-E) and heat (RES-H) sectors. International and national environmental policies have recently given a lot of emphasis on this problem. For that reason information is sought on how to implement solutions both politically and technologically. As Sweden is a global leader in this area, it can provide valuable examples. In 2012 Sweden became the first country to reach the binding requirement of the European Union for at least 10 % share for renewable energy in transport energy consumption. But qualitative development has been even stronger than quantitative. Among the success stories behind qualitative progress, most noteworthy are those created by innovative municipal policies. By 2030 Sweden aims to achieve fossil fuel independent road transport system and by 2050 completely carbon neutral transport system in all modes of transport.

Decarbonizing Sweden’s energy and transportation system by 2050

Directory of Open Access Journals (Sweden)

Rasmus Bramstoft

2017-01-01

Full Text Available Decarbonizing Sweden’s transportation sector is necessary to realize its long-term vision of eliminating net greenhouse gas (GHG emissions from the energy system by 2050. Within this context, this study develops two scenarios for the transportation sector: one with high electrification (EVS and the other with high biofuel and biomethane utilization (BIOS. The energy system model STREAM is utilized to compute the socioeconomic system cost and simulate an integrated transportation, electricity, gas, fuel refinery, and heat system. The results show that electrifying a high share of Sweden’s road transportation yields the least systems cost. However, in the least-cost scenario (EVS, bioenergy resources account for 57% of the final energy use in the transportation sector. Further, a sensitivity analysis shows that the costs of different types of cars are the most sensitive parameters in the comparative analysis of the scenarios.

Dimer-based model for heptaspanning membrane receptors.

Science.gov (United States)

Franco, Rafael; Casadó, Vicent; Mallol, Josefa; Ferré, Sergi; Fuxe, Kjell; Cortés, Antonio; Ciruela, Francisco; Lluis, Carmen; Canela, Enric I

2005-07-01

The existence of intramembrane receptor-receptor interactions for heptaspanning membrane receptors is now fully accepted, but a model considering dimers as the basic unit that binds to two ligand molecules is lacking. Here, we propose a two-state-dimer model in which the ligand-induced conformational changes from one component of the dimer are communicated to the other. Our model predicts cooperativity in binding, which is relevant because the other current models fail to address this phenomenon satisfactorily. Our two-state-dimer model also predicts the variety of responses elicited by full or partial agonists, neutral antagonists and inverse agonists. This model can aid our understanding of the operation of heptaspanning receptors and receptor channels, and, potentially, be important for improving the treatment of cardiovascular, neurological and neuropsychyatric diseases.

Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations

Czech Academy of Sciences Publication Activity Database

Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

2002-01-01

Roč. 4, - (2002), s. 2119-2122 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : formic acid dimer * ab initio calculations * molecular dynamics simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.838, year: 2002

Vibrational cooling of spin-stretched dimer states by He buffer gas: quantum calculations for Li2(a 3Sigma(u)+) at ultralow energies.

Science.gov (United States)

Bovino, S; Bodo, E; Yurtsever, E; Gianturco, F A

2008-06-14

The interaction between the triplet state of the lithium dimer, (7)Li(2), with (4)He is obtained from accurate ab initio calculations where the vibrational dependence of the potential is newly computed. Vibrational quenching dynamics within a coupled-channel quantum treatment is carried out at ultralow energies, and large differences in efficiency as a function of the initial vibrational state of the targets are found as one compares the triplet results with those of the singlet state of the same target.

Wind turbines application for energy savings in Gas transportation system

OpenAIRE

Mingaleeva, Renata

2014-01-01

The Thesis shows the perspectives of involving renewable energy resources into the energy balance of Russia, namely the use of wind energy for the purpose of energy supply for the objects of the Russian Gas transportation system. The methodology of the wind energy technical potential calculation is designed and the wind energy technical potential assessment for onshore and offshore zones of Russia is presented. The analysis of Russian Gas transportation system in terms of energy consumption i...

Transportation energy in global cities: Sustainable transportation comes in from the cold?

International Nuclear Information System (INIS)

Newman, Peter; Kenworthy, Jeffery

2001-01-01

The energy, environmental and social benefits of sustainable transportation, i.e, public transit, biking and walking, have long been recognized but are now mainstream in global and local transportation policy debates. However, the economic value of sustainable transportation has always been seen as secondary, unless many external costs were included. The results of a new global study show that cities with significant sustainable transportation systems have reduced costs on road construction and maintenance; better operating cost recovery and fuel-efficiency; fewer road accidents and less air pollution. In overall terms, the percentage of city funds going to transportation is reduced. The data show that cities with the most roads have the highest transportation costs and the most rail-oriented cities have the lowest. Further, the most sprawling cities have the highest direct and indirect costs for transportation. Thus, strategies to contain sprawl, to reurbanize, to build new rail systems info car-dependent suburbs with focussed sub-centers, and to facilitate biking and walking, not only will improve energy efficiency but will reduce costs to the economy of a city. Strategies that build freeways and add to sprawl will do the opposite. Trends indicate that moves toward sustainable urban patterns are beginning. The need to operationalize sustainable transportation strategies in planning and engineering practice and in the politics of infrastructure funding remains a major challenge. Some cities are showing how this can be done. (author)

Energy and exergy utilization in transportation sector of Saudi Arabia

International Nuclear Information System (INIS)

Dincer, I.; Hussain, M.M.; Al-Zaharnah, I.

2004-01-01

In this paper we present an analysis of energy and exergy utilization in the transportation sector of Saudi Arabia by considering the sectoral energy and exergy flows for the years of 1990-2001. Energy and exergy analyses are conducted for its three subsectors, namely road, air and marine, and hence the energy and exergy efficiencies are obtained for comparison. Road subsector appears to be the most efficient one compared to air and marine subsectors. It is found that the energy efficiencies in air and marine subsectors are found to be equal to the corresponding exergy efficiencies due to the values of exergy grade function. A comparison of the overall energy and exergy efficiencies of Saudi Arabian transportation sector with the Turkish transportation sector is also presented for the year 1993 based on the data available. Although the sectoral coverage is not same for both countries, it is still useful to illustrate the situation on how subsectoral energy and exergy efficiencies vary over the years. Turkish transportation sector appears to be a bit more efficient for that particular year. It is believed that the present technique is practical and useful for analyzing sectoral energy and exergy utilization to determine how efficient energy and exergy are used in transportation sector. It is also be helpful to establish standards, based on exergy, to facilitate applications in industry and in other planning processes such as energy planning

Present and future energy consumption for passenger transportation in Germany

Energy Technology Data Exchange (ETDEWEB)

Kuhne, M.; Wolffram, U.

1981-01-01

Passenger transportation in Germany was investigated in order to determine real energy consumption. For typical passengers, energy consumption for overland travel and charter flights was studied. The energy needed for air traffic was compared with that for transportation overland (railway, car, bus), taking into account transportation to the airport or railway station. Transportation makes up about 17% of German primary energy consumption, i.e., road traffic 14%, railway traffic 1.6%, and air traffic 1%. Specific energy consumption (overland travel) of intercity trains, airplanes and cars is in the proportion 1.0 to 3.7 to 4.0 (1980) and is expected to be 1 to 2.4 to 3.1 by the year 2000. For holiday trips, specific energy consumption for bus, train, car and airplane travel is in the proportion 1.0 to 1.4 to 3.6 to 3.4 (1980) and is expected to be 1 to 1.4 to 2.5 to 2.9 by 2000. (ESA)

Modelling transport energy demand: A socio-technical approach

International Nuclear Information System (INIS)

Anable, Jillian; Brand, Christian; Tran, Martino; Eyre, Nick

2012-01-01

Despite an emerging consensus that societal energy consumption and related emissions are not only influenced by technical efficiency but also by lifestyles and socio-cultural factors, few attempts have been made to operationalise these insights in models of energy demand. This paper addresses that gap by presenting a scenario exercise using an integrated suite of sectoral and whole systems models to explore potential energy pathways in the UK transport sector. Techno-economic driven scenarios are contrasted with one in which social change is strongly influenced by concerns about energy use, the environment and well-being. The ‘what if’ Lifestyle scenario reveals a future in which distance travelled by car is reduced by 74% by 2050 and final energy demand from transport is halved compared to the reference case. Despite the more rapid uptake of electric vehicles and the larger share of electricity in final energy demand, it shows a future where electricity decarbonisation could be delayed. The paper illustrates the key trade-off between the more aggressive pursuit of purely technological fixes and demand reduction in the transport sector and concludes there are strong arguments for pursuing both demand and supply side solutions in the pursuit of emissions reduction and energy security.

Detection of cyclobutane thymine dimers in DNA of human cells with monoclonal antibodies raised against a thymine dimer-containing tetranucleotide

Energy Technology Data Exchange (ETDEWEB)

Roza, L; Wulp, K.J.M. van der; MacFarlane, S J; Lohman, P H.M.; Baan, R A

1988-11-01

A hybrid cell line (hybridoma) has been isolated after fusion between mouse-plasmacytoma cells and spleen cells from mice immunized with a thymine dimer-containing tetranucleotide coupled to a carrier protein. Monoclonal antibodies produced by this hybridoma were characterized by testing the effect of various inhibitors in a competitive enzyme-linked immunosorbent assay (ELISA). The antibodies have a high specificity for thymine dimers in single-stranded DNA or poly(dT), but do not bind UV-irradiated d(TpC)/sub 5/. Less binding is observed with short thymine dimer-containing sequences. In vitro treatment of UV-irradiated DNA with photoreactivating enzyme in the presence of light, or with Micrococcus luteus UV-endonuclease results in disappearance of antigenicity. Antibody-binding to DNA isolated from UV-irradiated human fibroblasts (at 254 nm) is linear with dose. Removal of thymine dimers in these cells during a post-irradiation incubation, as detected with the antibodies, is fast initially but the rate rapidly decreases (about 50% residual dimers at 20 h after 10 J/m/sup 2/). The induction of thymine dimers in human skin irradiated with low doses of UV-B, too, was demonstrated immunochemically, by ELISA as well as by quantitative immunofluorescence microscopy.

Taxes to influence energy use in road transportation in Australia

Directory of Open Access Journals (Sweden)

Pearce Prafula

2017-01-01

Full Text Available The desire to achieve a shift towards renewable energy will be difficult to achieve without a change in the energy use in road transportation in Australia. The transport sector in Australia is heavily reliant on oil and is responsible for contributing 18.1%, of Australia's annual greenhouse gas emissions. This paper examines the current Australian tax policy and its inability to make an impact on transport choices that would reduce energy use and emissions and promote alternative energy use. Some of the current taxes such as the luxury car tax can be singled out as a tax that has passed its “use-by” date. The paper explores how the Australian Government can use targeted taxation measures in order to encourage the purchase of low energy consumption and low-emission vehicles, reduce the number of registered cars on Australian roads and control the use of cars as a means of personal transportation. A comprehensive tax measure suggested in this paper is the luxury energy tax based on the premise that energy use in transportation is a luxury and should be taxed appropriately in order to curb its use and bring about a behaviour change in the choice and usage of motor vehicles.

Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA

Science.gov (United States)

Kringle, Loni; Sawaya, Nicolas P. D.; Widom, Julia; Adams, Carson; Raymer, Michael G.; Aspuru-Guzik, Alán; Marcus, Andrew H.

2018-02-01

Understanding the properties of electronically interacting molecular chromophores, which involve internally coupled electronic-vibrational motions, is important to the spectroscopy of many biologically relevant systems. Here we apply linear absorption, circular dichroism, and two-dimensional fluorescence spectroscopy to study the polarized collective excitations of excitonically coupled cyanine dimers (Cy3)2 that are rigidly positioned within the opposing sugar-phosphate backbones of the double-stranded region of a double-stranded (ds)-single-stranded (ss) DNA fork construct. We show that the exciton-coupling strength of the (Cy3)2-DNA construct can be systematically varied with temperature below the ds-ss DNA denaturation transition. We interpret spectroscopic measurements in terms of the Holstein vibronic dimer model, from which we obtain information about the local conformation of the (Cy3)2 dimer, as well as the degree of static disorder experienced by the Cy3 monomer and the (Cy3)2 dimer probe locally within their respective DNA duplex environments. The properties of the (Cy3)2-DNA construct we determine suggest that it may be employed as a useful model system to test fundamental concepts of protein-DNA interactions and the role of electronic-vibrational coherence in electronic energy migration within exciton-coupled bio-molecular arrays.

Adsorption of dimeric surfactants in lamellar silicates

Energy Technology Data Exchange (ETDEWEB)

Balcerzak, Mateusz; Pietralik, Zuzanna [Department of Macromolecular Physics, Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland); Domka, Ludwik [Department of Metalorganic Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań (Poland); Skrzypczak, Andrzej [Institute of Chemical Technology, Poznań University of Technology, Berdychowo 4, 60-965 Poznań (Poland); Kozak, Maciej, E-mail: mkozak@amu.edu.pl [Department of Macromolecular Physics, Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland)

2015-12-01

Highlights: • The intercalation of dimeric surfactants changed the morphology of MMT samples. • XRD indicated structures formed by surfactant molecules in interlayer space. • The four-step thermal decomposition of dimeric surfactant, confirms intercalation. - Abstract: The adsorption of different types of cationic surfactants in lamellar silicates changes their surface character from hydrophilic to hydrophobic. This study was undertaken to obtain lamellar silicates modified by a series of novel dimeric (gemini) surfactants of different length alkyl chains and to characterise these organophilised materials. Synthetic sodium montmorillonite SOMASIF® ME 100 (M) and enriched bentonite of natural origin (Nanoclay – hydrophilic bentonite®) were organophilised with dimeric (gemini) surfactants (1,1′-(1,4-butanediyl)bis(alkoxymethyl)imidazolium dichlorides). As a result of surfactant molecule adsorption in interlamellar space, the d-spacing (d{sub 001}) increased from 0.97 nm (for the anhydrous structure) to 2.04 nm. A Fourier transform infrared spectroscopy (FTIR) analysis of the modified systems reveals bands assigned to the stretching vibrations of the CH{sub 2} and CH{sub 3} groups and the scissoring vibrations of the NH group from the structure of the dimeric surfactants. Thermogravimetric (TG) and derivative thermogravimetric (DTG) studies imply a four-stage process of surfactant decomposition. Scanning electron microscopy (SEM) images provide information on the influence of dimeric surfactant intercalation into the silicate structures. Particles of the modified systems show a tendency toward the formation of irregularly shaped agglomerates.

IFPEN Transports Energy Carnot Institute. Annual report 2016. Innovating mobility

International Nuclear Information System (INIS)

2017-01-01

Under the authority of IFP Energies nouvelles, the IFPEN Transports Energie Carnot Institute develops efficient, clean and sustainable technological innovations in the fields of power-train and propulsion systems, energy sectors and industrial thermal processes with CO_2 capture. IFPEN Transports Energie Carnot Institute is a R and D center serving industry, leader in the fields of transport and energy: - Innovative solutions to address technological challenges and market needs (high-efficiency, low-emission power-trains, power-train electrification, energy optimization and onboard control, alternative fuels with low CO_2 emissions, energy generation based on chemical looping combustion); - High-performance experimental resources and digital tools resulting in innovations with reduced costs and development times; - A proactive industrial protection policy; - Support for industrial sectors, covering a very broad range of technological readiness levels; - Transfer of R and D results via joint product development with licensing out operations, strategic partnerships and collaborative research agreements; - An innovation support policy, aimed particularly at micro-companies, SMEs and intermediate-sized companies. IFPEN Transports Energie Carnot Institute has close ties with industry: from micro-companies, SMEs and intermediate-sized companies to major industrial groups; A strong commitment within competitiveness clusters (Mov'eo, LUTB, Systematic, Astech, etc.); A leadership of the automobile sector and the Transport Alliance within the Carnot Institutes; A synergy with networks of academic partners and R and D laboratories with an international influence

Worldwide transportation/energy demand, 1975-2000. Revised Variflex model projections

Energy Technology Data Exchange (ETDEWEB)

Ayres, R.U.; Ayres, L.W.

1980-03-01

The salient features of the transportation-energy relationships that characterize the world of 1975 are reviewed, and worldwide (34 countries) long-range transportation demand by mode to the year 2000 is reviewed. A worldwide model is used to estimate future energy demand for transportation. Projections made by the forecasting model indicate that in the year 2000, every region will be more dependent on petroleum for the transportation sector than it was in 1975. This report is intended to highlight certain trends and to suggest areas for further investigation. Forecast methodology and model output are described in detail in the appendices. The report is one of a series addressing transportation energy consumption; it supplants and replaces an earlier version published in October 1978 (ORNL/Sub-78/13536/1).

Energy scenarios for European passenger transport in the year 2030

Energy Technology Data Exchange (ETDEWEB)

Rienstra, S.A.; Nijkamp, P. [Systems and Control Group, Faculty of Mechanical and Marine Engineering, Delft University of Technology, Delft (Netherlands)] Smokers, R.T.M. [ECN Policy Studies, Petten (Netherlands)

1995-11-01

In this paper four energy scenarios for West-European passenger transport are developed. To start with, the present transport system as a baseline case is described and analysed. Next, for each scenario it is outlined how the passenger transport system may look like in terms of the use of various existing and future transport technologies and the corresponding modal split. Based on this information, expected energy consumption features of the various transport modes are described, data on the present fuel supply and electricity generation system are provided, and estimations of the future energy system are given. Then, the energy consumption and CO2 emissions associated with the future passenger transport systems are calculated and these impacts are compared with the current system. The conclusion is that a large-scale reduction of CO2 emissions is possible in several ways, but that each option will cause many problems because drastic policy measures will have to be introduced, which may affect economic growth and the lifestyles of individuals. 4 figs., 11 tabs., 22 refs.

D-dimer Test

Science.gov (United States)

... 1997). Taber's Cyclopedic Medical Dictionary. F.A. Davis Company, Philadelphia, PA [18th Edition]. Pagana, Kathleen D. & Pagana, ... www.itxm.org . Titus, K. (2003 January). Identity crisis persists: which D-dimer? CAP Today , In the ...

Atomic resolution structure of the E. coli YajR transporter YAM domain

Energy Technology Data Exchange (ETDEWEB)

Jiang, Daohua [National Laboratory of Macromolecules, National Center of Protein Science-Beijing, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Beijing 100101 (China); School of Life Science and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Zhao, Yan [National Laboratory of Macromolecules, National Center of Protein Science-Beijing, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Beijing 100101 (China); School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Fan, Junping; Liu, Xuehui; Wu, Yan; Feng, Wei [National Laboratory of Macromolecules, National Center of Protein Science-Beijing, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Beijing 100101 (China); Zhang, Xuejun C., E-mail: zhangc@ibp.ac.cn [National Laboratory of Macromolecules, National Center of Protein Science-Beijing, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Beijing 100101 (China)

2014-07-25

Highlights: • We report the crystal structure of the YAM domain of YajR transporter at 1.07 Å. • The YAM dimerization is related to the halogen-dependent high thermal stability. • A belt of poly-pentagonal water molecules was observed in the dimer interface. - Abstract: YajR is an Escherichia coli transporter that belongs to the major facilitator superfamily. Unlike most MFS transporters, YajR contains a carboxyl terminal, cytosolic domain of 67 amino acid residues termed YAM domain. Although it is speculated that the function of this small soluble domain is to regulate the conformational change of the 12-helix transmembrane domain, its precise regulatory role remains unclear. Here, we report the crystal structure of the YAM domain at 1.07-Å resolution, along with its structure determined using nuclear magnetic resonance. Detailed analysis of the high resolution structure revealed a symmetrical dimer in which a belt of well-ordered poly-pentagonal water molecules is embedded. A mutagenesis experiment and a thermal stability assay were used to analyze the putative role of this dimerization in response to changes in halogen concentration.

High-Energy Beam Transport in the Hanford FMIT Linear Accelerator

International Nuclear Information System (INIS)

Melson, K.E.; Potter, R.C.; Liska, D.J.; Giles, P.M.; Wilson, M.T.; Cole, T.R.; Caldwell, C.J. Jr.

1979-01-01

The High-Energy Beam Transport (HEBT) for the Hanford Fusion Materials Irradiation Test (FMIT) Facility's Linear Accelerator must transport a large emittance, high-current, high-power continuous duty deuteron beam with a large energy spread. Both periodic and nonperiodic systems have been designed to transport and shape the beam as required by the liquid lithium target. An energy spreader system distributes the Bragg Peak within the lithium. A beam spreader and a beam stop have been provided for tune-up purposes. Characterizing the beam will require extensions of beam diagnostics techniques and non-interceptive sensors. Provisions are being made in the facility for suspending the transport system from overhead supports

National Weatherization Assistance Program Impact Evaluation: Energy Impacts for Small Multifamily Buildings

Energy Technology Data Exchange (ETDEWEB)

Blasnik, Michael [Blasnik & Associates, Roslindale, MA (United States); Dalhoff, Greg [Dalhoff & Associates, Verona, WI (United States); Carroll, David [APPRISE, Inc., Princeton, NJ (United States); ucar, Ferit [APPRISE, Inc., Princeton, NJ (United States)

2014-09-01

This report estimates energy savings, energy cost savings, and cost effectiveness attributable to weatherizing small multifamily buildings under the auspices of the Department of Energy's Weatherization Assistance Program during Program Year 2008.

Road transport-related energy consumption: Analysis of driving factors in Tunisia

International Nuclear Information System (INIS)

Mraihi, Rafaa; Abdallah, Khaled ben; Abid, Mehdi

2013-01-01

The rapid growth of urban population and the development of road infrastructures in Tunisian cities have brought about many environmental and economic problems, including the rise scored in energy consumption and the increase in the quantity of gas emissions arising from road transport. Despite the critical nature of such problems, no policies have yet been adopted to improve energy efficiency in the transport sector. This paper aims to determine driving factors of energy consumption change for the road mode. It uses decomposition analysis to discuss the effects of economic, demographic and urban factors on the evolution of transport energy consumption. The main result highlighted in the present work is that vehicle fuel intensity, vehicle intensity, GDP per capita, urbanized kilometers and national road network are found to be the main drivers of energy consumption change in the road transport sector during 1990–2006 period. Consequently, several strategies can be elaborated to reduce road transport energy. Economic, fiscal and regulatory instruments can be applied in order to make road transport more sustainable. -- Highlights: •We are interested in determining driving factors of transport energy consumption growth in Tunisia. •We use decomposition analysis approach. •Vehicle fuel and road vehicle intensities are found to be principal factors. •Motorization and urbanization are also found to be responsible

Molecular mechanics calculations on cobalt phthalocyanine dimers

NARCIS (Netherlands)

Heuts, J.P.A.; Schipper, E.T.W.M.; Piet, P.; German, A.L.

1995-01-01

In order to obtain insight into the structure of cobalt phthalocyanine dimers, molecular mechanics calculations were performed on dimeric cobalt phthalocyanine species. Molecular mechanics calculations are first presented on monomeric cobalt(II) phthalocyanine. Using the Tripos force field for the

Direct measurement of superdiffusive energy transport in disordered granular chains.

Science.gov (United States)

Kim, Eunho; Martínez, Alejandro J; Phenisee, Sean E; Kevrekidis, P G; Porter, Mason A; Yang, Jinkyu

2018-02-13

Energy transport properties in heterogeneous materials have attracted scientific interest for more than half of a century, and they continue to offer fundamental and rich questions. One of the outstanding challenges is to extend Anderson theory for uncorrelated and fully disordered lattices in condensed-matter systems to physical settings in which additional effects compete with disorder. Here we present the first systematic experimental study of energy transport and localization properties in simultaneously disordered and nonlinear granular crystals. In line with prior theoretical studies, we observe in our experiments that disorder and nonlinearity-which individually favor energy localization-can effectively cancel each other out, resulting in the destruction of wave localization. We also show that the combined effect of disorder and nonlinearity can enable manipulation of energy transport speed in granular crystals. Specifically, we experimentally demonstrate superdiffusive transport. Furthermore, our numerical computations suggest that subdiffusive transport should be attainable by controlling the strength of the system's external precompression force.

Plasma thermal energy transport: theory and experiments

International Nuclear Information System (INIS)

Coppi, B.

Experiments on the transport across the magnetic field of electron thermal energy are reviewed (Alcator, Frascati Torus). In order to explain the experimental results, a transport model is described that reconfirmed the need to have an expression for the local diffusion coefficient with a negative exponent of the electron temperature

Current status of high energy nucleon-meson transport code

Energy Technology Data Exchange (ETDEWEB)

Takada, Hiroshi; Sasa, Toshinobu [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1998-03-01

Current status of design code of accelerator (NMTC/JAERI code), outline of physical model and evaluation of accuracy of code were reported. To evaluate the nuclear performance of accelerator and strong spallation neutron origin, the nuclear reaction between high energy proton and target nuclide and behaviors of various produced particles are necessary. The nuclear design of spallation neutron system used a calculation code system connected the high energy nucleon{center_dot}meson transport code and the neutron{center_dot}photon transport code. NMTC/JAERI is described by the particle evaporation process under consideration of competition reaction of intranuclear cascade and fission process. Particle transport calculation was carried out for proton, neutron, {pi}- and {mu}-meson. To verify and improve accuracy of high energy nucleon-meson transport code, data of spallation and spallation neutron fragment by the integral experiment were collected. (S.Y.)

High energy particle transport code NMTC/JAM

International Nuclear Information System (INIS)

Niita, Koji; Meigo, Shin-ichiro; Takada, Hiroshi; Ikeda, Yujiro

2001-03-01

We have developed a high energy particle transport code NMTC/JAM, which is an upgraded version of NMTC/JAERI97. The applicable energy range of NMTC/JAM is extended in principle up to 200 GeV for nucleons and mesons by introducing the high energy nuclear reaction code JAM for the intra-nuclear cascade part. For the evaporation and fission process, we have also implemented a new model, GEM, by which the light nucleus production from the excited residual nucleus can be described. According to the extension of the applicable energy, we have upgraded the nucleon-nucleus non-elastic, elastic and differential elastic cross section data by employing new systematics. In addition, the particle transport in a magnetic field has been implemented for the beam transport calculations. In this upgrade, some new tally functions are added and the format of input of data has been improved very much in a user friendly manner. Due to the implementation of these new calculation functions and utilities, consequently, NMTC/JAM enables us to carry out reliable neutronics study of a large scale target system with complex geometry more accurately and easily than before. This report serves as a user manual of the code. (author)

Structural model and excitonic properties of the dimeric RC-LH1-PufX complex from Rhodobacter sphaeroides

International Nuclear Information System (INIS)

Sener, Melih; Hsin, Jen; Trabuco, Leonardo G.; Villa, Elizabeth; Qian, Pu; Hunter, C. Neil; Schulten, Klaus

2009-01-01

The light-harvesting apparatus of the purple bacterial photosynthetic unit consists of a pool of peripheral light-harvesting complexes that transfer excitation energy to a reaction center (RC) via the surrounding pigment-protein complex LH1. Recent electron microscopy and atomic force microscopy studies have revealed that RC-LH1 units of Rhodobacter (Rba.) sphaeroides form membrane-bending dimeric complexes together with the polypeptide PufX. We present a structural model for these RC-LH1-PufX dimeric complexes constructed using the molecular dynamics flexible fitting method based on an EM density map. The arrangement of the LH1 BChls displays a distortion near the proposed location of the PufX polypeptide. The resulting atomic model for BChl arrays is used to compute the excitonic properties of the dimeric RC-LH1 complex. A comparison is presented between the structural and excitonic features of the S-shaped dimeric BChl array of Rba. sphaeroides and the circular BChl arrangement found in other purple bacteria

Risoe energy report 5. Renewable energy for power and transport

Energy Technology Data Exchange (ETDEWEB)

Larsen, Hans; Soenderberg Petersen, L. (eds.)

2006-11-15

The global energy policy scene today is dominated by three concerns, namely security of supply, climate change and energy for development and poverty alleviation. This is the starting point for Risoe Energy Report 5 that addresses status and trends in renewable energy, and gives an overview of global driving forces for transformation of the energy systems in the light of security of supply, climate change and economic growth. More specifically status and trends in renewable energy technologies, for broader applications in off grid power production (and heat) will be discussed. Furthermore the report will address wider introduction of renewable energy in the transport sector, for example renewable based fuels, hybrid vehicles, electric vehicles and fuel cell driven vehicles. (au)

Risoe energy report 5. Renewable energy for power and transport

International Nuclear Information System (INIS)

Larsen, Hans; Soenderberg Petersen, L.

2006-11-01

The global energy policy scene today is dominated by three concerns, namely security of supply, climate change and energy for development and poverty alleviation. This is the starting point for Risoe Energy Report 5 that addresses status and trends in renewable energy, and gives an overview of global driving forces for transformation of the energy systems in the light of security of supply, climate change and economic growth. More specifically status and trends in renewable energy technologies, for broader applications in off grid power production (and heat) will be discussed. Furthermore the report will address wider introduction of renewable energy in the transport sector, for example renewable based fuels, hybrid vehicles, electric vehicles and fuel cell driven vehicles. (au)

Gyrokinetic theory for particle and energy transport in fusion plasmas

Science.gov (United States)

Falessi, Matteo Valerio; Zonca, Fulvio

2018-03-01

A set of equations is derived describing the macroscopic transport of particles and energy in a thermonuclear plasma on the energy confinement time. The equations thus derived allow studying collisional and turbulent transport self-consistently, retaining the effect of magnetic field geometry without postulating any scale separation between the reference state and fluctuations. Previously, assuming scale separation, transport equations have been derived from kinetic equations by means of multiple-scale perturbation analysis and spatio-temporal averaging. In this work, the evolution equations for the moments of the distribution function are obtained following the standard approach; meanwhile, gyrokinetic theory has been used to explicitly express the fluctuation induced fluxes. In this way, equations for the transport of particles and energy up to the transport time scale can be derived using standard first order gyrokinetics.

Revealing the Dimeric Crystal and Solution Structure of β-Lactoglobulin at pH 4 and Its pH and Salt Dependent Monomer–Dimer Equilibrium

DEFF Research Database (Denmark)

Khan, Sanaullah; Ipsen, Richard; Almdal, Kristoffer

2018-01-01

The dimeric structure of bovine β-lactoglobulin A (BLGA) at pH 4.0 was solved to 2.0 Å resolution. Fitting the BLGA pH 4.0 structure to SAXS data at low ionic strength (goodness of fit R-factor = 3.6%) verified the dimeric state in solution. Analysis of the monomer–dimer equilibrium at varying pH...... and ionic strength by SAXS and scattering modeling showed that BLGA is dimeric at pH 3.0 and 4.0, shifting toward a monomer at pH 2.2, 2.6, and 7.0 yielding monomer/dimer ratios of 80/20%, 50/50%, and 25/75%, respectively. BLGA remained a dimer at pH 3.0 and 4.0 in 50–150 mM NaCl, whereas the electrostatic...... shielding raised the dimer content at pH 2.2, 2.6, and 7.0, i.e., below and above the pI. Overall, the findings provide new insights into the molecular characteristics of BLGA relevant for dairy product formulations and for various biotechnological and pharmaceutical applications....

Transition strategy of the transportation energy and powertrain in China

International Nuclear Information System (INIS)

Wang Hewu; Ouyang Minggao

2007-01-01

The problems of the transportation energy and environment are the major challenges faced globally in the 21st century and are especially serious for China. The future 20 years is the strategic opportunity period of the transition of the transportation energy and powertrain system for China. The greatest characteristics of hydrogen economy lie in its diversity of the primary energy source, the unification of energy carrier and the greening of energy transformation. Development of hydrogen energy transportation powertrain system is suitable for China from the views of the situation of Chinese resources and energy sources, the urban and rural layouts, the superiority of later development and the successful practices of clean cars and electric vehicle development projects. The transition of the transportation energy powertrain system includes three parts: the transition of the energy structure, the transition of the powertrain system and the transition of the fuel infrastructure. The technical pathways of energy powertrain system transition includes expending the use of gaseous fuel to prompt the multiform of the transportation energy and to prepare for the transition of the infrastructure simultaneously, developing and promoting the hybrid technology to solve the current energy and environment problems and to prepare for the transition of powertrain system, and focusing on the research and development and demonstration of fuel cell vehicles and the hydrogen energy technology to prompt the earlier formation of the market of fuel cell vehicles. The goal in the near and medium term of transition is to reduce the fuel consumption by 100 million ton in 2020 by substituting and saving, and the long-term goal is to setup the infrastructure of hydrogen and fuel cell vehicle as the main one replacing the petroleum internal combustion engine vehicle. In order to realize the strategic goals of the transition, the four-phases strategic periods and research and development

Long distance bioenergy logistics. An assessment of costs and energy consumption for various biomass energy transport chains

International Nuclear Information System (INIS)

Suurs, R.

2002-01-01

In order to create the possibility of obtaining an insight in the key factors of the title system, a model has been developed, taking into account different production systems, pretreatment operations and transport options. Various transport chains were constructed, which were subjected to a sensitivity analysis with respect to factors like transport distance, fuel prices and equipment operation times. Scenarios are analysed for Latin-America and Europe for which the distinguishing parameters were assumed to be the transport distances and biomass prices. For both regions the analysis concerns a situation where ship transports are applied for a coastal and for an inland biomass supply. For European biomass a train transport was considered as well. In order to explore possibilities for improvement, the effects of these variables on costs and energy consumption within a chain, were assessed. Delivered biomass can be converted to power or methanol. Model results are as follows: Total costs for European bioenergy range from 11.2-21.2 euro/GJ MeOH for methanol and 17.4-28.0 euro/GJ e for electricity. For Latin-America, costs ranges are 11.3-21.8 euro/GJ MeOH for methanol and 17.4-28.7 euro/GJ e for electricity. The lower end of these ranges is represented by transport chains that are characterised by the use of high density energy carriers such as logs, pellets or liquid fuels (these are the most attractive for all scenarios considered). The transport of chips should be avoided categorically due to their low density and high production costs. Transport chains based on the early production of liquid energy carriers such as methanol or pyrolysis oil seem to be promising alternatives as well. With respect to energy consumption, the transport of chips is highly unfavourable for the same reasons as stated above. The use of pelletizing operations implies a high energy input, however due to energy savings as a result of more efficient transport operations, this energy loss is

Energy and sustainable urban transport development in China: Challenges and solutions

International Nuclear Information System (INIS)

Zhang, Xilang; Hu, Xiaojun

2002-01-01

This paper presents an overview of urban road transport development and challenges in energy consumption in China. It relates sustainable urban road transport development with energy consumption and environmental management. It analyzes the main challenges related to urban road transport development: energy security, low efficiency in energy utilization, and unsustainable environmental management. It also discusses necessary technological and policy initiatives to deal with these challenges: e.g., promoting the development and dissemination of cleaner vehicle technologies, substitution of LPG, CNG, LNG and bio fuels for gasoline and diesel, strengthening regulations on vehicle emissions, expediting public transport development, and the effective management of the soaring private cars. (author)

Energy and sustainable urban transport development in China: Challenges and solutions

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xilang; Hu, Xiaojun

2002-07-01

This paper presents an overview of urban road transport development and challenges in energy consumption in China. It relates sustainable urban road transport development with energy consumption and environmental management. It analyzes the main challenges related to urban road transport development: energy security, low efficiency in energy utilization, and unsustainable environmental management. It also discusses necessary technological and policy initiatives to deal with these challenges: e.g., promoting the development and dissemination of cleaner vehicle technologies, substitution of LPG, CNG, LNG and bio fuels for gasoline and diesel, strengthening regulations on vehicle emissions, expediting public transport development, and the effective management of the soaring private cars. (author)

International comparisons of energy and environmental efficiency in the road transport sector

International Nuclear Information System (INIS)

Ben Abdallah, Khaled; Belloumi, Mounir; De Wolf, Daniel

2015-01-01

The present work provides an international comparison of the energy intensity and the carbon dioxide intensity in road transport for a group of 90 countries over the period 1980–2012. This paper attempts to perform a comparative analysis to find the most appropriate mapping of the energy performance in road transport taking into account the three dimensions of sustainable energy development, namely road transport-related energy consumption, economic growth and carbon dioxide emissions. An important result of the study is the inverse relationship between energy efficiency and environmental efficiency. Through the calculated Theil coefficient, our empirical findings highlight the existence of spatial and temporal disparities between countries. In 2012, Tunisia occupies the 48th and the 38th rank respectively in terms of energy and environmental efficiency. Based on a general index of energy performance in the road transport sector, it is deemed to have a medium–high energy performance by occupying the 34th rank. The study shows the importance of enhancing a number of policies for the road transport system through the joint improvement of the fuel price policy, of the road infrastructure policy and of the fuel-efficient road vehicles policy, in order to maintain sustainable energy road transport. - Highlights: • The paper presents an international comparative analysis of the energy performance. • The road transport is analyzed for a group of 90 countries over the period 1980–2012. • There is no convergence between energy and environmental efficiencies. • Tunisia has a medium-high energy performance by occupying the 34th rank in 2012. • The findings show the importance of enhancing some policies for the road transport.

Determination of the Tetramer-Dimer Equilibrium Constant of Rabbit ...

African Journals Online (AJOL)

Hemoglobin is a tetrameric protein which is able to dissociate into dimers. The dimers can in turn dissociate into tetramers. It has been found that dimers are more reactive than tetramers. The difference in the reactivity of these two species has been used to determine the tetramerdimer dissociation constant of various ...

A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions

Science.gov (United States)

Solimannejad, Mohammad; Massahi, Shokofeh; Alkorta, Ibon

2009-07-01

Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH⋯N and NH⋯O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol -1 and 12-19 kJ mol -1, respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm -1 is predicted for dimers and trimers, respectively.

Study of plasmonics in hybrids made from a quantum emitter and double metallic nanoshell dimer

Science.gov (United States)

Guo, Jiaohan; Black, Kevin; Hu, Jiawen; Singh, Mahi

2018-05-01

We developed a theory for the fluorescence (FL) for quantum emitter and double metallic nanoshell dimer hybrids using the density matrix method. The dimer is made from two identical double metallic nanoshells, which are made of a dielectric core, a gold metallic shell and a dielectric spacer layer. The quantum emitters are deposited on the surface of the spacer layers of the dimers due to the electrostatic absorptions. We consider that dimer hybrids are surrounded by biological cells. This can be achieved by injecting them into human or animal cells. The surface plasmon polaritons (SPP) are calculated for the dimer using Maxwell’s equations in the static wave approximation. The calculated SPP energy agrees with experimental data from Zhai et al (2017 Plasmonics 12 263) for the dimer made from a silica core, a gold metallic nanoshell and a silica spacer layer. We have also obtained an analytical expression of the FL using the density matrix method. We compare our theory with FL experimental data from Zhai et al (2017 Plasmonics 12 263) where the FL spectrum was measured by varying the thickness of the spacer layer from 9 nm to 40 nm. A good agreement between theory and experiment is found. We have shown that the enhancement of the FL increases as the thickness of the spacer layer decreases. We have also found that the enhancement of the FL increases as the distance between the double metallic nanoshells in the dimer decreases. These are interesting findings which are consistent with the experiments of Zhai et al (2017 Plasmonics 12 263) and can be used to control the FL enhancement in the FL-based biomedical imaging and cancer treatment. These interesting findings may also be useful in the fabrication of nanosensors and nanoswitches for applications in medicine.

Building Partnerships to Cut Petroleum Use in Transportation

Energy Technology Data Exchange (ETDEWEB)

None

2014-02-26

The U.S. Department of Energy's Clean Cities initiative advances the nation's economic, environmental, and energy security by supporting local actions to cut petroleum use in transportation. Clean Cities accomplishes this work through the activities of nearly 100 local coalitions. These coalitions provide resources and technical assistance in the deployment of alternative and renewable fuels, idle-reduction measures, fuel economy improvements, and new transportation technologies as they emerge.

Effects of energy constraints on transportation systems. [Twenty-six papers

Energy Technology Data Exchange (ETDEWEB)

Mittal, R. K. [ed.

1977-12-01

Twenty-six papers are presented on a variety of topics including: energy and transportaton facts and figures; long-range planning under energy constraints; technology assessment of alternative fuels; energy efficiency of intercity passenger and freight movement; energy efficiency of intracity passenger movement; federal role; electrification of railroads; energy impact of the electric car in an urban enviroment; research needs and projects in progress--federal viewpoint; research needs in transportation energy conservation--data needs; and energy intensity of various transportation modes--an overview. A separate abstract was prepared for each of the papers for inclusion in Energy Research Abstracts (ERA) and in Energy Abstracts for Policy Analysis (EAPA).

The polar 2e/12c bond in phenalenyl-azaphenalenyl hetero-dimers: Stronger stacking interaction and fascinating interlayer charge transfer

Energy Technology Data Exchange (ETDEWEB)

Zhong, Rong-Lin; Li, Zhi-Ru, E-mail: hlxu@nenu.edu.cn, E-mail: lzr@jlu.edu.cn [Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (China); Xu, Hong-Liang, E-mail: hlxu@nenu.edu.cn, E-mail: lzr@jlu.edu.cn [Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024 (China)

2016-08-07

An increasing number of chemists have focused on the two-electron/multicenter bond (2e/mc) that was first introduced to interpret the bonding mechanism of radical dimers. Herein, we report the polar two-electron/twelve center (2e/12c) bonding character in a series of phenalenyl-azaphenalenyl radical hetero-dimers. Interestingly, the bonding energy of weaker polar hetero-dimer (P-TAP) is dominated by the overlap of the two different singly occupied molecular orbital of radicals, while that of stronger polar hetero-dimer (P-HAP) is dominated by the electrostatic attraction. Results show that the difference between the electronegativity of the monomers plays a prominent role in the essential attribution of the polar 2e/12c bond. Correspondingly, a stronger stacking interaction in the hetero-dimer could be effectively achieved by increasing the difference of nitrogen atoms number between the monomers. It is worthy of note that an interesting interlayer charge transfer character is induced in the polar hetero-dimers, which is dependent on the difference between the electronegativity of the monomers. It is our expectation that the new knowledge about the bonding nature of radical hetero-dimers might provide important information for designing radical based functional materials with various applications.

The Factors Influencing Transport Energy Consumption in Urban Areas: a Review

Directory of Open Access Journals (Sweden)

Rocco Papa

2014-05-01

Full Text Available Transport energy consumption accounts for about one third of total energy consumption in EU. Despite significant advances in transport technology and fuel formulation, transport energy consumption has increased in most EU countries over the last three decades. This increase in consumption occurred as a result of factors such as higher car ownership, a growth in automobile use and an increase in vehicle distances traveled. As travel and land-use are a function of one another, it is often hypothesized that changing urban structure can result in changes in energy consumption. Understanding how different land use characteristics may influence travel behaviour and the corresponding energy consumption is crucial for planners and policy makers in order to develop strategic actions to shrink the environmental footprint of the urban transportation sector. The aim of this article is to review the current literature on the connections between land use, travel behavior and energy consumption. In particular, this paper seeks to identify the determinants of transport energy consumption in urban areas by reviewing evidence from empirical studies. To this aim, nine characteristics of land use are presented and their effects on both travel behaviour and energy use are discussed Our review shown that, in contrast to the focus on the effect of the built environment on travel, only few researchers have empirically investigated the linkage between the built environment and transportation energy use. The research described in this paper has been developed within the PON04a2_E Smart Energy Master project. It represents part of a much broader research project aimed at the development of an integrated model of urban energy efficiency.

Dualism of Sensitivity and Selectivity of Porphyrin Dimers in Electroanalysis.

Science.gov (United States)

Lisak, Grzegorz; Tamaki, Takashi; Ogawa, Takuji

2017-04-04

This work uncovers the application of porphyrin dimers for the use in electroanalysis, such as potentiometric determination of ions. It also puts in question a current perception of an occurrence of the super-Nernstian response, as a result of the possible dimerization of single porphyrins within an ion-selective membrane. To study that, four various porphyrin dimers were used as ionophores, namely, freebase-freebase, Zn-Zn, Zn-freebase, and freebase-Zn. Since the Zn-freebase and freebase-Zn porphyrin dimers carried both anion- and cation-sensitive porphyrin units, their application in ISEs was utilized in both anion- and cation-sensitive sensors. With respect to the lipophilic salt added, both porphyrins dimers were found anion- and cation-sensitive. This allowed using a single molecule as novel type of versatile ionophore (anion- and cation-selective), simply by varying the membrane composition. All anion-sensitive sensors were perchlorate-sensitive, while the cation-selective sensors were silver-sensitive. The selectivity of the sensors depended primarily on the porphyrin dimers in the ion-selective membrane. Furthermore, the selectivity of cation-sensitive dimer based sensors was found significantly superior to the ones measured for the single porphyrin unit based sensors (precursors of the porphyrin dimers). Thus, the dimerization of single porphyrins may actually be a factor to increase or modulate porphyrin selectivity. Moreover, in the case of cation-sensitive sensors, the selectivity vastly depended on the order of porphyrin units in the dimer. This opens a new approach of regulating and adjusting sensitivity and selectivity of the sensor through the application of complex porphyrin systems with more than one porphyrin units with mix sensitive porphyrins.

Photo-physical properties of dimers formed by tri-aryl pyrylium salts: experimental and theoretical study

International Nuclear Information System (INIS)

Lampre, Isabelle

1996-01-01

This research thesis reports the study of dimers formed in solution by aggregation of tri-aryl pyrylium salts, in order to establish a direct correlation between properties and electronic structure of components, on the one hand, and molecular pattern, on the other hand. The author adopted a multidisciplinary approach by using experimental techniques and calculations based on the excitonic theory and methods of quantum chemistry. First, the properties of the first excited states of cationic chromophores have been studied (characterisation of electronic transitions, relaxation at the singlet excited state, formation of triplet state). Then, the author analysed dimerisation processes and showed that each dimer is formed by two pairs of ions. She discusses some original optical properties of dimers. The geometry of dimers is theoretically determined by minimising the system interaction potential energy. Electronic transitions are then determined as linear combinations of transitions of two monomers. Properties are thus calculated and are in agreement with those deduced from spectral analysis. The experimentally noticed polarisation change and large Stokes displacement are then explained in terms of emission for a localised state on a chromophore [fr

Factors associated with D-dimer levels in HIV-infected individuals

DEFF Research Database (Denmark)

Borges, Alvaro H; O'Connor, Jemma L; Phillips, Andrew N

2014-01-01

BACKGROUND: Higher plasma D-dimer levels are strong predictors of mortality in HIV+ individuals. The factors associated with D-dimer levels during HIV infection, however, remain poorly understood. METHODS: In this cross-sectional study, participants in three randomized controlled trials...... with measured D-dimer levels were included (N = 9,848). Factors associated with D-dimer were identified by linear regression. Covariates investigated were: age, gender, race, body mass index, nadir and baseline CD4+ count, plasma HIV RNA levels, markers of inflammation (C-reactive protein [CRP], interleukin-6...... viruses, was positively correlated with D-dimer. Other factors independently associated with higher D-dimer levels were black race, higher plasma HIV RNA levels, being off ART at baseline, and increased levels of CRP, IL-6 and cystatin C. In contrast, higher baseline CD4+ counts and higher high...

Magnetic Excitations in Weakly Coupled Spin Dimers and Chains Material Cu2Fe2Ge4O13

International Nuclear Information System (INIS)

Masuda, Takatsugu; Zheludev, Andrey I.; Sales, Brian C.; Imai, S.; Uchinokura, K.; Park, S.

2005-01-01

Magnetic excitations in a weakly coupled spin dimers and chains compound Cu 2 Fe 2 Ge 4 O 13 are measured by inelastic neutron scattering. Both structure factors and dipsersion of low-energy excitations up to 10 meV energy transfer are well described by a semiclassical spin wave theory involving interacting Fe 3+ (S=5/2) chains. Additional dispersionsless excitations are observed at higher energies, at ℎω=24 meV, and associated with singlet-triplet transitions within Cu 2+ dimers. Both types of excitations can be understood by treating weak interactions between the Cu 2+ and Fe 3+ subsystems at the level of the mean-field random phase approximation. However, this simple model fails to account for the measured temperature dependence of the 24 meV mode.

Mechanism for Controlling the Dimer-Monomer Switch and Coupling Dimerization to Catalysis of the Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease

Energy Technology Data Exchange (ETDEWEB)

Shi,J.; Sivaraman, J.; Song, J.

2008-01-01

Unlike 3C protease, the severe acute respiratory syndrome coronavirus (SARS-CoV) 3C-like protease (3CLpro) is only enzymatically active as a homodimer and its catalysis is under extensive regulation by the unique extra domain. Despite intense studies, two puzzles still remain: (i) how the dimer-monomer switch is controlled and (ii) why dimerization is absolutely required for catalysis. Here we report the monomeric crystal structure of the SARS-CoV 3CLpro mutant R298A at a resolution of 1.75 Angstroms . Detailed analysis reveals that Arg298 serves as a key component for maintaining dimerization, and consequently, its mutation will trigger a cooperative switch from a dimer to a monomer. The monomeric enzyme is irreversibly inactivated because its catalytic machinery is frozen in the collapsed state, characteristic of the formation of a short 310-helix from an active-site loop. Remarkably, dimerization appears to be coupled to catalysis in 3CLpro through the use of overlapped residues for two networks, one for dimerization and another for the catalysis.

The transport sector's energy usage in 2011; Transportsektorns energianvaendning 2011

Energy Technology Data Exchange (ETDEWEB)

Svensson, Ellen; Kadic, Zinaida; Lindblom, Helen

2012-11-01

Today, the transport sector accounts for a quarter of the Sweden's energy consumption. As the transport sector is almost exclusively using fossil fuels, its conversion to other fuel-/energy types have a major impact in the coming years with the increasing requirements for reduced emissions of greenhouse gases. This situation is expected to change and expand requirements for statistics on the transport sector's energy use. Since 2008, as a result of the increased interest, the Swedish Energy Agency publish an annual collection of statistics for the transport sector.

Policy study: energy conservation in transportation in Puerto Rico

Energy Technology Data Exchange (ETDEWEB)

Mayda, J

1978-09-01

The present study is an initial effort to apply social system analysis to transportation energy conservation, in order to prepare the ground for a team effort of transportation and energy specialists, regional planners, policy analysis and generalists, and government administrators - with additional imputs from commerce, industry and the community at large. The task of this study has been to inventory the principal factors and inputs in the field of transportation energy demand and possible conservation, estimate their magnitudes and relations, and arrange in a tentative but reasoned pattern - where there were before only so many scattered data, technical studies with a limited focus, sectoral programs and decisions, and vague impressions about the serviceability, the impacts and the social value of the product.

Study of molybdenum(VI) dimerization equilibrium in strongly acidic medium

International Nuclear Information System (INIS)

Esbelin, E.

2000-01-01

Molybdenum (VI) was investigated spectro-photometrically in non complexing and strongly acidic medium for the first time by Krumenacker. Cationic species of molybdenum were identified by electrophoresis on cellulose paper in highly acidic solutions. From these early results using absorption spectrophotometry, Krumenacker postulated the condensation of molybdenum in this medium. He studied the polymeric species by measuring diffusion coefficients and identified the polymeric form as a dimer. He described the system by equations (1) and (2). Cruywagen later added two equations (3) and (4) to supplement the description of the system. The aim of this work was to re-examine the conditional dimerization equilibrium between the various species of molybdenum(VI) in strongly acid medium by focussing on the influence of the medium. All Mo solution concentrations were analyzed by ICP-AES. Absorbance of the solutions were measured with a VARIAN model CARY5 spectrophotometer in double beam mode with air as reference; blank solutions contained all reagents except molybdenum. The quartz cell path length was 1 mm. The dimerization of monomeric molybdenum(VI) was investigated spectro-photometrically at perchloric acid concentrations of 0.5, 1.0, 2.0 and 3 M at 25 deg C. Two absorption bands at 215 and 245 nm were observed and attributed to monomeric and dimeric forms respectively. The variations in the conditional molar absorption coefficient of molybdenum with total molybdenum(VI) concentration is indicative of several molybdenum forms involved in the total absorbance. Dimerization equilibrium is defined by equation (5). By using the additivity of absorbance and mass conservation of molybdenum, a descriptive equation of the 'spectrochemical' system is developed. This equation is linearized into two forms (6) et (7). From them, two refinement methods were used to estimate the conditional dimerization constant K' d for various medium concentrations. This numerical procedure offers

76 FR 68257 - Letters of Interest for Credit Assistance Under the Transportation Infrastructure Finance and...

Science.gov (United States)

2011-11-03

...The DOT's TIFIA Joint Program Office (JPO) announces the availability of a limited amount of funding in Fiscal Year (FY) 2012 to provide credit assistance. Under TIFIA, the DOT provides secured (direct) loans, lines of credit, and loan guarantees to public and private applicants for eligible surface transportation projects of regional or national significance. Projects must meet statutorily specified criteria to be selected for credit assistance. Because demand for the TIFIA program exceeds budgetary resources, the DOT is utilizing periodic fixed-date solicitations. This notice outlines the process that project sponsors must follow to compete to secure an invitation for Federal credit assistance for Federal FY 2012.

Palladium assisted silver transport in polycrystalline SiC

Energy Technology Data Exchange (ETDEWEB)

Neethling, J.H., E-mail: Jan.Neethling@nmmu.ac.za [Physics Department, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa); O' Connell, J.H.; Olivier, E.J. [Physics Department, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa)

2012-10-15

The transport of silver in polycrystalline 3C-SiC and hexagonal 6H-SiC has been investigated by annealing the SiC samples in contact with a Pd-Ag compound at temperatures of 800 and 1000 Degree-Sign C and times of 24 and 67 h. The Pd was added in an attempt to improve the low wetting of SiC by Ag and further because Pd is produced in measurable concentrations in coated particles during reactor operation. Pd is also known to coalesce at the IPyC-SiC interface and to chemically attack the SiC layer. SEM, TEM and EDS were used to show that the Ag penetrates polycrystalline SiC along grain boundaries together with Pd. It is suggested that Ag transport in SiC takes place along grain boundaries in the form of moving nodules consisting of a Ag-Pd mixture. It is assumed that the nodules move along grain boundaries by dissolving the SiC at the leading edge followed by the reprecipitation of SiC at the trailing edge. Since the solubility of Cs in Ag and Pd is extremely low, it is unlikely that Cs will penetrate the SiC together with the Ag-Pd compound if present at the IPyC-SiC interface. If it is assumed that the dominant transport mechanism of Ag in intact polycrystalline SiC is indeed the Pd assisted mechanism, then the stabilization of Pd (and other metallic fission products) in the kernel could be a way of mitigating Ag release from TRISO-coated particles.

Palladium assisted silver transport in polycrystalline SiC

International Nuclear Information System (INIS)

Neethling, J.H.; O’Connell, J.H.; Olivier, E.J.

2012-01-01

The transport of silver in polycrystalline 3C-SiC and hexagonal 6H-SiC has been investigated by annealing the SiC samples in contact with a Pd–Ag compound at temperatures of 800 and 1000 °C and times of 24 and 67 h. The Pd was added in an attempt to improve the low wetting of SiC by Ag and further because Pd is produced in measurable concentrations in coated particles during reactor operation. Pd is also known to coalesce at the IPyC–SiC interface and to chemically attack the SiC layer. SEM, TEM and EDS were used to show that the Ag penetrates polycrystalline SiC along grain boundaries together with Pd. It is suggested that Ag transport in SiC takes place along grain boundaries in the form of moving nodules consisting of a Ag–Pd mixture. It is assumed that the nodules move along grain boundaries by dissolving the SiC at the leading edge followed by the reprecipitation of SiC at the trailing edge. Since the solubility of Cs in Ag and Pd is extremely low, it is unlikely that Cs will penetrate the SiC together with the Ag–Pd compound if present at the IPyC–SiC interface. If it is assumed that the dominant transport mechanism of Ag in intact polycrystalline SiC is indeed the Pd assisted mechanism, then the stabilization of Pd (and other metallic fission products) in the kernel could be a way of mitigating Ag release from TRISO-coated particles.

Energy intensity in road freight transport of heavy goods vehicles in Spain

International Nuclear Information System (INIS)

Andrés, Lidia; Padilla, Emilio

2015-01-01

This paper examines the factors that have influenced the energy intensity trend of the Spanish road freight transport of heavy goods vehicles over the period 1996–2012. This article aims to contribute to a better understanding of these factors and to inform the design of measures to improve energy efficiency in road freight transport. The paper uses both annual single-period and chained multi-period multiplicative LMDI-II decomposition analysis. The results suggest that the decrease in the energy intensity of Spanish road freight in the period is explained by the change in the real energy intensity index (lower energy consumption per tonne-kilometre transported), which is partially offset by the behaviour of the structural index (greater share in freight transport of those commodities the transportation of which is more energy intensive). The change in energy intensity is analysed in more depth by quantifying the contribution of each commodity through the attribution of changes in Divisia indices. -- Highlights: •We examine energy intensity of Spanish road freight transport over 1996–2012. •We employ single-period and chained multi-period multiplicative LMDI-II decomposition. •Energy intensity reduction is explained by the change in real energy intensity index. •This is partially offset by the behaviour of the structural index. •The attribution of Divisia indices changes gives the contribution of each commodity

Energy consumption and environmental effects of passenger transport modes. A life cycle study on passenger transport modes

International Nuclear Information System (INIS)

Kalenoja, H.

1996-01-01

Energy consumption and environmental effects of different passenger transport modes vary on the different stages of the fuel chain and during the production and maintenance of vehicles and infrastructure. Energy consumption and the environmental effects calculated per passenger mileage depend strongly on the vehicle occupancy. The properties of transport modes on urban areas and on the long distance transport have been evaluated in this study. The energy consumption and environmental effects calculated per passenger mileage have been assessed for passenger car, bus, tram, train, airplane and ferry. The emissions have been evaluated during the whole fuel chain. In this study only the airborne emissions have been taken into account. In the energy consumption calculations the energy content of vehicles and the infrastructure, energy consumption during the fuel chain and during the end use have been taken into consideration. (au)

A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions

Energy Technology Data Exchange (ETDEWEB)

Solimannejad, Mohammad, E-mail: m-solimannejad@araku.ac.ir [Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak (Iran, Islamic Republic of); Massahi, Shokofeh [Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak (Iran, Islamic Republic of); Alkorta, Ibon, E-mail: ibon@iqm.csic.es [Instituto de Quimica Medica (CSIC), Juan de la Cierva, 3, 28006 Madrid (Spain)

2009-07-30

Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH{center_dot}{center_dot}{center_dot}N and NH{center_dot}{center_dot}{center_dot}O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol{sup -1} and 12-19 kJ mol{sup -1}, respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm{sup -1} is predicted for dimers and trimers, respectively.

A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions

International Nuclear Information System (INIS)

Solimannejad, Mohammad; Massahi, Shokofeh; Alkorta, Ibon

2009-01-01

Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH···N and NH···O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol -1 and 12-19 kJ mol -1 , respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm -1 is predicted for dimers and trimers, respectively.

Structural insights into lipid-dependent reversible dimerization of human GLTP

International Nuclear Information System (INIS)

Samygina, Valeria R.; Ochoa-Lizarralde, Borja; Popov, Alexander N.; Cabo-Bilbao, Aintzane; Goni-de-Cerio, Felipe; Molotkovsky, Julian G.; Patel, Dinshaw J.; Brown, Rhoderick E.; Malinina, Lucy

2013-01-01

It is shown that dimerization is promoted by glycolipid binding to human GLTP. The importance of dimer flexibility in wild-type protein is manifested by point mutation that ‘locks’ the dimer while diversifying ligand/protein adaptations. Human glycolipid transfer protein (hsGLTP) forms the prototypical GLTP fold and is characterized by a broad transfer selectivity for glycosphingolipids (GSLs). The GLTP mutation D48V near the ‘portal entrance’ of the glycolipid binding site has recently been shown to enhance selectivity for sulfatides (SFs) containing a long acyl chain. Here, nine novel crystal structures of hsGLTP and the SF-selective mutant complexed with short-acyl-chain monoSF and diSF in different crystal forms are reported in order to elucidate the potential functional roles of lipid-mediated homodimerization. In all crystal forms, the hsGLTP–SF complexes displayed homodimeric structures supported by similarly organized intermolecular interactions. The dimerization interface always involved the lipid sphingosine chain, the protein C-terminus (C-end) and α-helices 6 and 2, but the D48V mutant displayed a ‘locked’ dimer conformation compared with the hinge-like flexibility of wild-type dimers. Differences in contact angles, areas and residues at the dimer interfaces in the ‘flexible’ and ‘locked’ dimers revealed a potentially important role of the dimeric structure in the C-end conformation of hsGLTP and in the precise positioning of the key residue of the glycolipid recognition centre, His140. ΔY207 and ΔC-end deletion mutants, in which the C-end is shifted or truncated, showed an almost complete loss of transfer activity. The new structural insights suggest that ligand-dependent reversible dimerization plays a role in the function of human GLTP

Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: Similarities and differences

International Nuclear Information System (INIS)

Ai Yuejie; Zhang Feng; Cui Ganglong; Fang Weihai; Luo Yi

2010-01-01

2-aminopyridine dimer has frequently been used as a model system for studying photochemistry of DNA base pairs. We examine here the relevance of 2-aminopyridine dimer for a Watson-Crick adenine-thymine base pair by studying UV-light induced photodynamics along two main hydrogen bridges after the excitation to the localized 1 ππ* excited-state. The respective two-dimensional potential-energy surfaces have been determined by time-dependent density functional theory with Coulomb-attenuated hybrid exchange-correlation functional (CAM-B3LYP). Different mechanistic aspects of the deactivation pathway have been analyzed and compared in detail for both systems, while the related reaction rates have also be obtained from Monte Carlo kinetic simulations. The limitations of the 2-aminopyridine dimer as a model system for the adenine-thymine base pair are discussed.

Impacts of energy subsidy reform on the Malaysian economy and transportation sector

International Nuclear Information System (INIS)

Solaymani, Saeed; Kari, Fatimah

2014-01-01

Malaysia is paying a high level of subsidies on the consumption of energy (about 5% of its GDP). Therefore, reforming the energy subsidies, as planned by the government, will have a significant impact on household welfare and energy-intensive sectors, such as the transport sector. This study employs a computable general equilibrium (CGE) model to highlight the transmission channels through which the removal of energy subsidies affects the domestic economy. The findings show that the shock increases real GDP and real investment, while decreasing Malaysian total exports and imports. The removal of energy subsidies also decreases the aggregate energy demand, and, consequently, decreases the level of carbon emissions in the Malaysian economy. In addition, households experience significant falls in their consumption and welfare. The transport sector is significantly influenced through an increase in production costs due to an increase in the prices of intermediate inputs. The total output and total exports of the whole transport sector decrease while its imports increase. In addition, the use of all kinds of transport by households decreases significantly. The Malaysian energy subsidy reform, leads to an initial decrease in CO 2 emissions and demand for electricity, gas, and petroleum products in the entire transport sector. - Highlights: • Malaysia pays a high level of subsidy on consumption of energy. • The transportation sector in this country is the highest energy consumer among others. • A general equilibrium model used to analyse the effects of energy subsidy reform. • The shock increases real GDP and decreases energy and carbon emission in this sector. • It is not beneficial for the transport sector as decreases the output of this sector

Structures of DNA containing psoralen crosslink and thymine dimer

International Nuclear Information System (INIS)

Kim, S.H.; Pearlman, D.A.; Holbrook, S.R.; Pirkle, D.

1985-01-01

UV irradiation by itself or in conjunction with other chemicals can cause covalent damages to DNA in living cells. To overcome the detrimental effect of DNA damage, cells developed a repair mechanism by which damaged DNA is repaired. In the absence of such repair, cell malfunction or cell death can occur. Two most studied radiation-induced DNA damage are thymine dimer formation by UV irradiation and psoralen crosslink by combination of psoralens and UV: In the former, two adjacent thymine bases on a strand of DNA are fused by forming cyclobutane ring, and in the latter, one pyrimidine on one DNA strand is crosslinked to another pyrimidine on the other strand via a psoralen. The authors' objective is to deduce the structure of DNA segment which contains a psoralen crosslink or a thymine dimer using the combination of results of X-ray crystallographic studies, molecular model building, and energy minimization. These structural features may be important for understanding the biological effects of such damages and for the recognition by the repair enzymes

It takes two to transport via an elevator.

Science.gov (United States)

Byrne, Bernadette

2017-08-01

Membrane transporter proteins are critical for cellular uptake and export of molecules, and are reported to function by a number of different molecular mechanisms. The new occluded state structure of the uracil transporter, UraA, from Escherichia coli, reveals that both coordinated movement of the two domains of a single protomer together with dimer formation are important for transport activity.

Ab initio study of the isomerism of (LiAB)2 salt dimers with 24 valence electrons (AB- = NO-, PO-, NS-, PS-)

International Nuclear Information System (INIS)

Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.

2000-01-01

The nonempiric calculations of the potential energies surfaces in the vicinity of the key structures of the loose dimer molecules of the (LiNO) 2 , (LiPO) 2 , (LiNS) 2 and (LiPS) 2 lithium salts with 24 valence electrons are accomplished within the frames of the MP2/6-31G * //HF/6-31g * + ZPE(HF/6-31G * and MP4SDTQ/6-31G * //MP2/6-31G * + ZPE(MP2/6-31G * ) approximation. The equilibrium geometrical parameters, relative energies and isomer decay energies, frequencies and IR-intensities of normal vibrations are determined. The geometrical deformations and shifts of vibrational frequencies of the cis- and trans-dianions under the effect of cations by different ways of their coordination as well as tendencies of the molecular properties behaviour in various series of dimers (LiAB) 2 are analyzed. The results obtained are compared with the data of previous calculations of the LiAB salts monomeric molecules, the Li 2 AB + ions with 12 valence electrons and the (LiAB) 2 dimers with 20 valence electrons [ru

Multiple regions of Harvey sarcoma virus RNA can dimerize in vitro.

Science.gov (United States)

Feng, Y X; Fu, W; Winter, A J; Levin, J G; Rein, A

1995-04-01

Retroviruses contain a dimeric RNA consisting of two identical molecules of plus-strand genomic RNA. The structure of the linkage between the two monomers is not known, but they are believed to be joined near their 5' ends. Darlix and coworkers have reported that transcripts of retroviral RNA sequences can dimerize spontaneously in vitro (see, for example, E. Bieth, C. Gabus, and J. L. Darlix, Nucleic Acids Res. 18:119-127, 1990). As one approach to identification of sequences which might participate in the linkage, we have mapped sequences derived from the 5' 378 bases of Harvey sarcoma virus (HaSV) RNA which can dimerize in vitro. We found that at least three distinct regions, consisting of nucleotides 37 to 229, 205 to 272, and 271 to 378, can form these dimers. Two of these regions contain nucleotides 205 to 226; computer analysis suggests that this region can form a stem-loop with an inverted repeat in the loop. We propose that this hypothetical structure is involved in dimer formation by these two transcripts. We also compared the thermal stabilities of each of these dimers with that of HaSV viral RNA. Dimers of nucleotides 37 to 229 and 205 to 272 both exhibited melting temperatures near that of viral RNA, while dimers of nucleotides 271 to 378 are quite unstable. We also found that dimers of nucleotides 37 to 378 formed at 37 degrees C are less thermostable than dimers of the same RNA formed at 55 degrees C. It seems possible that bases from all of these regions participate in the dimer linkage present in viral RNA.

Food transport refrigeration - Approaches to reduce energy consumption and environmental impacts of road transport

International Nuclear Information System (INIS)

Tassou, S.A.; De-Lille, G.; Ge, Y.T.

2009-01-01

Food transport refrigeration is a critical link in the food chain not only in terms of maintaining the temperature integrity of the transported products but also its impact on energy consumption and CO 2 emissions. This paper provides a review of (a) current approaches in road food transport refrigeration, (b) estimates of their environmental impacts, and (c) research on the development and application of alternative technologies to vapour compression refrigeration systems that have the potential to reduce the overall energy consumption and environmental impacts. The review and analysis indicate that greenhouse gas emissions from conventional diesel engine driven vapour compression refrigeration systems commonly employed in food transport refrigeration can be as high as 40% of the greenhouse gas emissions from the vehicle's engine. For articulated vehicles over 33 ton, which are responsible for over 80% of refrigerated food transportation in the UK, the reject heat available form the engine is sufficient to drive sorption refrigeration systems and satisfy most of the refrigeration requirements of the vehicle. Other promising technologies that can lead to a reduction in CO 2 emissions are air cycle refrigeration and hybrid systems in which conventional refrigeration technologies are integrated with thermal energy storage. For these systems, however, to effectively compete with diesel driven vapour compression systems, further research and development work is needed to improve their efficiency and reduce their weight

Building Partnerships to Cut Petroleum Use in Transportation (Brochure)

Energy Technology Data Exchange (ETDEWEB)

None, None

2014-02-01

The U.S. Department of Energy's Clean Cities initiative advances the nation's economic, environmental, and energy security by supporting local actions to cut petroleum use in transportation. Clean Cities accomplishes this work through the activities of nearly 100 local coalitions. These coalitions provide resources and technical assistance in the deployment of alternative and renewable fuels, idle-reduction measures, fuel economy improvements, and new transportation technologies as they emerge.

Kinetics of thymine dimer excision in ultraviolet-irradiated human cells