lumo energy levels: Topics by WorldWideScience.org

Sample records for lumo energy levels

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.

Science.gov (United States)

Pereira, Florbela; Xiao, Kaixia; Latino, Diogo A R S; Wu, Chengcheng; Zhang, Qingyou; Aires-de-Sousa, Joao

2017-01-23

Machine learning algorithms were explored for the fast estimation of HOMO and LUMO orbital energies calculated by DFT B3LYP, on the basis of molecular descriptors exclusively based on connectivity. The whole project involved the retrieval and generation of molecular structures, quantum chemical calculations for a database with >111 000 structures, development of new molecular descriptors, and training/validation of machine learning models. Several machine learning algorithms were screened, and an applicability domain was defined based on Euclidean distances to the training set. Random forest models predicted an external test set of 9989 compounds achieving mean absolute error (MAE) up to 0.15 and 0.16 eV for the HOMO and LUMO orbitals, respectively. The impact of the quantum chemical calculation protocol was assessed with a subset of compounds. Inclusion of the orbital energy calculated by PM7 as an additional descriptor significantly improved the quality of estimations (reducing the MAE in >30%).
Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

Directory of Open Access Journals (Sweden)

Wim Buijs

2012-01-01

Full Text Available Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.
Energy-level alignment at interfaces between manganese phthalocyanine and C60

Directory of Open Access Journals (Sweden)

Daniel Waas

2017-04-01

Full Text Available We have used photoelectron spectroscopy to determine the energy-level alignment at organic heterojunctions made of manganese phthalocyanine (MnPc and the fullerene C60. We show that this energy-level alignment depends upon the preparation sequence, which is explained by different molecular orientations. Moreover, our results demonstrate that MnPc/C60 interfaces are hardly suited for application in organic photovoltaic devices, since the energy difference of the two lowest unoccupied molecular orbitals (LUMOs is rather small.
Solution-processed high-LUMO-level polymers in n-type organic field-effect transistors: a comparative study as a semiconducting layer, dielectric layer, or charge injection layer

International Nuclear Information System (INIS)

Liu, Chuan; Xu, Yong; Liu, Xuying; Minari, Takeo; Sirringhaus, Henning; Noh, Yong-Young

2015-01-01

In solution-processed organic field-effect transistors (OFETs), the polymers with high level of lowest unoccupied molecular orbitals (LUMOs, > −3.5 eV) are especially susceptible to electron-trapping that causes low electron mobility and strong instability in successive operation. However, the role of high-LUMO-level polymers could be different depending on their locations relative to the semiconductor/insulator interface, or could even possibly benefit the device in some cases. We constructed unconventional polymer heterojunction n-type OFETs to control the location of the same polymer with a high LUMO level, to be in, under, or above the accumulation channel. We found that although the devices with the polymer in the channel suffer from dramatic instability, the same polymer causes much less instability when it acts as a dielectric modification layer or charge injection layer. Especially, it may even improve the device performance in the latter case. This result helps to improve our understanding of the electron-trapping and explore the value of these polymers in OFETs. (invited article)
Study of metal specific interaction, F-LUMO and VL shift to understand interface of CuPc thin films and noble metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Sinha, Sumona; Mukherjee, M., E-mail: manabendra.mukherjee@saha.ac.in

2015-10-30

Graphical abstract: - Highlights: • F-LUMO, a hybridized state near E{sub F} confirms partial charge transfer. • Non-significant role of partial charge transfer in VL shift over push back effect. • Pyrrole sites affected for partial charge transfer from Cu and Ag substrates. • Negligible effect on pyrrole cites for Pt and Au substrates. - Abstract: The performances of organic electronic devices are significantly associated with their energy level alignment at organic semiconductor/metal–electrode interfaces. The electronic character of an organic semiconducting molecular over-layer on a metal surface can vary from semiconducting to metallic, depending on the nature of the molecular orbitals with respect to the Fermi level of the electrode. The general tendency of extrapolating established models for single crystal substrates to ‘real’ device substrates is highly misleading. Hence, the importance of metal specific interaction, former lowest unoccupied molecular orbital (F-LUMO) and vacuum level (VL) shift have been investigated as a function of thickness of the deposited films by means of photoelectron spectroscopy (XPS and UPS) to understand the interface between CuPc and Cu, Ag, Pt and Au foils sequentially. The XPS data provides the signature of affectability of pyrrole sites of CuPc molecules for partial charge transfer from Cu and Ag substrates while a negligible effect on pyrrole cites resulted for Pt and Au substrates. Furthermore, the appearance of F-LUMO, a hybridized state close to the Fermi level gives confirmatory information about partial charge transfer. Contrary to the general belief that vacuum level shift caused by charge transfer can partially or totally cancel that for push back effect, our observation indicates that the partial charge transfer does not play significant role in the shift of vacuum level. The entire thickness dependent electronic energy level alignment of CuPc films on all noble metal substrates is explained in terms
Study of metal specific interaction, F-LUMO and VL shift to understand interface of CuPc thin films and noble metal surfaces

International Nuclear Information System (INIS)

Sinha, Sumona; Mukherjee, M.

2015-01-01

Graphical abstract: - Highlights: • F-LUMO, a hybridized state near E_F confirms partial charge transfer. • Non-significant role of partial charge transfer in VL shift over push back effect. • Pyrrole sites affected for partial charge transfer from Cu and Ag substrates. • Negligible effect on pyrrole cites for Pt and Au substrates. - Abstract: The performances of organic electronic devices are significantly associated with their energy level alignment at organic semiconductor/metal–electrode interfaces. The electronic character of an organic semiconducting molecular over-layer on a metal surface can vary from semiconducting to metallic, depending on the nature of the molecular orbitals with respect to the Fermi level of the electrode. The general tendency of extrapolating established models for single crystal substrates to ‘real’ device substrates is highly misleading. Hence, the importance of metal specific interaction, former lowest unoccupied molecular orbital (F-LUMO) and vacuum level (VL) shift have been investigated as a function of thickness of the deposited films by means of photoelectron spectroscopy (XPS and UPS) to understand the interface between CuPc and Cu, Ag, Pt and Au foils sequentially. The XPS data provides the signature of affectability of pyrrole sites of CuPc molecules for partial charge transfer from Cu and Ag substrates while a negligible effect on pyrrole cites resulted for Pt and Au substrates. Furthermore, the appearance of F-LUMO, a hybridized state close to the Fermi level gives confirmatory information about partial charge transfer. Contrary to the general belief that vacuum level shift caused by charge transfer can partially or totally cancel that for push back effect, our observation indicates that the partial charge transfer does not play significant role in the shift of vacuum level. The entire thickness dependent electronic energy level alignment of CuPc films on all noble metal substrates is explained in terms of a
Correlation between LUMO offset of donor/acceptor molecules to an open circuit voltage in bulk heterojunction solar cell

Energy Technology Data Exchange (ETDEWEB)

Mola, Genene Tessema, E-mail: mola@ukzn.ac.za [School of. Chemistry and Physics, University of Kwazulu-Natal, Pietermaritzburg Campus, Private Bag X01, Scottsville 3209 (South Africa); Abera, Newayemedhin [Addis Ababa University, Department of Physics, P.O. BOX 1176, Addis Ababa (Ethiopia)

2014-07-15

The correlation between the open circuit voltage and the LUMO offset of the donor and acceptor polymers in the bulkheterojunction solar cell was studied for three different thiophene derivatives. The HOMO levels of all the polymers in this investigation were chosen to be similar which results in close values of ΔE{sub DA}=E{sub HOMO}{sup D}−E{sub LUMO}{sup A}. However, the measured V{sub oc} was found to be increasing with decreasing value of the LUMO offset that exists between the donor polymer and fullerene.
Effect of acidity on the energy level of curcumin dye extracted from Curcuma longa L

Energy Technology Data Exchange (ETDEWEB)

Agustia, Yuda Virgantara, E-mail: yuda.mechanical.engineer@student.uns.ac.id; Suyitno,, E-mail: suyitno@uns.ac.id; Sutanto, Bayu, E-mail: bayu.sutanto@student.uns.ac.id [Department of Mechanical Engineering, Sebelas Maret University, Jl. Ir. Sutami 36 A, Surakarta (Indonesia); Arifin, Zainal, E-mail: zainal-a@uns.ac.id [Department of Mechanical Engineering, Sebelas Maret University, Jl. Ir. Sutami 36 A, Surakarta (Indonesia); Department of Mechanical Engineering, Brawijaya University, Malang (Indonesia)

2016-03-29

The purpose of this research is to investigate the effect of acidity on the energy level of curcumin dye. The natural dye, curcumin, was synthesized from Curcuma longa L. using a simple extraction technique. The purification of curcumin dye was conducted in a column of chromatography and its characteristics were studied. Next, the purified curcumin dye was added by benzoic acids until various acidities of 3.0, 3.5, 4.0, 4.5, and 5.0. The absorbance spectra and the functionality groups found in the dyes were detected by ultraviolet-visible spectroscopy and Fourier-transform infrared spectroscopy, respectively. Meanwhile, the energy level of the dyes, E{sub HOMO} and E{sub LUMO} was measured by cyclic voltammetry. The best energy level of curcumin dye was achieved at pH 3.5 where E{sub red} = −0.37V, E{sub LUMO} = −4.28 eV, E{sub ox} = 1.15V, E{sub HOMO} = −5.83 eV, and E{sub band} {sub gap} = 1.55 eV. Therefore, the purified curcumin dye added by benzoic acid was promising for sensitizing the dye-sensitized solar cells.
Spectroscopic, Homo-Lumo and NLO studies of tetra fluoro phthalate doped Coumarin crystals using DFT method

Science.gov (United States)

Latha, B.; Kumaresan, P.; Nithiyanantham, S.; Sampathkumar, K.

2017-08-01

In the present examination, a methodical study has been done on the development of unadulterated and Coumarin doped Tetrafluoro Phthalate precious stones. Powder X-beam diffraction studies were done and the cross section parameters were computed by minimum square technique in pure and doped crystals. FT-IR, UV-Vis, Thermal, Micro-hardness and Dielectric studies were additionally done for the pure and doped crystals. The tentatively watched FT-IR and FT-Raman groups were allotted to various ordinary methods of the atom. The steadiness and charge delocalization of the particle were likewise concentrations were done by characteristic security orbital (NBO) examination. The HOMO-LUMO energies depict the charge exchange happens inside the particle. Atomic electrostatic potential has been broken down the electronic properties such as excitation energies, oscillator quality, wavelengths and HOMO-LUMO energies were acquired by time-subordinate DFT (TD-DFT) approach. The SHG of pure and doped TFP stones were examined through Nd:YAG Q-exchanged laser.
The LUVOIR Ultraviolet Multi-Object Spectrograph (LUMOS): instrument definition and design

Science.gov (United States)

France, Kevin; Fleming, Brian; West, Garrett; McCandliss, Stephan R.; Bolcar, Matthew R.; Harris, Walter; Moustakas, Leonidas; O'Meara, John M.; Pascucci, Ilaria; Rigby, Jane; Schiminovich, David; Tumlinson, Jason

2017-08-01

The Large Ultraviolet/Optical/Infrared Surveyor (LUVOIR) is one of four large mission concepts currently undergoing community study for consideration by the 2020 Astronomy and Astrophysics Decadal Survey. LUVOIR is being designed to pursue an ambitious program of exoplanetary discovery and characterization, cosmic origins astrophysics, and planetary science. The LUVOIR study team is investigating two large telescope apertures (9- and 15-meter primary mirror diameters) and a host of science instruments to carry out the primary mission goals. Many of the exoplanet, cosmic origins, and planetary science goals of LUVOIR require high-throughput, imaging spectroscopy at ultraviolet (100 - 400 nm) wavelengths. The LUVOIR Ultraviolet Multi-Object Spectrograph, LUMOS, is being designed to support all of the UV science requirements of LUVOIR, from exoplanet host star characterization to tomography of circumgalactic halos to water plumes on outer solar system satellites. LUMOS offers point source and multi-object spectroscopy across the UV bandpass, with multiple resolution modes to support different science goals. The instrument will provide low (R = 8,000 - 18,000) and medium (R = 30,000 - 65,000) resolution modes across the far-ultraviolet (FUV: 100 - 200 nm) and nearultraviolet (NUV: 200 - 400 nm) windows, and a very low resolution mode (R = 500) for spectroscopic investigations of extremely faint objects in the FUV. Imaging spectroscopy will be accomplished over a 3 × 1.6 arcminute field-of-view by employing holographically-ruled diffraction gratings to control optical aberrations, microshutter arrays (MSA) built on the heritage of the Near Infrared Spectrograph (NIRSpec) on the James Webb Space Telescope (JWST), advanced optical coatings for high-throughput in the FUV, and next generation large-format photon-counting detectors. The spectroscopic capabilities of LUMOS are augmented by an FUV imaging channel (100 - 200nm, 13 milliarcsecond angular resolution, 2 × 2
Impact of MoO3 interlayer on the energy level alignment of pentacene-C60 heterostructure.

Science.gov (United States)

Zou, Ye; Mao, Hongying; Meng, Qing; Zhu, Daoben

2016-02-28

Using in situ ultraviolet photoelectron spectroscopy, the electronic structure evolutions at the interface between pentacene and fullerene (C60), a classical organic donor-acceptor heterostructure in organic electronic devices, on indium-tin oxide (ITO) and MoO3 modified ITO substrates have been investigated. The insertion of a thin layer MoO3 has a significant impact on the interfacial energy level alignment of pentacene-C60 heterostructure. For the deposition of C60 on pentacene, the energy difference between the highest occupied molecular orbital of donor and the lowest unoccupied molecular orbital of acceptor (HOMO(D)-LUMO(A)) offset of C60/pentacene heterostructure increased from 0.86 eV to 1.54 eV after the insertion of a thin layer MoO3 on ITO. In the inverted heterostructrure where pentacene was deposited on C60, the HOMO(D)-LUMO(A) offset of pentacene/C60 heterostructure increased from 1.32 to 2.20 eV after MoO3 modification on ITO. The significant difference of HOMO(D)-LUMO(A) offset shows the feasibility to optimize organic electronic device performance through interfacial engineering approaches, such as the insertion of a thin layer high work function MoO3 films.
Evaluation of electron population terms for 4p, 3p, and (2p): how do HOMO and LUMO shrink or expand depending on nuclear charges?

Science.gov (United States)

Nakanishi, Waro; Hayashi, Satoko; Narahara, Kenji; Yamaki, Daisuke; Hada, Masahiko

2008-01-01

Electron population terms are evaluated for N=Se, S, and O. Calculations are performed on HOMO and LUMO constructed by pure atomic 4p(Se), 3p(S), and 2p(O) orbitals, employing the 6-311+G(3d) and/or 6-311(++)G(3df,3pd) basis sets at the HF, MP2, and DFT (B3 LYP) levels. Se(4+), Se(2+), Se(0), and Se(2-) with the O(h) symmetry are called G(A: Se) and HSe(+), H(2)Se, and HSe(-) with the C(infinityh) or C(2v) symmetry are named G(B: Se), here [G(A+B: Se) in all]. HOMO and LUMO in G(A+B: N) (N=Se, S, and O) satisfy the conditions of the calculations for . The (4p), (3p), and (2p) values correlate well with the corresponding MO energies (epsilon(N)) for all calculation levels employed. Plots of (HOMO) and (LUMO) versus Q(N) (N=Se, S, and O) at the HF and MP2 levels are analyzed as two correlations. However, the plots at the DFT level can be analyzed as single correlation. A regression curve is assumed for the analysis. Behaviors of clarify how valence orbitals shrink or expand depending on Q(N). The applicability of is examined to establish a new method that enables us to analyze chemical shifts with the charge effect separately from others. A utility program derived from the Gaussian 03 (NMRANAL-NH03G) is applied to evaluate and examine the applicability to the NMR analysis.
Frontier orbital engineering of photo-hydrogen-evolving molecular devices: a clear relationship between the H2-evolving activity and the energy level of the LUMO.

Science.gov (United States)

Masaoka, Shigeyuki; Mukawa, Yuichiro; Sakai, Ken

2010-07-07

Two new Ru(II)Pt(II) dimers, [Ru(bpy)(2)(mu-L2)PtCl(2)](2+) (5) and [Ru(bpy)(2)(mu-L3)PtCl(2)](2+) (6), were synthesized and characterized, and their electrochemical and spectroscopic properties together with their photo-hydrogen-evolving activities were evaluated (bpy = 2,2'-bypridine; L2 = 4'-[1,10]phenanthrolin-5-ylcarbamoyl)-[2,2']bipyridinyl-4-carboxylic acid ethyl ester; L3 = 4'-methyl-[2,2']bipyridinyl-4-carboxylic acid [1,10]phenanthrolin-5-ylamide). The structures of 5 and 6 are basically identical with that of the first active model of a photo-hydrogen-evolving molecular device developed in our group, [Ru(bpy)(2)(mu-L1)PtCl(2)](2+) (4) (L1 = 4'-([1,10]phenanthrolin-5-ylcarbamoyl)-[2,2']bipyridinyl-4-carboxylic acid), except for the difference in the substituent group at the 4-position of the bpy moiety bound to Pt(II) (-COOH for 4; -COOEt for 5; -CH(3) for 6). Electrochemical studies revealed that the first reduction potential of 5 (E(1/2) = -1.23 V) is nearly consistent with that of 4 (E(1/2) = -1.20 V) but is more positive than that of 6 (E(1/2) = -1.39 V), where the first reduction is associated with the reduction of the bpy moiety bound to Pt(II), consistent with a general tendency that the first reduction of bpy shows an anodic shift upon introduction of electron-withdrawing group. Density functional theory (DFT) calculations for 5 and 6 also show that the lowest unoccupied molecular orbital (LUMO) corresponds to the pi* orbital of the bpy moiety bound to Pt(II) for all the Ru(II)Pt(II) dimers, and the energy level of the LUMO of 6 is destabilized compared with those of 4 and 5, consistent with the results of the electrochemical studies. The photochemical hydrogen evolution from water driven by 4-6 in the presence a sacrificial electron donor (EDTA) was investigated. 5 was found to be active as an H(2)-evolving catalyst, while 6 shows no activity at all. However, 6 was found to drive photochemical H(2) evolution in the presence of both EDTA and
Energy level alignment at hybridized organic-metal interfaces from a GW projection approach

Science.gov (United States)

Chen, Yifeng; Tamblyn, Isaac; Quek, Su Ying

Energy level alignments at organic-metal interfaces are of profound importance in numerous (opto)electronic applications. Standard density functional theory (DFT) calculations generally give incorrect energy level alignments and missing long-range polarization effects. Previous efforts to address this problem using the many-electron GW method have focused on physisorbed systems where hybridization effects are insignificant. Here, we use state-of-the-art GW methods to predict the level alignment at the amine-Au interface, where molecular levels do hybridize with metallic states. This non-trivial hybridization implies that DFT result is a poor approximation to the quasiparticle states. However, we find that the self-energy operator is approximately diagonal in the molecular basis, allowing us to use a projection approach to predict the level alignments. Our results indicate that the metallic substrate reduces the HOMO-LUMO gap by 3.5 4.0 eV, depending on the molecular coverage/presence of Au adatoms. Our GW results are further compared with those of a simple image charge model that describes the level alignment in physisorbed systems. Syq and YC acknowledge Grant NRF-NRFF2013-07 and the medium-sized centre program from the National Research Foundation, Singapore.
Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid

Science.gov (United States)

Mathammal, R.; Sangeetha, K.; Sangeetha, M.; Mekala, R.; Gadheeja, S.

2016-09-01

In this study, we report a combined experimental and theoretical study on molecular structure and vibrational spectra of 3,5 di tert butyl 4 hydroxy benzoic acid. The properties of title compound have been evaluated by quantum chemical calculation (DFT) using B3LYP functional and 6-31 + G (d, p) as basis set. IR Spectra has been recorded using Fourier transform infrared spectroscopy (FT-IR) in the region 4000-400 cm-1. The vibrational assignment of the calculated normal modes has been made on the basis set. The isotropic chemical shifts computed by 13C and 1H NMR (Nuclear Magnetic Resonance) analyses also show good agreement with experimental observations. The theoretical UV-Vis spectrum of the compound are used to study the visible absorption maxima (λ max). The structure activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug receptor interactions. The Mullikan charges, HOMO (Highest Occupied Molecular Orbital) - LUMO (Lowest Unoccupied Molecular Orbital) energy are analyzed. HOMO-LUMO energy gap and other related molecular properties are also calculated. The Natural Bond Orbital (NBO) analysis is carried out to investigate the various intra and inter molecular interactions of molecular system. The Non-linear optical properties such as dipole moment (μ), polarizability (αtot) and molecular first order hyperpolarizability (β) of the title compound are computed with B3LYP/6-31 + G (d,p) level of theory.
Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

Science.gov (United States)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.
Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends

International Nuclear Information System (INIS)

McLeod, John A.; Pitman, Amy L.; Moewes, Alexander; Kurmaev, Ernst Z.; Finkelstein, Larisa D.; Zhidkov, Ivan S.; Savva, Achilleas

2015-01-01

The electronic structure of [6,6]-phenyl C 61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations. We find that annealing reduces the HOMO-LUMO gap of P3HT and P3HT/PCBM blends, whereas annealing has little effect on the HOMO-LUMO gap of PCBM. We propose a model connecting torsional disorder in a P3HT polymer to the HOMO-LUMO gap, which suggests that annealing helps to decrease the torsional disorder in the P3HT polymers. Our model is used to predict the characteristic length scales of the flat P3TH polymer segments in P3HT and P3HT/PCBM blends before and after annealing. Our approach may prove useful in characterizing organic photovoltaic devices in situ or even in operando
Energy-level alignment in organic dye-sensitized TiO2 from GW calculations.

Science.gov (United States)

Umari, P; Giacomazzi, L; De Angelis, F; Pastore, M; Baroni, Stefano

2013-07-07

The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes (denominated L0, L2, L3, and L4) featuring the same donor and anchor groups and differing for the linker moieties. We first calculate the energy levels of the isolated molecules, thus allowing us to address the effects of the different linker groups, and resulting in good agreement with photo-electron spectroscopic and electrochemical data. We then consider the L0 dye adsorbed on the (101) surface of anatase-TiO2. We find a density of occupied states in agreement with experimental photo-electron data. The HOMO-LUMO energy gap of the L0 dye is found to be reduced by ~1 eV upon adsorption. Our results validate the reliability of GW calculations for photovoltaic applications and point to their potential as a powerful tool for the screening and rational design of new components of electrochemical solar cells.
Catalytic Intermolecular Cross-Couplings of Azides and LUMO-Activated Unsaturated Acyl Azoliums

KAUST Repository

Li, Wenjun; Ajitha, Manjaly John; Lang, Ming; Huang, Kuo-Wei; Wang, Jian

2017-01-01

An example for the catalytic synthesis of densely functionalized 1,2,3-triazoles through a LUMO activation mode has been developed. The protocol is enabled by intermolecular cross coupling reactions of azides with in situ-generated alpha
The energy level alignment at the CH_3NH_3PbI_3/pentacene interface

International Nuclear Information System (INIS)

Ji, Gengwu; Zhao, Bin; Song, Fei; Zheng, Guanhaojie; Zhang, Xiaonan; Shen, Kongchao; Yang, Yingguo; Chen, Shi; Gao, Xingyu

2017-01-01

Highlights: • The Energy Level Alignment at the CH_3NH_3PbI_3/Pentacene Interface was resolved experimentally. • The downward band bending and the dipole found at the pentacene side would favorably drive holes away from the interface into pentacene. • A ∼0.7 eV offset between pentacene HOMO and CH_3NH_3PbI_3 VBM would be in favor of hole transfer whereas a ∼1.35 eV offset between pentacene LUMO and CH_3NH_3PbI_3 CBM should efficiently block the unwanted electron transfer from perovskite to pentacene. • Pentacene could be a viable hole transfer material candidate on perovskite to be explored in perovskite devices. - Abstract: Pentacene thin film on CH_3NH_3PbI_3 was studied by in-situ X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy to determine their interfacial energy level alignment. A 0.2 eV downward band bending together with a 0.1 eV interfacial dipole was found at the pentacene side, whereas there was no band bending found at the CH_3NH_3PbI_3 side. The offset between CH_3NH_3PbI_3 Valance Band Maximum (VBM) and pentacene Highest Occupied Molecular Orbital (HOMO) and that between CH_3NH_3PbI_3 Conduction Band Minimum (CBM) and pentacene Lowest Unoccupied Molecular Orbital (LUMO) was determined to be 0.7 and 1.35 eV, respectively. The band alignment at this interface is favor of efficient hole transfer, which suggests pentacene as a viable HTL candidate to be explored in perovskite solar cells.

Energy and spectrum of BeO molecule under the electric field from different directions

NARCIS (Netherlands)

Jiang, M.; Guo, F. J.; Yan, A. Y.; Zhang, C. W.; Miao, F.

2010-01-01

Based on the density functional theory DFT/ B3LYP at 6-311g level, the ground states of BeO molecule are optimized. The effects of electric field on the bond length, the system energy, the charge distribution, the energy levels, the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are
Fine-Tuning the Energy Levels of a Nonfullerene Small-Molecule Acceptor to Achieve a High Short-Circuit Current and a Power Conversion Efficiency over 12% in Organic Solar Cells.

Science.gov (United States)

Kan, Bin; Zhang, Jiangbin; Liu, Feng; Wan, Xiangjian; Li, Chenxi; Ke, Xin; Wang, Yunchuang; Feng, Huanran; Zhang, Yamin; Long, Guankui; Friend, Richard H; Bakulin, Artem A; Chen, Yongsheng

2018-01-01

Organic solar cell optimization requires careful balancing of current-voltage output of the materials system. Here, such optimization using ultrafast spectroscopy as a tool to optimize the material bandgap without altering ultrafast photophysics is reported. A new acceptor-donor-acceptor (A-D-A)-type small-molecule acceptor NCBDT is designed by modification of the D and A units of NFBDT. Compared to NFBDT, NCBDT exhibits upshifted highest occupied molecular orbital (HOMO) energy level mainly due to the additional octyl on the D unit and downshifted lowest unoccupied molecular orbital (LUMO) energy level due to the fluorination of A units. NCBDT has a low optical bandgap of 1.45 eV which extends the absorption range toward near-IR region, down to ≈860 nm. However, the 60 meV lowered LUMO level of NCBDT hardly changes the V oc level, and the elevation of the NCBDT HOMO does not have a substantial influence on the photophysics of the materials. Thus, for both NCBDT- and NFBDT-based systems, an unusually slow (≈400 ps) but ultimately efficient charge generation mediated by interfacial charge-pair states is observed, followed by effective charge extraction. As a result, the PBDB-T:NCBDT devices demonstrate an impressive power conversion efficiency over 12%-among the best for solution-processed organic solar cells. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Catalytic Intermolecular Cross-Couplings of Azides and LUMO-Activated Unsaturated Acyl Azoliums

KAUST Repository

Li, Wenjun

2017-02-15

An example for the catalytic synthesis of densely functionalized 1,2,3-triazoles through a LUMO activation mode has been developed. The protocol is enabled by intermolecular cross coupling reactions of azides with in situ-generated alpha,beta-unsaturated acyl azoliums. High yields and broad scope as well as the investigation of reaction mechanism are reported.
Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer

Science.gov (United States)

Almeida, Michell O.; Barros, Daiane A. S.; Araujo, Sheila C.; Faria, Sergio H. D. M.; Maltarollo, Vinicius G.; Honorio, Kathia M.

2017-09-01

Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89 nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89 eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O15 (donor NBO) and BD* (π) N1-H10 (acceptor NBO), being that the value of this interaction is 7.72 kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment.
The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/pentacene interface

Energy Technology Data Exchange (ETDEWEB)

Ji, Gengwu [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); University of Chinese Academy of Science, Beijing 100049 (China); Zhao, Bin; Song, Fei [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); Zheng, Guanhaojie; Zhang, Xiaonan [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); University of Chinese Academy of Science, Beijing 100049 (China); Shen, Kongchao [Department of Physics, Zhejiang University, Hangzhou 310027 (China); Yang, Yingguo [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); Chen, Shi, E-mail: ChenShi@ntu.edu.sg [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore); Gao, Xingyu, E-mail: gaoxingyu@sinap.ac.cn [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China)

2017-01-30

Highlights: • The Energy Level Alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/Pentacene Interface was resolved experimentally. • The downward band bending and the dipole found at the pentacene side would favorably drive holes away from the interface into pentacene. • A ∼0.7 eV offset between pentacene HOMO and CH{sub 3}NH{sub 3}PbI{sub 3} VBM would be in favor of hole transfer whereas a ∼1.35 eV offset between pentacene LUMO and CH{sub 3}NH{sub 3}PbI{sub 3} CBM should efficiently block the unwanted electron transfer from perovskite to pentacene. • Pentacene could be a viable hole transfer material candidate on perovskite to be explored in perovskite devices. - Abstract: Pentacene thin film on CH{sub 3}NH{sub 3}PbI{sub 3} was studied by in-situ X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy to determine their interfacial energy level alignment. A 0.2 eV downward band bending together with a 0.1 eV interfacial dipole was found at the pentacene side, whereas there was no band bending found at the CH{sub 3}NH{sub 3}PbI{sub 3} side. The offset between CH{sub 3}NH{sub 3}PbI{sub 3} Valance Band Maximum (VBM) and pentacene Highest Occupied Molecular Orbital (HOMO) and that between CH{sub 3}NH{sub 3}PbI{sub 3} Conduction Band Minimum (CBM) and pentacene Lowest Unoccupied Molecular Orbital (LUMO) was determined to be 0.7 and 1.35 eV, respectively. The band alignment at this interface is favor of efficient hole transfer, which suggests pentacene as a viable HTL candidate to be explored in perovskite solar cells.
Numerical Study on Open-Circuit Voltage of Single Layer Organic Solar Cells with Schottky Contacts: Effects of Molecular Energy Levels, Temperature and Thickness

International Nuclear Information System (INIS)

Rong-Hua, Li; Ying-Quan, Peng; Chao-Zhu, Ma; Run-Sheng, Wang; Hong-Wei, Xie; Ying, Wang; Wei-Min, Meng

2010-01-01

We numerically investigate the effects of the exciton generation rate G, temperature T, the active layer thickness d and the position of LUMO level E L related to the cathode work function W c at a given energy gap on the open-circuit voltage V oc of single layer organic solar cells with Schottky contact. It is demonstrated that open-circuit voltage increases concomitantly with the decreasing cathode work function W c for given anode work functions and exciton generation rates. In the case of given cathode and anode work functions, the open-circuit voltage first increases with the exciton generation rate and then reaches a saturation value, which equals to the built-in voltage. Additionally, it is worth noting that a significant improvement to V oc could be made by selecting an organic material which has a relative high LUMO level (low |E L | value). However, V oc decreases as the temperature increases, and the decreasing rate reduces with the enhancement of exciton generation rate. Our study also shows that it is of no benefit to improve the open-circuit voltage by increasing the device thickness because of an enhanced charge recombination in thicker devices. (cross-disciplinary physics and related areas of science and technology)
Molecular design of photovoltaic materials for polymer solar cells: toward suitable electronic energy levels and broad absorption.

Science.gov (United States)

Li, Yongfang

2012-05-15

(DTS), or indacenodithiophene (IDT) donor unit and benzothiadiazole (BT), thienopyrrole-dione (TPD), or thiazolothiazole (TTz) acceptor units. The BDT unit with two thienyl conjugated side chains is a highly promising unit in constructing high-efficiency copolymer donor materials. The electron-withdrawing groups of ester, ketone, fluorine, or sulfonyl can effectively tune the HOMO energy levels downward. To improve the performance of fullerene derivative acceptors, researchers will need to strengthen absorption in the visible spectrum, upshift the LUMO (the lowest unoccupied molecular orbital) energy level, and increase the electron mobility. [6,6]-Phenyl-C(71)-butyric acid methyl ester (PC(70)BM) is superior to [6,6]-phenyl-C(61)-butyric acid methyl ester (PCBM) because C(70) absorbs visible light more efficiently. Indene-C(60) bisadduct (ICBA) and Indene-C(70) bisadduct (IC(70)BA) show 0.17 and 0.19 eV higher LUMO energy levels, respectively, than PCBM, due to the electron-rich character of indene and the effect of bisadduct. ICBA and IC(70)BA are excellent acceptors for the P3HT-based PSCs.
Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer.

Science.gov (United States)

Almeida, Michell O; Barros, Daiane A S; Araujo, Sheila C; Faria, Sergio H D M; Maltarollo, Vinicius G; Honorio, Kathia M

2017-09-05

Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O 15 (donor NBO) and BD* (π) N 1 -H 10 (acceptor NBO), being that the value of this interaction is 7.72kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment. Copyright © 2017 Elsevier B.V. All rights reserved.
HOMO-LUMO analysis of multi walled carbon nanotubes doped Tetrafluoro Phthalate crystals for nonlinear optical applications

Science.gov (United States)

Latha, B.; Kumaresan, P.; Nithiyanantham, S.; Sampathkumar, K.

2018-01-01

The MWCNTs doped Tetrafluoro Phthalate (C6H2F4O4) precious stones are constantly having higher transmission rate contrasted with immaculate Tetrafluoro Phthalate crystal. The dependability of Tetrafluoro Phthalate crystal was enhanced by doping MWCNTs.The basic, synthetic, optical, mechanical and non-direct optical properties of the doped precious crystals were dissected with the portrayal concentrates, for example, powder XRD, FT-IR, UV-Visible, Hardness and SHG estimations individually. The dopants are relied upon to substitute the carbon iotas in the Tetrafluoro Phthalate grid because of their change of valency and in addition vicinity of ionic sweep. The strength and charge delocalization of the particle were additionally concentrated on by characteristic security orbital (NBO) examination. The HOMO-LUMO energies depict the charge exchange happens inside the atom. Atomic electrostatic potential has been dissected. The SHG productivity of the immaculate and colors doped TFP crystals were additionally contemplated utilizing Nd:YAG Q-exchanged laser.
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

Science.gov (United States)

Saravanan, S; Balachandran, V

2014-09-15

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. Copyright © 2014 Elsevier B.V. All rights reserved.
Structural, Spectroscopic (FT-IR, Raman and NMR, Non-linear Optical (NLO, HOMO-LUMO and Theoretical (DFT/CAM-B3LYP Analyses of N-Benzyloxycarbonyloxy-5-Norbornene-2,3-Dicarboximide Molecule

Directory of Open Access Journals (Sweden)

Nuri ÖZTÜRK

2018-02-01

Full Text Available The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5 molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies. Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI groups of the title compound. The structural geometric optimizations, vibrational wavenumbers, NMR chemical shifts (in vacuum and chloroform and HOMO-LUMO analyses for all conformers of the title molecule have been done with DFT/CAM-B3LYP method at the 6-311++G(d,p basis set. Additionally, based on the calculated HOMO and LUMO energy values, some molecular properties such as ionization potential (I, electron affinity (A, electronegativity (χ, chemical hardness (h, chemical softness (z, chemical potential (μ and electrophilicity index (w parameters are determined for all conformers. The non-linear optical (NLO properties have been studied for the title molecule. We can say that the experimental spectral data are in accordance with calculated values.
Electro-optical and charge injection investigations of the donor-π-acceptor triphenylamine, oligocene–thiophene–pyrimidine and cyanoacetic acid based multifunctional dyes

Directory of Open Access Journals (Sweden)

Ahmad Irfan

2015-10-01

Full Text Available The corner stone of present study is to tune the electro-optical and charge transport properties of donor-bridge-acceptor (D-π-A triphenylamine (TPA derivatives. In the present investigation, an electron deficient moiety (pyrimidine, electron-rich moiety (thiophene and oligocene (benzene, naphthalene, anthracene, tetracene and pentacene have been incorporated as π-spacer between the donor TPA unit and cyanoacetic acid acceptor and anchoring group. The elongation of bridge usually affects the energy levels, i.e., higher the highest occupied molecular orbital (HOMO while lower the lowest unoccupied molecular orbital (LUMO thus reduces the HOMO–LUMO energy gap. The lowered LUMO energy levels of cyano-{2-[6-(4-diphenylamino-phenyl-pyrimidin-4-yl]-tetraceno[2,3-b]thiophen-8-yl}-acetic acid (TPA-PTT4 and cyano-{2-[6-(4-diphenylamino-phenyl-pyrimidin-4-yl]-pentaceno[2,3-b]thiophen-9-yl}-acetic acid (TPA-PPT5 dyes revealed that electron injected from dye to semiconductor surface might be auxiliary stable resulting in impediment of quenching. The broken co-planarity between the π-spacer conceiving LUMO and the TPA moiety would help to impede the recombination process. Moreover, it is expected that TPA derivatives with the tetracenothiophene and pentacenothiophene moieties as π-bridge would show better photovoltaic performance due to lowered LUMO energy level, higher electronic coupling constant, light harvesting efficiency and electron injection values.
Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

Science.gov (United States)

Moral, Mónica; Granadino-Roldán, José Manuel; Garzón, Andrés; García, Gregorio; Fernández-Gómez, Manuel

2011-01-01

The present study reports on the variation of some structural and electronic properties related to the electron conductivity for the series of diphenylazines represented by the formula Ph sbnd (C 2+nN 4-nH n) sbnd Ph, n = 0 - 4. Properties such as planarity, aromaticity, HOMO → LUMO excitation energy, electron affinity, LUMO level energy, reorganization energy and electron coupling between neighboring molecules in the crystal were analyzed from a theoretical perspective as a function of the number of nitrogen atoms in the molecular structure. As a result, the planarity, aromaticity and electron affinity increase with the number of N atoms in the central ring while the HOMO → LUMO excitation energy and LUMO levels diminish. It is worth noting that up to n = 3, the frontier orbitals appear delocalized throughout the whole system while for n = 4 the localized character of the LUMO might explain the increase in the reorganization energy and thus the higher difficulty to delocalize the excess of negative charge. Electron coupling between neighboring molecules was also estimated on the basis of the energy splitting in dimer method and the reported crystal structures for some of the studied molecules. Accordingly, the highest | t12| value was obtained for Ph 2T N3 (0.06 eV) while Ph 2Tz should be the most advantageous candidate of the series in terms of electron injection.
Molecular self assembly and chiral recognition of copper octacyanophthalocyanine on Au(111): Interplay of intermolecular and molecule-substrate interactions.

Science.gov (United States)

Sk, Rejaul; Dhara, Barun; Miller, Joel; Deshpande, Aparna

Submolecular resolution scanning tunneling microscopy (STM) of copper octacyanophthalocyanine, CuPc(CN)8, at 77 K demonstrates that these achiral molecules form a two dimensional (2D) tetramer-based self-assembly upon evaporation onto an atomically flat Au(111) substrate. They assemble in two different structurally chiral configurations upon adsorption on Au(111). Scanning tunneling spectroscopy (STS),acquired at 77 K, unveils the HOMO and LUMO energy levels of this self-assembly. Voltage dependent STM images show that each molecule in both the structurally chiral configurations individually becomes chiral by breaking the mirror symmetry due to the enhanced intermolecular dipolar coupling interaction at the LUMO energy while the individual molecules remain achiral at the HOMO energy and within the HOMO-LUMO gap. At the LUMO energy, the handedness of the each chiral molecule is decided by the direction of the dipolar coupling interaction in the tetramer unit cell. This preference for LUMO energy indicates that this chirality is purely electronic in nature and it manifests on top of the organizational chirality that is present in the self-assembly independent of the orbital energy. Supported by IISER Pune and DAE-BRNS, India (Project No. 2011/20/37C/17/BRNS).
First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

Energy Technology Data Exchange (ETDEWEB)

Li, Yang; Tu, Xingchen; Wang, Hao; Hou, Shimin, E-mail: smhou@pku.edu.cn [Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871 (China); Sanvito, Stefano [School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2 (Ireland)

2015-04-28

The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green’s function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.
First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

KAUST Repository

Li, Yang

2015-04-28

© 2015 AIP Publishing LLC. The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green\\'s function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.
First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

KAUST Repository

Li, Yang; Tu, Xingchen; Wang, Hao; Sanvito, Stefano; Hou, Shimin

2015-01-01

© 2015 AIP Publishing LLC. The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.
Electronic properties of an organic molecule within MCM-41 host: a spectroscopic and theoretical study toward elucidating the variation in band gaps of the guest species

CERN Document Server

Zhang, L Z; Tang Guo Qing; Liao Dai Zhen

2003-01-01

An organic molecule salicylidene-1,2-ethanediamine 1, has been encapsulated in the nanocavities of MCM-41 and this nanocomposite material has been investigated by X-ray diffraction, absorption and emission spectroscopy. Results from the spectroscopic measurements show that the bathochromic shift of the 0-0 transitions is correlated with the reduction of the HOMO-LUMO band gap accompanying by the energy changes of the frontier orbitals. Theoretical studies indicate that the energy levels of HOMO and LUMO increase when 1 is confined, and the HOMO is more sensitive than the LUMO.
Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors.

Science.gov (United States)

Purushotham, Uppula; Sastry, G Narahari

2013-04-14

Elaborate and exhaustive first principles calculations were carried out to screen the novel properties of a series of acene fused buckybowls. The acene fused compounds exhibit hole transport property due to their higher electron injection and lower hole transport barrier relative to the work function potential of Au electrodes. The higher HOMO and lower LUMO energy levels suggest lower hole and electron injection barriers of F and CN substituted and boron doped bowls which indicates ambipolar property of these bowls. The dicyano substituted pentacene fused bowls show only electron transport property with lower LUMO (-4.26 eV to -4.27 eV) and higher HOMO (-5.56 eV to -5.90 eV) energy levels. High electron affinity (>2.80 eV) and low LUMO energy (semiconductors.
Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

International Nuclear Information System (INIS)

Moral, Monica; Granadino-Roldan, Jose Manuel; Garzon, Andres; Garcia, Gregorio; Fernandez-Gomez, Manuel

2011-01-01

Research highlights: → Planarity and aromaticity increase when increasing the number of N atoms. → HOMO → LUMO excitation energy decreases when increasing the number of N atoms. → AEA increases stepwise with the number of N atoms up to 1.51 eV for Ph 2 Tz. → Ph 2 Tz becomes the best candidate of the series in terms of electron injection. → Ph 2 T N3 seems to be the best candidate in terms of electron transport. - Abstract: The present study reports on the variation of some structural and electronic properties related to the electron conductivity for the series of diphenylazines represented by the formula Ph-(C 2+n N 4-n H n )-Ph, n = 0 - 4. Properties such as planarity, aromaticity, HOMO → LUMO excitation energy, electron affinity, LUMO level energy, reorganization energy and electron coupling between neighboring molecules in the crystal were analyzed from a theoretical perspective as a function of the number of nitrogen atoms in the molecular structure. As a result, the planarity, aromaticity and electron affinity increase with the number of N atoms in the central ring while the HOMO → LUMO excitation energy and LUMO levels diminish. It is worth noting that up to n = 3, the frontier orbitals appear delocalized throughout the whole system while for n = 4 the localized character of the LUMO might explain the increase in the reorganization energy and thus the higher difficulty to delocalize the excess of negative charge. Electron coupling between neighboring molecules was also estimated on the basis of the energy splitting in dimer method and the reported crystal structures for some of the studied molecules. Accordingly, the highest |t 12 | value was obtained for Ph 2 T N3 (0.06 eV) while Ph 2 Tz should be the most advantageous candidate of the series in terms of electron injection.

Electronic structure of ClAlPc/pentacene/ITO interfaces studied by using soft X-ray spectroscopy

International Nuclear Information System (INIS)

Cho, Sangwan; Lee, Sangho; Kim, Minsoo; Heo, Nari; Lee, Geunjeong; Smith, Kevin E.

2014-01-01

The interfacial electronic structure of a bilayer of chloroaluminum phthalocyanine (ClAlPc) and pentacene grown on indium tin oxide (ITO) has been studied using synchrotron-radiation-excited photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the pentacene layer and the lowest unoccupied molecular orbital (LUMO) level of the ClAlPc layer (E D HOMO - E A LUMO ) was determined and compared with that of C 60 / pentacene bilayers. The E D HOMO - E A LUMO of a heterojunction with ClAlPc was found to be 1.3 eV while that with C 60 was 0.9 eV. This difference is discussed in terms of the difference in the ionization energy of each acceptor materials. We also obtained the complete energy level diagrams of both ClAlPc/pentacene/ITO and C 60 /pentacene/ITO.
Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

DEFF Research Database (Denmark)

García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

2010-01-01

Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...
Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO-LUMO analysis

Science.gov (United States)

Arjunan, V.; Santhanam, R.; Sakiladevi, S.; Marchewka, M. K.; Mohan, S.

2013-04-01

Experimental and theoretical investigations on the molecular structural, electronic and the vibrational characteristics of 4-hydroxy-1-thiocoumarin are presented. Conformational analysis was carried out to obtain the more stable configuration of the compound. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p), 6-31G(d,p), cc-pVTZ basic sets and B3PW91 method with 6-311++G(d,p) basis set and are compared with FTIR and FT-Raman spectral data recorded in the region of 4000-400 and 4000-100 cm-1, respectively. The total electron density and molecular electrostatic potential surfaces of the molecule were constructed to display electrostatic potential (electron + nuclei) distribution. The electronic properties HOMO and LUMO energies were measured. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated by using the Gauge-Independent Atomic Orbital (GIAO) method and analyzed. The picture of localized bonds and lone pairs, stabilization energy of the delocalization of electrons, the charge and hybridisation of the atoms of 4-hydroxy-1-thiocoumarin were clearly explained by NBO analysis.
Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

Science.gov (United States)

Mıhçıokur, Özlem; Özpozan, Talat

2017-12-01

Oxindole and its derivatives have wide applications in different industries such as in synthetic & natural fibers, dyes for hair and plastic materials in addition to their biological importance. In the present study, one of the oxindole derivatives, N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (Sunitinib), which is used as an anti-cancer drug, was investigated in terms of structural, vibrational spectroscopic and theoretical analysis. The calculations have been performed for gaseous, aqueous and DMSO phases, respectively. Potential Energy Surface (PES) scan has been carrried out to obtain the most stable structures of all the phases of the title molecule using B3LYP/6-31G(d,p) level and the geometrical variations among them are discussed. The solvent effect for Sunitinib in aqueous and DMSO phases have been performed by means of the self-consistent recognition reaction field (SCRF) method as implemented in the integral equation formalism polarized continuum model (IEFPCM). On the other hand, NBO analysis has been carried out to understand probable hydrogen bonding sites and charge transfers. Additionally, the HOMO and the LUMO energies are calculated using B3LYP/6-31G(d,p) to determine the intra molecular charge transfers (ICT) within the molecule and the kinetic stabilities for each phases. The molecular electrostatic potential surface (MESP) has been plotted over the optimized structure to estimate the reactive sites of electrophilic and nucleophilic attacks regarding Sunitinib molecule. The potential energy distribution (PED) has been calculated using VEDA4 program and vibrational assignments of the experimental spectra (IR & Raman) have been elucidated by means of the calculated vibrational spectra. The observed vibrational spectra of Sunitinib is compared with the calculated spectra obtained by using B3LYP functional both with 6-31G(d,p) and 6-311++G(d,p) basis sets. Theoretical results
Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory

Science.gov (United States)

Renjith, R.; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Thiemann, Thies; Van Alsenoy, Christian

2014-10-01

Anthraquinone derivatives are most important class of a system that absorb in the visible region. Infrared and Raman spectroscopic analyses were carried out on 1,4-bis(4-formylphenyl)anthraquinone. The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian09 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. A computation of the first hyperpolarizability of the compound indicates that this class of substituted anthraquinones may be a good candidate as a NLO material. Optimized geometrical parameters of the compound are in agreement with similar reported structures. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis.
Electronic Structure of ClAlPc/pentacene/ITO Interfaces Studied by Using Soft X-ray Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Cho, Sang Wan [Yonsei Univ., Wonju (Korea); Lee, Sangho [Yonsei Univ., Wonju (Korea); Kim, Minsoo [Yonsei Univ., Wonju (Korea); Heo, Nari [Yonsei Univ., Wonju (Korea); Lee, Geunjeong [Yonsei Univ., Wonju (Korea); Smith, Kevin E. [Boston Univ., MA (United States)

2014-12-06

The interfacial electronic structure of a bilayer of chloroaluminum phthalocyanine (ClAlPc) and pentacene grown on indium tin oxide (ITO) has been studied using synchrotron-radiation-excited photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the pentacene layer and the lowest unoccupied molecular orbital (LUMO) level of the ClAlPc layer (E HOMO ^D - E LUMO ^A ) was determined and compared with that of C₆₀/pentacene bilayers. The E HOMO ^D - E LUMO ^A of a heterojunction with ClAlPc was found to be 1.3 eV while that with C₆₀ was 0.9 eV. This difference is discussed in terms of the difference in the ionization energy of each acceptor materials. We also obtained the complete energy level diagrams of both ClAlPc/pentacene/ITO and C₆₀/pentacene/ITO.
Electronic structure of ClAlPc/pentacene/ITO interfaces studied by using soft X-ray spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Cho, Sangwan; Lee, Sangho; Kim, Minsoo; Heo, Nari; Lee, Geunjeong [Yonsei University, Wonju (Korea, Republic of); Smith, Kevin E. [Boston University, Boston, MA (United States)

2014-11-15

The interfacial electronic structure of a bilayer of chloroaluminum phthalocyanine (ClAlPc) and pentacene grown on indium tin oxide (ITO) has been studied using synchrotron-radiation-excited photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the pentacene layer and the lowest unoccupied molecular orbital (LUMO) level of the ClAlPc layer (E{sup D}{sub HOMO} - E{sup A}{sub LUMO}) was determined and compared with that of C{sub 60}/ pentacene bilayers. The E{sup D}{sub HOMO} - E{sup A}{sub LUMO} of a heterojunction with ClAlPc was found to be 1.3 eV while that with C{sub 60} was 0.9 eV. This difference is discussed in terms of the difference in the ionization energy of each acceptor materials. We also obtained the complete energy level diagrams of both ClAlPc/pentacene/ITO and C{sub 60}/pentacene/ITO.
Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods.

Science.gov (United States)

Shahidha, R; Al-Saadi, Abdulaziz A; Muthu, S

2015-01-05

The FTIR (4000-400 cm(-1)), FT-Raman (4000-100 cm(-1)) and UV-Visible (400-200 nm) spectra of midodrine were recorded in the condensed state. The complete vibrational frequencies, optimized geometry, intensity of vibrational bands and atomic charges were obtained by using Density Functional Theory (DFT) with the help of 6-311++G(d,p) basis set. The first order hyperpolarizability (β) and related properties (μ, α and Δα) of this molecular system were calculated by using DFT/6-311++G(d,p) method based on the finite-field approach. The assignments of the vibrational spectra have been carried out with the help of Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force methodology. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. From the recorded UV-Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT in water and gas methods using 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. Besides MEP, NLO and thermodynamic properties were also calculated and interpreted. The electron density-based local reactivity descriptor such as Fukui functions was calculated to explain the chemical selectivity or reactivity site in midodrine. Copyright © 2014 Elsevier B.V. All rights reserved.
Interfacial electronic structure of C{sub 60}/ZnPc/AZO on photoemission spectroscopy for organic photovoltaic applications

Energy Technology Data Exchange (ETDEWEB)

Heo, Nari; Kim, Yoonsu; Jung, Yunwoo; Cheon, Suyoung; Cho, Soohaeng [Department of Physics, Yonsei University, Wonju 220-710 (Korea, Republic of); Cho, Sang Wan, E-mail: dio8027@yonsei.ac.kr [Department of Physics, Yonsei University, Wonju 220-710 (Korea, Republic of); Park, Soohyung; Yi, Yeonjin [Institute of Physics and Applied Physics, Yonsei University, Seoul 120-749 (Korea, Republic of); Smith, Kevin E. [Department of Physics, Boston University, 590 Commonwealth Ave, Boston, MA 02215 (United States)

2016-10-20

Highlights: • The electronic structure of a bilayer on AZO has been evaluated by UPS and XPS. • The energy difference between the ZnPc HOMO and the C{sub 60} LUMO was determined. • The result is discussed in terms of the work function and resistivity of each TCO. - Abstract: The interfacial electronic structure of a bilayer of fullerene (C{sub 60}) and zinc phthalocyanine (ZnPc) grown on aluminum-doped zinc oxide (AZO) substrates has been evaluated by X-ray and ultraviolet photoemission spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the ZnPc layer and the lowest unoccupied molecular orbital (LUMO) level of the C{sub 60} layer (E{sup D}{sub HOMO} − E{sup A}{sub LUMO}) was determined and compared to that grown on an indium tin oxide (ITO) substrate. The E{sup D}{sub HOMO} − E{sup A}{sub LUMO} value of the heterojunction on AZO was 1.4 eV, while that on ITO was 1.1 eV. This result is discussed in terms of the differences of the work function and resistivity of each transparent conductive oxide. We also obtained complete energy level diagrams of C{sub 60}/ZnPc/AZO and C{sub 60}/ZnPc/ITO.
Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Electrochemical data indicate that the dyes possess relatively low–lying LUMO levels in the range −3.29 to −3.43 eV. The thermal stability observed for these compounds suggests their use under ambient conditions. The in–built donor– acceptor architecture and HOMO–LUMO energies were further rationalized using DFT ...
Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles

International Nuclear Information System (INIS)

Risko, C.; Zojer, E.; Brocorens, P.; Marder, S.R.; Bredas, J.L.

2005-01-01

We report on a detailed quantum-chemical comparison of the electronic structures, vertical electron affinities, and intramolecular reorganization energies for bis-aryl substituted dioxaborine, oxadiazole, and silole derivatives. The results indicate that the HOMO and LUMO energies of the substituted compounds can be tuned on the order of 2-3 eV via minor changes in the substitution patterns, with the HOMO and LUMO levels for the dioxaborine derivatives consistently the most energy stabilized. Additionally, large vertical electron affinities and comparable intramolecular reorganization energies confirm that dioxaborine systems are interesting candidates for electron transport materials
The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

Science.gov (United States)

Karabacak, M.; Cinar, M.; Kurt, M.; Poiyamozhi, A.; Sundaraganesan, N.

2014-01-01

The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule.
Bay-annulated indigo (BAI) as an excellent electron accepting building block for high performance organic semiconductors

Science.gov (United States)

Liu, Yi; He, Bo; Pun, Andrew

2015-11-24

A novel electron acceptor based on bay-annulated indigo (BAI) was synthesized and used for the preparation of a series of high performance donor-acceptor small molecules and polymers. The resulting materials possess low-lying LUMO energy level and small HOMO-LUMO gaps, while their films exhibited high crystallinity upon thermal treatment, commensurate with high field effect mobilities and ambipolar transfer characteristics.
LUMOS - A Sensitive and Reliable Optode System for Measuring Dissolved Oxygen in the Nanomolar Range

DEFF Research Database (Denmark)

Lehner, Philipp; Larndorfer, Christoph; Garcia-Robledo, Emilio

2015-01-01

Most commercially available optical oxygen sensors target the measuring range of 300 to 2 mu mol L-1. However these are not suitable for investigating the nanomolar range which is relevant for many important environmental situations. We therefore developed a miniaturized phase fluorimeter based...... for read out of less sensitive optical oxygen sensors based on the same or similar indicator dyes, for example for monitoring oxygen at physiological conditions. The presented sensor system exhibits lower noise, higher resolution and higher sensitivity than the electrochemical STOX sensor previously used...... measurement system called the LUMOS (Luminescence Measuring Oxygen Sensor). It consists of a readout device and specialized "sensing chemistry" that relies on commercially available components. The sensor material is based on palladium(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorphenyl)-porphyrin embedded...
Development of Low Energy Gap and Fully Regioregular Polythienylenevinylene Derivative

Directory of Open Access Journals (Sweden)

Tanya M. S. David

2014-01-01

Full Text Available Low energy gap and fully regioregular conjugated polymers find its wide use in solar energy conversion applications. This paper will first briefly review this type of polymers and also report synthesis and characterization of a specific example new polymer, a low energy gap, fully regioregular, terminal functionalized, and processable conjugated polymer poly-(3-dodecyloxy-2,5-thienylene vinylene or PDDTV. The polymer exhibited an optical energy gap of 1.46 eV based on the UV-vis-NIR absorption spectrum. The electrochemically measured highest occupied molecular orbital (HOMO level is −4.79 eV, resulting in the lowest unoccupied molecular orbital (LUMO level of −3.33 eV based on optical energy gap. The polymer was synthesized via Horner-Emmons condensation and is fairly soluble in common organic solvents such as tetrahydrofuran and chloroform with gentle heating. DSC showed two endothermic peaks at 67°C and 227°C that can be attributed to transitions between crystalline and liquid states. The polymer is thermally stable up to about 300°C. This polymer appears very promising for cost-effective solar cell applications.
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

Science.gov (United States)

Raja, M.; Raj Muhamed, R.; Muthu, S.; Suresh, M.

2017-08-01

The title compound, (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide (15BHS) was synthesized and characterized by FT-IR, FT-Raman, UV, 1HNMR and 13CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory(DFT) B3LYP method with 6-311++G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. To study the biological activity of the investigation molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with different antifungal proteins. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 15BHS at different temperatures have been calculated.
Conformational stability, spectroscopic and computational studies, HOMO-LUMO, NBO, ESP analysis, thermodynamic parameters of natural bioactive compound with anticancer potential of 2-(hydroxymethyl)anthraquinone.

Science.gov (United States)

Balachandran, V; Karpagam, V; Revathi, B; Kavimani, M; Ilango, G

2015-11-05

Natural product drugs play a dominant role in pharmaceutical care. Nature is an attractive source of new therapeutic candidate compounds as a tremendous chemical diversity is found in millions of species of plants, animals, marine organism and micro-organism. A antifungal activity against important opportunist micro-organism and against those involved in superficial mycosis, all from nosocomial origin. The acute in vitro cytotoxicity evaluation of each anthraquinone (AQ) isolated from these bioactive extracts, on a mammalian eukaryotic cell line (Vero cells), allowed us to establish the non-cytotoxic concentration range, which was used to evaluate the anti-microbial effect. A comprehensive ab initio calculation using the DFT/6-31+G(d) level theory showed that 2-(hydroxymethyl)anthraquinone can exist in four possible conformations, which can interchange through the OH group on the five-membered ring. Density functional theory calculations were used to predict the vibrational frequencies and to help in normal mode, assignments. Furthermore, a natural bond orbital analysis was performed describing each hydrogen bond as donor accepter interaction. The Fourier transform infrared spectra (4000-400 cm(-1)) and the Fourier transform Raman spectra (3500-100 cm(-1)) of the HMA in the solid space have been recorded. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The calculated ESP contour map shows the electrophilic and nucleophilic region of the molecule. Copyright © 2015 Elsevier B.V. All rights reserved.
Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods.

Science.gov (United States)

Venkata Prasad, K; Samatha, K; Jagadeeswara Rao, D; Santhamma, C; Muthu, S; Mark Heron, B

2015-01-01

The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (μ) and the first-order hyperpolarizability (β) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone. Copyright © 2015 Elsevier B.V. All rights reserved.
Electrochemical structures and states of tetraphenylgermoles

International Nuclear Information System (INIS)

Park, Y. H.; Shin, Y. H.; Kim, Y. M.

2010-01-01

The electronic structures of two germoles (1,1-dihydro-2,3,4,5-tetraphenylgermole (DHG) and 1,1-dimethyl-2,3,4,5-tetraphenylgermole (DMG)) are investigated by using density functional theory (DFT) calculations, which indicate that both the highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) are mainly localized in the germole ring and in the two phenyl groups at the 3,5-positions. These compounds are of interest as emissive layers for organic light emitting devices as they posses relatively low LUMO energy levels while maintaining high HOMO-LUMO optical gaps.
A theoretical study of carbohydrates as corrosion inhibitors of iron

Energy Technology Data Exchange (ETDEWEB)

Khalil, Salim M.; Ali, Nozha M. [Libyan Academy for Graduate Studies, Tripoli (Libyan Arab Jamahiriya). Chemistry Dept.; Ali-Shattle, Elbashir E. [Tripoli Univ. (Libyan Arab Jamahiriya). Chemistry Dept.

2013-08-15

The inhibitive effect of fructose, glucose, lactose, maltose, and sucrose against the iron corrosion is investigated using density functional theory at the B3LYP/6-31 G level (d) to search the relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest occupied molecular orbital (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO-HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index are reported. The inhibition efficiency of the investigated carbohydrates follows the trend: maltose < sucrose < lactose < fructose < glucose. (orig.)

Electrochemical and DFT studies of {beta}-amino-alcohols as corrosion inhibitors for brass

Energy Technology Data Exchange (ETDEWEB)

Gao, Guo [State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116012 (China)]. E-mail: gaogaoguoguo@yahoo.com.cn; Liang, Chenghao [State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116012 (China); Electromechanics and Materials Engineering College, Dalian Maritime University, Dalian 116026 (China)

2007-03-20

The electrochemical performance of 1-diethylamino-propan-2-ol (EAP) and 1,3-bis-diethylamino-propan-2-ol (DEAP) for brass in simulated atmospheric water is evaluated by potentiodynamic curves and electrochemical impedance spectroscopy (EIS). The experimental results show that the investigated compounds, which can effectively retard the anodic dissolution of brass, are anodic inhibitors. Furthermore, the inhibition efficiency of DEAP is higher than that of EAP at the same concentration. This observation is supported by density functional theoretical (DFT) parameters such as the highest occupied molecule energy level (E {sub HOMO}), the lowest unoccupied molecule energy level (E {sub LUMO}), the energy difference ({delta}E) between E {sub HOMO} and E {sub LUMO}, Mulliken charges and the HOMO orbital.
Quantum chemical study, spectroscopic investigations, NBO and HOMO-LUMO analyses of 3-aminoquinoline (3AQ) and [Ag(3AQ)2(TCA)] complex (TCA = Trichloroacetate)

Science.gov (United States)

Soliman, Saied M.; Kassem, Taher S.; Badr, Ahmed M. A.; Abu Youssef, Morsy A.; Assem, Rania

2014-09-01

The new [Ag(3AQ)2(TCA)]; (3AQ = 3-aminoquinoline and TCA = Trichloroacetate) complex is synthesized and characterized using elemental analysis, FTIR, NMR and mass spectroscopy. The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) 1H chemical shift values of the free and coordinated 3AQ in the ground state have been calculated by using DFT/B3LYP method. The TD-DFT results of the [Ag(3AQ)2(TCA)] complex showed a π-π* transition band at 240.3-242.6 nm (f = 0.1334-0.1348) which has longer wavelength and lower absorption intensity than that for the free 3AQ (233.2 nm, f = 0.3958). Dipole moment, polarizability and HOMO-LUMO gap values predicted better nonlinear optical properties (NLO) for the [Ag(3AQ)2(TCA)] than the 3AQ ligand. NBO analysis has been used to predict the most accurate Lewis structure of the studied molecules. The energies of the different intramolecular charge transfer (ICT) interactions within the studied molecules were estimated using second order perturbation theory.
Atomic energy levels and Grotrian diagrams

CERN Document Server

Bashkin, Stanley

1975-01-01

Atomic Energy Levels and Grotrian Diagrams, Volume I: Hydrogen I - Phosphorus XV presents diagrams of various elements that show their energy level and electronic transitions. The book covers the first 15 elements according to their atomic number. The text will be of great use to researchers and practitioners of fields such as astrophysics that requires pictorial representation of the energy levels and electronic transitions of elements.
Is there an optimum level for renewable energy?

International Nuclear Information System (INIS)

Moriarty, Patrick; Honnery, Damon

2011-01-01

Because continued heavy use of fossil fuel will lead to both global climate change and resource depletion of easily accessible fuels, many researchers advocate a rapid transition to renewable energy (RE) sources. In this paper we examine whether RE can provide anywhere near the levels of primary energy forecast by various official organisations in a business-as-usual world. We find that the energy costs of energy will rise in a non-linear manner as total annual primary RE output increases. In addition, increasing levels of RE will lead to increasing levels of ecosystem maintenance energy costs per unit of primary energy output. The result is that there is an optimum level of primary energy output, in the sense that the sustainable level of energy available to the economy is maximised at that level. We further argue that this optimum occurs at levels well below the energy consumption forecasts for a few decades hence. - Highlights: → We need to shift to renewable energy for climate change and fuel depletion reasons. → We examine whether renewable energy can provide the primary energy levels forecast. → The energy costs of energy rise non-linearly with renewable energy output. → There is thus an optimum level of primary energy output. → This optimum occurs at levels well below future official energy use forecasts.
Photoinduced charge and energy transfer in dye-doped conjugated polymers

International Nuclear Information System (INIS)

Veldman, Dirk; Bastiaansen, Jolanda J.A.M.; Langeveld-Voss, Bea M.W.; Sweelssen, Joergen; Koetse, Marc M.; Meskers, Stefan C.J.; Janssen, Rene A.J.

2006-01-01

Conjugated polymer-molecular dye blends of MDMO-PPV (poly[2-methoxy-5-(3',7'-dimethyloctyloxy)-1,4-phenylenevinylene]) and PF1CVTP (poly[9,9-dioctylfluorene-2,7-diyl-alt-2,5-bis(2-thienyl-1-cyanovinyl) -1-(3',7= '-dimethyloctyloxy)-4-methoxybenzene-5'',5''-diyl]) with three dipyrrometheneboron difluoride (bodipy) dyes were studied by (time-resolved) fluorescence and photoinduced absorption spectroscopy to determine quantitatively the relation between the electronic HOMO and LUMO levels and the occurrence of energy or charge transfer after optical excitation. We find that for MDMO-PPV photoinduced charge transfer to the dyes occurs, while photoexcitation of PF1CVTP exclusively results in energy transfer. The differences can be rationalized by assuming that the energy of the charge separated state is 0.33-0.45 eV higher than the energy determined from oxidation and reduction potentials of donor and acceptor, respectively. This provides an important design rule to identify appropriate materials for polymer solar cells that can have a high open-circuit voltage
Pentacene-based photodiode with Schottky junction

International Nuclear Information System (INIS)

Lee, Jiyoul; Hwang, D.K.; Park, C.H.; Kim, S.S.; Im, Seongil

2004-01-01

We have fabricated a metal/organic semiconductor Schottky photodiode based on Al/pentacene junction. Since the energy band gap of thin solid pentacene was determined to be 1.82 eV, as characterized by direct absorption spectroscopy, we measured spectral photoresponses on our Schottky photodiode in the monochromatic light illumination range of 325-650 nm applying a reverse bias of -2 V. The main features of photo-response spectra were found to shift from those of direct absorption spectra toward higher photon energies. It is because the direct absorption spectra mainly show exciton level peaks rather than the true highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps while the photo-response spectra clearly represents the true HOMO-LUMO gap. Our photo-response spectra reveal 1.97 eV as the HOMO-LUMO gap
Molecular structure, spectral studies, NBO, HOMO-LUMO profile, MEP and Mulliken analysis of 3β,6β-dichloro-5α-hydroxy-5α-cholestane

Science.gov (United States)

Alam, Mahboob; Park, Soonheum

2018-05-01

The synthesis of 3β,6β-dichloro-5α-hydroxy-5α-cholestane (in general, steroidal chlorohydrin or steroidal halohydrin) and theoretical study of the structure are reported in this paper. The individuality of chlorohydrin was confirmed by FT-IR, NMR, MS, CHN microanalysis and X-ray crystallography. DFT calculations on the titled molecule have been performed. The molecular structure and spectra explained by Gaussian hybrid computational analysis theory (B3LYP) are found to be in correlation with the experimental data obtained from the various spectrophotometric techniques. The theoretical geometry optimization data were compared with the X-ray data. The vibrational bands appearing in the FT-IR are assigned with accuracy using harmonic frequencies along with intensities and animated modes. Molecular properties like NBO, HOMO-LUMO analysis, chemical reactivity descriptors, MEP mapping and dipole moment have been dealt at same level of theory. The calculated electronic spectrum of chlorohydrin is interpreted on the basis of TD-DFT calculations.
SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL ...

African Journals Online (AJOL)

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unoccupied molecular orbital (LUMO) energy, HOMO-LUMO gap energy, RHF energy, some of important bond ..... Sobczak, J.M.; Glowiak, T.; Zio, J.J. Transition Met.Chem. ... Wiley-VCH: Velang GmbH, Weinheim (Germany); 2000. (b) Becke ...
Energy levels of 56Mn

DEFF Research Database (Denmark)

Van Assche, P. H. M.; Baader, H. A.; Koch, H. R.

1971-01-01

The low-energy spectrum of the 55Mn(n,γ)56 Mn reaction has been studied with a γ-diffraction spectrometer. These data allowed the construction of a level scheme for 56Mn with two previously unobserved doublets. High-energy γ-transitions to the low-energy states have been measured for different...
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

Science.gov (United States)

Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

2011-11-01

FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.
Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one

Science.gov (United States)

Uppal, Anshul; Pathania, Kamni; Khajuria, Yugal

2018-05-01

The structural, spectroscopic (Fourier Transform Infrared (FT-IR), Ultra-Violet Visible (UV-VIS)) and thermodynamic properties of 15, 16-epoxy-7b, 9a dihydroxylabdane-13(16), 14-dien-6-one were studied by using both experimental techniques and theoretical methods. The FTIR spectrum of the title compound was recorded in the spectral range 4000-400 cm-1. The UV-VIS spectrum was measured in the spectral range 190-800 nm. The quantum chemistry calculations have been performed to compute optimized geometry, molecular parameters, vibrational frequencies along with intensities using Hartree Fock (HF) theory and Density Functional Theory (DFT) with 6-31G basis set. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The temperature dependence of the thermodynamic properties like heat capacity, entropy and enthalpy of the optimized structure were obtained. Finally, a comparison between the experimental data and the calculated results presented a good agreement.
Substituted group and side chain effects for the porphyrin and zinc(II)–porphyrin derivatives: A DFT and TD-DFT study

International Nuclear Information System (INIS)

Tai, Chin-Kuen; Chuang, Wen-Hua; Wang, Bo-Cheng

2013-01-01

The DFT/B3LYP/LANL2DZ and TD-DFT calculations have been performed to generate the optimized structures, electronic and photo-physical properties for the porphyrin and zinc(II)–porphyrin (metalloporphyrin) derivatives. The substituted group and side chain effects for these derivatives are discussed in this study. According to the calculation results, the side chain moiety extends the π-delocalization length from the porphyrin core to the side chain moiety. The substituted group with a stronger electron-donating ability increases the energy level of highest occupied molecular orbital (E HOMO ). The side chain moiety with a lower resonance energy decreases E HOMO , the energy level of the lowest unoccupied molecular orbital (E LUMO ), and the energy gap (E g ) between HOMO and LUMO in the porphyrin and zinc(II)–porphyrin derivatives. The natural bonding orbital (NBO) analysis determines the possible electron transfer mechanism from the electron-donating to -withdrawing groups (the side chain moiety) in these porphyrin derivatives. The projected density of state (PDOS) analysis shows that the electron-donating group affects the electron density distribution in both HOMO and LUMO, and the side chain moiety influence the electron density distribution in LUMO. The calculated photo-physical properties (absorption wavelengths and the related oscillator strength, f) in dichloromethane environment for porphyrin and zinc(II)–porphyrin derivatives have been simulated by using the TD-DFT method within the Polarizable Continuum Model (PCM). The present of both of the substituted group and the side chain moiety in these derivatives results in a red shift and broadening of the range of the absorption peaks of the Q/Soret band as compared to porphin. -- Highlights: • Side chain moiety extends the π-delocalization for the porphyrins. • Substituted group increases the energy of highest occupied molecular orbital. • Side chain moiety influences the Q/Soret band of
State-level benefits of energy efficiency

International Nuclear Information System (INIS)

Tonn, Bruce; Peretz, Jean H.

2007-01-01

This paper describes benefits attributable to state-level energy efficiency programs. Nationwide, state-level energy efficiency programs have targeted all sectors of the economy and have employed a wide range of methods to promote energy efficiency. Standard residential and industrial programs typically identify between 20% and 30% energy savings in homes and plants, respectively. Over a 20-year period of time, an average state that aggressively pursues even a limited array of energy efficiency programs can potentially reduce total state energy use by as much as 20%. Well-designed energy efficiency programs can be expected to help overcome numerous barriers to the market penetration of energy efficient technologies and accelerate the market penetration of the technologies. Energy efficiency programs are cost-effective; typical benefit-cost ratios exceed 3:1 and are much higher when non-energy and macroeconomic benefits are included. Indeed, energy efficiency and associated programs and investments can create significant numbers of new jobs and enhance state tax revenues. Several states have incorporated energy efficiency into their economic development programs. It should also be noted that increasing amounts of venture capital are being invested in the energy sector in general and in specific technologies like solar power in particular. (author)
State-Level Benefits of Energy Efficiency

Energy Technology Data Exchange (ETDEWEB)

Tonn, Bruce Edward [ORNL

2007-02-01

This report describes benefits attributable to state-level energy efficiency programs. Nationwide, state-level energy efficiency programs have targeted all sectors of the economy and have employed a wide range of methods to promote energy efficiency. Standard residential and industrial programs typically identify between 20 to 30% energy savings in homes and plants, respectively. Over a 20 year period of time, an average state that aggressively pursues even a limited array of energy efficiency programs can potentially reduce total state energy use by as much as 20%. Benefit-cost ratios of effective energy efficiency programs typically exceed 3 to 1 and are much higher when non-energy and macroeconomic benefits are included. Indeed, energy efficiency and associated programs and investments can create significant numbers of new jobs and enhance state tax revenues. Several states have incorporated energy efficiency into their economic development programs. It should also be noted that increasing amounts of venture capital are being invested in the energy sector in general and in specific technologies like solar power in particular. Well-designed energy efficiency programs can be expected to help overcome numerous barriers to the market penetration of energy efficient technologies and accelerate the market penetration of the technologies.
Transport Gap and exciton binding energy determination in organic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Krause, Stefan; Schoell, Achim; Reinert, Friedrich; Umbach, Eberhard [University of Wuerzburg (Germany). Experimental Physics II; Casu, Benedetta [Inst. f. Physik. u. Theor. Chemie, Tuebingen (Germany)

2008-07-01

The transport gap of an organic semiconductor is defined as the energy difference between the HOMO and LUMO levels in the presence of a hole or electron, respectively, after relaxation has occurred. Its knowledge is mandatory for the optimisation of electronic devices based on these materials. UV photoelectron spectroscopy (UPS) and inverse photoelectron spectroscopy (IPES) are routinely applied to measure these molecular levels. However, the precise determination of the transport gap on the basis of the respective data is not an easy task. It involves fundamental questions about the properties of organic molecules and their condensates, about their reaction on the experimental probe, and on the evaluation of the spectroscopic data. In particular electronic relaxation processes, which occur on the time scale of the photo excitation, have to be considered adequately. We determined the transport gap for the organic semiconductors PTCDA, Alq3, DIP, CuPc, and PBI-H4. After careful data analysis and comparison to the respective values for the optical gap we obtain values for the exciton binding energies between 0.1-0.5 eV. This is considerably smaller than commonly believed and indicates a significant delocalisation of the excitonic charge over various molecular units.
Synthesis, Spectral, Electrochemical and Theoretical Investigation of ...

Indian Academy of Sciences (India)

chemsci

and thermal properties along with computed HOMO-LUMO energy levels were studied for the synthesized compounds. ... anthraquinone (Chart 1) and their photophysical, elec- ... Indolo[2,3-b]quinoxaline based dyes as n–type materials. 485.
Energy Levels of Hydrogen and Deuterium

Science.gov (United States)

SRD 142 NIST Energy Levels of Hydrogen and Deuterium (Web, free access) This database provides theoretical values of energy levels of hydrogen and deuterium for principle quantum numbers n = 1 to 200 and all allowed orbital angular momenta l and total angular momenta j. The values are based on current knowledge of the revelant theoretical contributions including relativistic, quantum electrodynamic, recoil, and nuclear size effects.
Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level

NARCIS (Netherlands)

Yaffe, O.; Qi, Y.; Scheres, L.M.W.; Puniredd, S.R.; Segev, L.; Ely, T.; Haick, H.; Zuilhof, H.; Vilan, A.; Kronik, L.; Kahn, A.; Cahen, D.

2012-01-01

We compare the charge transport characteristics of heavy-doped p(++)- and n(++)-Si-alkyl chain/Hg junctions. Based on negative differential resistance in an analogous semiconductor-inorganic insulator/metal junction we suggest that for both p(++)- and n(++)-type junctions, the energy difference
Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

International Nuclear Information System (INIS)

Wang, B.-C.; Liao, H.-R.; Chang, J.-C.; Chen Likey; Yeh, J.-T.

2007-01-01

Recently, triphenylamine (TPA), 4,4'-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4'-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results
Revised energy levels of singly ionized lanthanum

Science.gov (United States)

Güzelçimen, Feyza; Tonka, Mehdi; Uddin, Zaheer; Bhatti, Naveed Anjum; Windholz, Laurentius; Kröger, Sophie; Başar, Gönül

2018-05-01

Based on the experimental wavenumbers of 344 spectral lines from calibrated Fourier transform (FT) spectra as well as wavenumbers of 81 lines from the wavelength tables from literature, the energy of 115 fine structure levels of singly ionized lanthanum has been revised by weighted global fits. The classifications of the lines are provided by numerous previous investigations of lanthanum by different spectroscopic methods and authors. For the high accurate determination of the center of gravity wavenumbers from the experimental spectrum, the hyperfine constants of the involved levels have been taken into account, if possible. For the 94 levels with known hyperfine constants the accuracy of energy values is better than 0.01 cm-1. For 34 levels the magnetic dipole hyperfine constants A have been determined from FT spectra as part of this work. For four of these 34 levels even electric quadrupole hyperfine constants B could be estimated. For levels, which have experimentally unknown hyperfine constants and which are connected only by lines not found in the FT spectra but taken from literature, the uncertainties of energy values are about a factor of 10 higher. A list of all revised level energies together with a compilation of hyperfine structure data is given as well as a list of all lines used.

Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials

KAUST Repository

Al-Sehemi, Abdullah G.; Irfan, Ahmad; Asiri, Abdullah M.; Ammar, Yousry Ahmed

2012-01-01

Novel tricyanovinyl derived from hydrazones have been prepared by the reaction of tetracyanoethylene and phenylethylidene hydrazone, and these dyes showed absorption in the region of 539-650 nm. The dyes showed pronounced solvatochromic effects as the polarity of the solvents changed. The torsion in E isomer is smaller than Z and azo isomers of MBD1 and MBD2. The HOMOs are delocalized on whole of the molecule while LUMOs are distributed on the tricarbonitrile. The LUMO energies are above the conduction band of TiO 2 and HOMOs of the dyes are below the redox couple of MBD1 and MBD2. The HOMO energies, LUMO energies and HOMO-LUMO energy gap of MBD1 and MBD2 are almost same. The absorption spectra of both the dyes in different solvents are approximately same except in cyclohexane. © 2012 Elsevier B.V. All rights reserved.
Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials

KAUST Repository

Al-Sehemi, Abdullah G.

2012-06-01

Novel tricyanovinyl derived from hydrazones have been prepared by the reaction of tetracyanoethylene and phenylethylidene hydrazone, and these dyes showed absorption in the region of 539-650 nm. The dyes showed pronounced solvatochromic effects as the polarity of the solvents changed. The torsion in E isomer is smaller than Z and azo isomers of MBD1 and MBD2. The HOMOs are delocalized on whole of the molecule while LUMOs are distributed on the tricarbonitrile. The LUMO energies are above the conduction band of TiO 2 and HOMOs of the dyes are below the redox couple of MBD1 and MBD2. The HOMO energies, LUMO energies and HOMO-LUMO energy gap of MBD1 and MBD2 are almost same. The absorption spectra of both the dyes in different solvents are approximately same except in cyclohexane. © 2012 Elsevier B.V. All rights reserved.
Energy security issues at household level in India

International Nuclear Information System (INIS)

Jain, Garima

2010-01-01

Energy security at the household level implies ensuring assured and regular supply of clean energy fuels at an affordable price for various household activities. Threat to physical availability of clean energy fuels for cooking and lighting is determined through various indicators such as dependence on traditional fuels and limited access to clean fuels. Energy insecurity translates into various adverse social impacts. Financial threat to energy security is indicated by expenses incurred on energy fuels and affordability of clean fuels. Households spend a major portion of their income on acquiring energy fuels; however, due to high price of clean fuels, they continue to depend on traditional and inefficient fuels. There is an urgent need to address factors that pose a threat to energy security at the household level. In this regard, measures taken by the government agencies and other institutions are also reviewed. The paper also suggests the regulatory and policy interventions required to address the energy security issues at the household level.
Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

Science.gov (United States)

Vikramaditya, Talapunur; Lin, Shiang-Tai

2017-06-05

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

Directory of Open Access Journals (Sweden)

Zhi Cao

2010-01-01

Full Text Available Three organic dyes designed as molecular dyads were prepared that feature a common naphthalimide acceptor and N-aryl donors. One of these incorporated an additional cyanoacrylic acid linker and conjugated thiophene bridge inserted between donor and acceptor groups. Electrochemical and photochemical characterizations have been carried out on nanocrystalline TiO2 dye-sensitized solar cells which were fabricated with these dyes as the sensitizing component. HOMO and LUMO energies were also calculated using TDDFT methods and validated by the cyclic voltammetry method. A key finding from this study indicates that computational methods can provide energy values in close agreement to experimental for the N-aryl-naphthalimide system. Relative to HOMO/LUMO energy levels of N719, the dyes based on naphthalimide chromophore are promising candidates for metal-free DSSCs.
Electronic States of IC60BA and PC71BM

International Nuclear Information System (INIS)

Sheng Chun-Qi; Wang Peng; Shen Ying; Li Wen-Jie; Li Hong-Nian; Zhang Wen-Hua; Zhu Jun-Fa; Lai Guo-Qiao

2013-01-01

We investigate the electronic states of IC 60 BA and PC 71 BM using first-principles calculations and photoelectron spectroscopy (PES) measurements. The energy level structures for all possible isomers are reported and compared with those of C 60 , C 70 and PC 61 BM. The attachment of the side chains can raise the LUMO energies and decrease the HOMO-LUMO gaps, and thus helps to increase the power-conversion efficiency of bulk heterojunction solar cells. In the PES studies, we prepared IC 60 BA and PC 71 BM films on Si:H(111) substrates to construct adsorbate/substrate interfaces describable with the integer charge-transfer (ICT) model. Successful measurements then revealed that one of the most important material properties for an electron acceptor, the energy of the negative integer charge-transfer state (E ICT− ), is 4.31 eV below the vacuum level for PC 71 BM. The E ICT− of IC 60 BA is smaller than 4.14 eV
Singlet-triplet splittings from the virial theorem and single-particle excitation energies

Science.gov (United States)

Becke, Axel D.

2018-01-01

The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.
On the chemical enhancement in SERS

Science.gov (United States)

Jensen, Lasse

2012-12-01

In Surface-enhanced Raman scattering (SERS), the Raman signal of a molecule adsorbed on a metal surface is enhanced by many orders of magnitude. This provides a "finger-print" of molecules which can be used in ultrasensitive sensing devises. Here we present a time-dependent density functional theory (TDDFT) study of the molecule-surface chemical coupling in SERS. A systematic study of the chemical enhancement (CHEM) of meta-and para-substituted pyridines interacting with a small silver cluster (Ag20) is presented. We find that the magnitude of chemical enhancement is governed to a large extent by the energy difference between the highest occupied energy level (HOMO) of the metal and the lowest unoccupied energy level (LUMO) of the molecule. A two-state approximation shows that the enhancement scales roughly as (ωX/ω¯e)4, where accent="true">ω¯e is an average excitation energy between the HOMO of the metal and the LUMO of the molecule and wX the HOMO-LUMO gap of the free molecule. Furthermore, we demonstrate that it is possible to control the CHEM enhancement by switching a dithienylethene photoswitch from its closed form to its open form. The open form of the photoswitch is found to be the strongest Raman scatterer when adsorbed on the surface whereas the opposite is found for the free molecule. This trend is explained using the simple two-state approximation.
Molecular understanding of the open-circuit voltage of polymer: Fullerene solar cells

Energy Technology Data Exchange (ETDEWEB)

Yamamoto, Shunsuke; Orimo, Akiko; Benten, Hiroaki; Ito, Shinzaburo [Department of Polymer Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo, Kyoto (Japan); Ohkita, Hideo [Japan Science and Technology Agency (JST), PRESTO, Saitama (Japan); Department of Polymer Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo, Kyoto (Japan)

2012-02-15

The origin of open-circuit voltage (V{sub OC}) was studied for polymer solar cells based on a blend of poly(3-hexylthiophene) (P3HT) and seven fullerene derivatives with different LUMO energy levels and side chains. The temperature dependence of J-V characteristics was analyzed by an equivalent circuit model. As a result, V{sub OC} increased with the decrease in the saturation current density J{sub 0} of the device. Furthermore, J{sub 0} was dependent on the activation energy E{sub A} for J{sub 0}, which is related to the HOMO-LUMO energy gap between P3HT and fullerene. Interestingly, the pre-exponential term J{sub 00} for J{sub 0} was larger for pristine fullerenes than for substituted fullerene derivatives, suggesting that the electronic coupling between molecules also has substantial impact on V{sub OC}. This is probably because the recombination is non-diffusion-limited reaction depending on electron transfer at the P3HT/fullerene interface. In summary, the origin of V{sub OC} is ascribed not only to the relative HOMO-LUMO energy gap but also to the electronic couplings between fullerene/fullerene and polymer/fullerene. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Synthesis, Crystal Structure, Density Function Theory, Molecular ...

African Journals Online (AJOL)

Tropical Journal of Pharmaceutical Research ... Purpose: To determine the exact structure and antimicrobial activity of 2-(3-(4 phenylpiperazin-1-yl) ... Besides HOMO– LUMO energy gap was performed at B3LYP/6-31G (d,p) level of theory.
Spectrum and energy levels of Y VI

International Nuclear Information System (INIS)

Persson, W.; Reader, J.

1986-01-01

The spectrum of the five-times-ionized yttrium atom (Y VI), excited in a sliding-spark discharge, was studied in the 160--2500 A-circle range. About 900 Y VI lines were classified as transitions between 101 odd and 69 even energy levels.The energy-level system established includes almost all levels of the 4s 2 4p 4 , 4s4p 5 , 4s 2 4p 3 4d, 5d, 5s, 6s, and 5p configurations and a number of levels of the 7s, 4f, and 4s4p 4 4d configurations. The observed level system has been theoretically interpreted by means of Hartree--Fock calculations and least-squares parametric fits. Strong configuration mixings are found between the 4s4p 5 and 4s 2 4p 3 4d configurations, between the 4s 2 4p 3 5p and 4s4p 4 4d configurations, and between the 4s 2 4p 3 4f and 4s4p 4 4d configurations. From the optimized energy-level values, a system of Ritz-type wavelength standards with accuracies varying from 0.0003 to 0.003 A-circle in the range 179--500 A-circle has been determined. The ionization energy as determined from 4s 2 4p 3 ns levels (n = 5-7) is 737 110 +- 200 cm/sup -1/ (91.390 +- 0.025 eV)
Fine-structure energy levels, oscillator strengths and lifetimes

Indian Academy of Sciences (India)

We have done relativistic calculations for the evaluation of energy levels, oscillator strengths, transition probabilities and lifetimes for Cr VIII ion. Use has been made of configuration interaction technique by including Briet–Pauli approximation. The energies of various levels from the ground state to excited levels of 3s3p6, ...
Innovation in Multi-Level Governance for Energy Efficiency. Sharing experience with multi-level governance to enhance energy efficiency. Information paper

Energy Technology Data Exchange (ETDEWEB)

Jollands, Nigel; Gasc, Emilien; Pasquier, Sara Bryan

2009-12-15

Despite creating a plethora of national and international regulations and voluntary programmes to improve energy efficiency, countries are far from achieving full energy efficiency potential across all sectors of the economy. One major challenge, among numerous barriers, is policy implementation. One strategy that many national governments and international organisations have used to address the implementation issue is to engage regional and local authorities. To that end, many programmes have been created that foster energy efficiency action and collaboration across levels of government. The aim of this report is to identify trends and detail recent developments in multi-level governance in energy efficiency (MLGEE). By sharing lessons learned from daily practitioners in the field, the IEA hopes energy efficiency policy makers at all levels of government will be able to identify useful multilevel governance (MLG) practices across geographical and political contexts and use these to design robust programmes; modify existing programmes, and connect and share experiences with other policy makers in this field.
Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent

Science.gov (United States)

Singh, Priyanka; Islam, S. S.; Ahmad, Hilal; Prabaharan, A.

2018-02-01

Nitrosourea plays an important role in the treatment of cancer. N-ethyl-N-nitrosourea, also known as ENU, (chemical formula C3H7N3O2), is a highly potent mutagen. The chemical is an alkylating agent and acts by transferring the ethyl group of ENU to nucleobases (usually thymine) in nucleic acids. The molecular structure of N-ethyl-N-nitrosourea has been elucidated using experimental (FT-IR and FT-Raman) and theoretical (DFT) techniques. APT charges, Mulliken atomic charges, Natural bond orbital, Electrostatic potential, HOMO-LUMO and AIM analysis were performed to identify the reactive sites and charge transfer interactions. Furthermore, to evaluate the anticancer activity of ENU molecular docking studies were carried out against 2JIU protein.
Comparing energy levels in isotropic and anisotropic potentials

Energy Technology Data Exchange (ETDEWEB)

Pikovski, Alexander, E-mail: alexander.pikovski@colorado.edu

2015-11-06

Qualitative information about the quantized energy levels of a system can be of great value. We study the relationship between the bound-state energies of an anisotropic potential and those of its spherical average. It is shown that the two ground-state energies satisfy an inequality, and there is a similar inequality for the first excited states. - Highlights: • Quantized energy levels in an arbitrary non-central potential are studied. • We derive inequalities between energies in a potential and its spherical average. • The results hold in three and two dimensions for any ground state and, with additional symmetry requirements for the first excited state.
Comparing energy levels in isotropic and anisotropic potentials

International Nuclear Information System (INIS)

Pikovski, Alexander

2015-01-01

Qualitative information about the quantized energy levels of a system can be of great value. We study the relationship between the bound-state energies of an anisotropic potential and those of its spherical average. It is shown that the two ground-state energies satisfy an inequality, and there is a similar inequality for the first excited states. - Highlights: • Quantized energy levels in an arbitrary non-central potential are studied. • We derive inequalities between energies in a potential and its spherical average. • The results hold in three and two dimensions for any ground state and, with additional symmetry requirements for the first excited state.
Predictable Particle Engineering: Programming the Energy Level, Carrier Generation, and Conductivity of Core-Shell Particles.

Science.gov (United States)

Yuan, Conghui; Wu, Tong; Mao, Jie; Chen, Ting; Li, Yuntong; Li, Min; Xu, Yiting; Zeng, Birong; Luo, Weiang; Yu, Lingke; Zheng, Gaofeng; Dai, Lizong

2018-06-20

Core-shell structures are of particular interest in the development of advanced composite materials as they can efficiently bring different components together at nanoscale. The advantage of this structure greatly relies on the crucial design of both core and shell, thus achieving an intercomponent synergistic effect. In this report, we show that decorating semiconductor nanocrystals with a boronate polymer shell can easily achieve programmable core-shell interactions. Taking ZnO and anatase TiO 2 nanocrystals as inner core examples, the effective core-shell interactions can narrow the band gap of semiconductor nanocrystals, change the HOMO and LUMO levels of boronate polymer shell, and significantly improve the carrier density of core-shell particles. The hole mobility of core-shell particles can be improved by almost 9 orders of magnitude in comparison with net boronate polymer, while the conductivity of core-shell particles is at most 30-fold of nanocrystals. The particle engineering strategy is based on two driving forces: catechol-surface binding and B-N dative bonding and having a high ability to control and predict the shell thickness. Also, this approach is applicable to various inorganic nanoparticles with different components, sizes, and shapes.
Meso-level analysis, the missing link in energy strategies

International Nuclear Information System (INIS)

Schenk, Niels J.; Moll, Henri C.; Schoot Uiterkamp, Anton J.M.

2007-01-01

Energy is essential for human societies. Energy systems, though, are also associated with several adverse environmental effects. So far societies have been unable to successfully change their energy systems in a way that addresses environmental and health concerns. Lack of policy consensus often resulted in so-called 'stop-go' policies, which were identified as some of the most important barriers regarding successful energy transitions. The lack of policy consensus and coherent long-term strategies may result from a lack of knowledge of energy systems' meso-level dynamics. The meso-level involves the dynamic behaviour of the individual system elements and the coupling of individual technologies, resulting in interdependencies and regimes. Energy systems are at the meso-level characterised by two typical aspects, i.e. dynamics driven by interactions between actors, and heterogeneous characteristics of actors. These aspects give rise to the ineffectiveness of traditional energy policies, which is illustrated with examples from the transport sector and household electricity consumption. We found that analysis of energy systems at the meso-level helps to better understand energy systems. To resolve persistent policy issues, the traditional 'one size fits all' energy policies are not sufficient. In order to tackle the difficult issues, 'redesign of system organisation', 'target group approach', or 'target group induced system re-orientation' are needed
Energy index decomposition methodology at the plant level

Science.gov (United States)

Kumphai, Wisit

Scope and method of study. The dissertation explores the use of a high level energy intensity index as a facility-level energy performance monitoring indicator with a goal of developing a methodology for an economically based energy performance monitoring system that incorporates production information. The performance measure closely monitors energy usage, production quantity, and product mix and determines the production efficiency as a part of an ongoing process that would enable facility managers to keep track of and, in the future, be able to predict when to perform a recommissioning process. The study focuses on the use of the index decomposition methodology and explored several high level (industry, sector, and country levels) energy utilization indexes, namely, Additive Log Mean Divisia, Multiplicative Log Mean Divisia, and Additive Refined Laspeyres. One level of index decomposition is performed. The indexes are decomposed into Intensity and Product mix effects. These indexes are tested on a flow shop brick manufacturing plant model in three different climates in the United States. The indexes obtained are analyzed by fitting an ARIMA model and testing for dependency between the two decomposed indexes. Findings and conclusions. The results concluded that the Additive Refined Laspeyres index decomposition methodology is suitable to use on a flow shop, non air conditioned production environment as an energy performance monitoring indicator. It is likely that this research can be further expanded in to predicting when to perform a recommissioning process.
Molecular heterojunctions of oligo(phenylene ethynylene)s with linear to cruciform framework

DEFF Research Database (Denmark)

Wei, Zhongming; Hansen, Tim; Santella, Marco

2015-01-01

Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals. Dithiaful......Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals......-tetrathiafulvalene (TTF) can form good self-assembled monolayers (SAMs) on Au substrates. Molecular heterojunctions based on these SAMs are investigated using conducting probe-atomic force microscopy with different tips (Ag, Au, and Pt) and Fermi levels. The calibrated conductance values follow the sequence OPE3-TTF...... > OPE3-DTF > OPE3 irrespective of the tip metal. Rectification properties (or diode behavior) are observed in case of the Ag tip for which the work function is furthest from the HOMO levels of the OPE3s. Quantum chemical calculations of the transmission qualitatively agree with the experimental data...

Inferring Parametric Energy Consumption Functions at Different Software Levels

DEFF Research Database (Denmark)

Liqat, Umer; Georgiou, Kyriakos; Kerrison, Steve

2016-01-01

The static estimation of the energy consumed by program executions is an important challenge, which has applications in program optimization and verification, and is instrumental in energy-aware software development. Our objective is to estimate such energy consumption in the form of functions...... on the input data sizes of programs. We have developed a tool for experimentation with static analysis which infers such energy functions at two levels, the instruction set architecture (ISA) and the intermediate code (LLVM IR) levels, and reflects it upwards to the higher source code level. This required...... the development of a translation from LLVM IR to an intermediate representation and its integration with existing components, a translation from ISA to the same representation, a resource analyzer, an ISA-level energy model, and a mapping from this model to LLVM IR. The approach has been applied to programs...
Histogram plots and cutoff energies for nuclear discrete levels

International Nuclear Information System (INIS)

Belgya, T.; Molnar, G.; Fazekas, B.; Oestoer, J.

1997-05-01

Discrete level schemes for 1277 nuclei, from 6 Li through 251 Es, extracted from the Evaluated Nuclear Structure Data File were analyzed. Cutoff energies (U max ), indicating the upper limit of level scheme completeness, were deduced from the inspection of histograms of the cumulative number of levels. Parameters of the constant-temperature level density formula (nuclear temperature T and energy shift U 0 ) were obtained by means of the least square fit of the formula to the known levels below cutoff energy. The results are tabulated for all 1277 nuclei allowing for an easy and reliable application of the constant-temperature level density approach. A complete set of cumulative plots of discrete levels is also provided. (author). 5 figs, 2 tabs
Cultural energy analyses of dairy cattle receiving different concentrate levels

International Nuclear Information System (INIS)

Koknaroglu, Hayati

2010-01-01

Purpose of this study was to conduct cultural energy analyses of dairy cows receiving different levels of concentrate. Data were acquired by conducting a survey on 132 dairy farms selected by the stratified random sampling method. Dairy cattle farms were divided into three groups according to concentrate level and were analyzed. Accordingly concentrate levels were assigned as low (LLC) ( 50%, 44 farms). Cultural energy used for feed for cows was calculated by multiplying each ingredient with corresponding values of ingredients from literature. Transportation energy was also included in the analysis. Total cultural energy expended was highest for LLC (P < 0.05). Cultural energy expended for feed constituted more than half of the total cultural energy and was highest for LLC (P < 0.05). Cultural energy expended per kg milk and per Mcal protein energy was higher for LLC (P < 0.05). Efficiency defined as Mcal input/Mcal output was better for ILC and was worse for LLC (P < 0.05) and HLC was intermediate thus not differing from other groups. Results show that cultural energy use efficiency does not linearly increases as concentrate level increases and increasing concentrate level does not necessarily mean better efficiency. Thus optimum concentrate level not interfering cows performance should be sought for sustainable dairy production.
Molecular-level architectural design using benzothiadiazole-based polymers for photovoltaic applications.

Science.gov (United States)

Viswanathan, Vinila N; Rao, Arun D; Pandey, Upendra K; Kesavan, Arul Varman; Ramamurthy, Praveen C

2017-01-01

A series of low band gap, planar conjugated polymers, P1 (PFDTBT), P2 (PFDTDFBT) and P3 (PFDTTBT), based on fluorene and benzothiadiazole, was synthesized. The effect of fluorine substitution and fused aromatic spacers on the optoelectronic and photovoltaic performance was studied. The polymer, derived from dithienylated benzothiodiazole and fluorene, P1 , exhibited a highest occupied molecular orbital (HOMO) energy level at -5.48 eV. Density functional theory (DFT) studies as well as experimental measurements suggested that upon substitution of the acceptor with fluorine, both the HOMO and lowest unoccupied molecular orbital (LUMO) energy levels of the resulting polymer, P2 , were lowered, leading to a higher open circuit voltage and short circuit current with an overall improvement of more than 110% for the photovoltaic devices. Moreover, a decrease in the torsion angle between the units was also observed for the fluorinated polymer P2 due to the enhanced electrostatic interaction between the fluorine substituents and sulfur atoms, leading to a high hole mobility. The use of a fused π-bridge in polymer P3 for the enhancement of the planarity as compared to the P1 backbone was also studied. This enhanced planarity led to the highest observed mobility among the reported three polymers as well as to an improvement in the device efficiency by more than 40% for P3 .
Molecular-level architectural design using benzothiadiazole-based polymers for photovoltaic applications

Science.gov (United States)

Viswanathan, Vinila N; Rao, Arun D; Pandey, Upendra K; Kesavan, Arul Varman

2017-01-01

A series of low band gap, planar conjugated polymers, P1 (PFDTBT), P2 (PFDTDFBT) and P3 (PFDTTBT), based on fluorene and benzothiadiazole, was synthesized. The effect of fluorine substitution and fused aromatic spacers on the optoelectronic and photovoltaic performance was studied. The polymer, derived from dithienylated benzothiodiazole and fluorene, P1, exhibited a highest occupied molecular orbital (HOMO) energy level at −5.48 eV. Density functional theory (DFT) studies as well as experimental measurements suggested that upon substitution of the acceptor with fluorine, both the HOMO and lowest unoccupied molecular orbital (LUMO) energy levels of the resulting polymer, P2, were lowered, leading to a higher open circuit voltage and short circuit current with an overall improvement of more than 110% for the photovoltaic devices. Moreover, a decrease in the torsion angle between the units was also observed for the fluorinated polymer P2 due to the enhanced electrostatic interaction between the fluorine substituents and sulfur atoms, leading to a high hole mobility. The use of a fused π-bridge in polymer P3 for the enhancement of the planarity as compared to the P1 backbone was also studied. This enhanced planarity led to the highest observed mobility among the reported three polymers as well as to an improvement in the device efficiency by more than 40% for P3. PMID:28546844
Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

... metal and non-metal atoms have found a great research interest in recent years. ... Stability function, dissociation energy and LUMO-HOMO gap analysis reveal the ... LUMO and HOMO orbital analysis suggests that electronic redistribution ...
Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme

DEFF Research Database (Denmark)

Kjærgaard, Christian Hauge; Rossmeisl, Jan; Nørskov, Jens Kehlet

2010-01-01

In this paper, we present a method to directly compare the energy levels of intermediates in enzymatic and inorganic oxygen reduction catalysts. We initially describe how the energy levels of a Pt(111) catalyst, operating at pH = 0, are obtained. By a simple procedure, we then convert the energy...... levels of cytochrome c oxidase (CcO) models obtained at physiological pH = 7 to the energy levels at pH = 0, which allows for comparison. Furthermore, we illustrate how different bias voltages will affect the free-energy landscapes of the catalysts. This allows us to determine the so-called theoretical...
Energy matching and optimization analysis of waste to energy CCHP (combined cooling, heating and power) system with exergy and energy level

International Nuclear Information System (INIS)

Gao, Penghui; Dai, Yanjun; Tong, YenWah; Dong, Pengwei

2015-01-01

CCHP (combined cooling, heating and power) system as a poly-generation technology has received an increasing attention in field of small scale power systems for applications ranging from residence to utilities. It will also play an important role in waste to energy application for megacities. However, how to evaluate and manage energy utilization of CCHP scientifically remains unclear. In this paper, energy level and exergy analysis are implemented on energy conversion processes to reveal the variation of energy amount and quality in the operation of CCHP system. Moreover, based on the energy level analysis, the methodology of energy matching and optimization for the CCHP system is proposed. By this method, the operational parameters of CCHP system can be deduced to obtain an efficient performance and proper energy utilization. It will be beneficial to understand and operate the CCHP system, and to provide a guiding principle of the energy conversion and management for the CCHP system. - Highlights: • Energy level is implemented to reveal the energy variation of CCHP system. • A mathematical energy level analysis model of CCHP system is proposed. • By energy level analysis between supply and demand, optimal zone is obtained. • This study will be useful for energy matching and optimization of CCHP system
Energy-level scheme and transition probabilities of Si-like ions

International Nuclear Information System (INIS)

Huang, K.N.

1984-01-01

Theoretical energy levels and transition probabilities are presented for 27 low-lying levels of silicon-like ions from Z = 15 to Z = 106. The multiconfiguration Dirac-Fock technique is used to calculate energy levels and wave functions. The Breit interaction and Lamb shift contributions are calculated perturbatively as corrections to the Dirac-Fock energy. The M1 and E2 transitions between the first nine levels and the E1 transitions between excited and the ground levels are presented
Energy level alignment at interfaces in organic photovoltaic devices

International Nuclear Information System (INIS)

Opitz, Andreas; Frisch, Johannes; Schlesinger, Raphael; Wilke, Andreas; Koch, Norbert

2013-01-01

Highlights: ► Energy level alignment is crucial for organic solar cell efficiency. ► Photoelectron spectroscopy can reliably determine energy levels of organic material interfaces. ► Care must be taken to avoid even subtle sample damage. -- Abstract: The alignment of energy levels at interfaces in organic photovoltaic devices is crucial for their energy conversion efficiency. Photoelectron spectroscopy (PES) is a well-established and widely used technique for determining the electronic structure of materials; at the same time PES measurements of conjugated organic materials often pose significant challenges, such as obtaining sufficiently defined sample structures and radiation-induced damage of the organic layers. Here we report how these challenges can be tackled to unravel the energy levels at interfaces in organic photovoltaic devices, i.e., electrode/organic and organic/organic interfaces. The electronic structure across entire photovoltaic multilayer devices can thus be reconciled. Finally, general considerations for correlating the electronic structure and the photovoltaic performance of devices will be discussed
Occupation number dependence of molecular energy levels

International Nuclear Information System (INIS)

Giambiagi, M.S. de; Giambiagi, M.; Ferreira, R.

1977-08-01

The Roothaan expression for the energy of a closed-shell molecular system is generalized in order to apply to open shells. A continuous variation from 0 to 2 is supposed for each level's occupation number, extending to this range tbe correction due to the spurious repulsion appearing in the half-electron method. The characteristic equations of the Xα method are applied to the energy expressions. The one level case is discussed in detail. Ionic and excited states of the 1,3 transbutadiene π system are analyzed
New energy levels of praseodymium with large angular momentum

Energy Technology Data Exchange (ETDEWEB)

Khan, Shamim; Siddiqui, Imran; Gamper, Bettina; Syed, Tanweer Iqbal; Guthoehrlein, Guenter H.; Windholz, Laurentius [Inst. f. Experimentalphysik, Techn. Univ. Graz, Petersgasse 16, A-8010 Graz (Austria)

2011-07-01

The electronic ground state configuration of praseodymium {sup 59}Pr{sub 141} is [Xe] 4f{sup 3}6s{sup 2}, with ground state level {sup 4}I{sub 9/2}. Our research is mainly devoted to find previously unknown energy levels by the investigation of spectral lines and their hyperfine structures. In a hollow cathode discharge lamp praseodymium atoms and ions in ground and excited states are excited to high lying states by laser light. The excitation source is a tunable ring-dye laser system, operated with R6G, Kiton Red, DCM and LD700. A high resolution Fourier transform spectrum is used for selecting promising excitation wavelengths. Then the laser wavelength is tuned to a strong hyperfine component of the spectral line to be investigated, and a search for fluorescence from excited levels is performed. From the observed hyperfine structure we determine J-values and hyperfine constants A of the combining levels. This information, together with excitation and fluorescence wavelengths, allows us to find the energies of involved new levels. Up to now we have discovered large number of previously unknown energy levels with various angular momentum values. We present here the data (energies, parities, angular momenta J, magnetic hyperfine constants A) of ca. 40 new, until now unknown energy levels with high angular momentum values: 15/2, 17/2, 19/2, 21/2.
Cost-optimal levels for energy performance requirements

DEFF Research Database (Denmark)

Thomsen, Kirsten Engelund; Aggerholm, Søren; Kluttig-Erhorn, Heike

2011-01-01

The CA conducted a study on experiences and challenges for setting cost optimal levels for energy performance requirements. The results were used as input by the EU Commission in their work of establishing the Regulation on a comparative methodology framework for calculating cost optimal levels...... of minimum energy performance requirements. In addition to the summary report released in August 2011, the full detailed report on this study is now also made available, just as the EC is about to publish its proposed Regulation for MS to apply in their process to update national building requirements....
Frontiers of controlling energy levels at interfaces

Science.gov (United States)

Koch, Norbert

The alignment of electron energy levels at interfaces between semiconductors, dielectrics, and electrodes determines the function and efficiency of all electronic and optoelectronic devices. Reliable guidelines for predicting the level alignment for a given material combination and methods to adjust the intrinsic energy landscape are needed to enable efficient engineering approaches. These are sufficiently understood for established electronic materials, e.g., Si, but for the increasing number of emerging materials, e.g., organic and 2D semiconductors, perovskites, this is work in progress. The intrinsic level alignment and the underlying mechanisms at interfaces between organic and inorganic semiconductors are discussed first. Next, methods to alter the level alignment are introduced, which all base on proper charge density rearrangement at a heterojunction. As interface modification agents we use molecular electron acceptors and donors, as well as molecular photochromic switches that add a dynamic aspect and allow device multifunctionality. For 2D semiconductors surface transfer doping with molecular acceptors/donors transpires as viable method to locally tune the Fermi-level position in the energy gap. The fundamental electronic properties of a prototypical 1D interface between intrinsic and p-doped 2D semiconductor regions are derived from local (scanning probe) and area-averaged (photoemission) spectroscopy experiments. Future research opportunities for attaining unsurpassed interface control through charge density management are discussed.
Corrosion inhibitors

International Nuclear Information System (INIS)

El Ashry, El Sayed H.; El Nemr, Ahmed; Esawy, Sami A.; Ragab, Safaa

2006-01-01

The corrosion inhibition efficiencies of some triazole, oxadiazole and thiadiazole derivatives for steel in presence of acidic medium have been studied by using AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods. Geometric structures, total negative charge on the molecule (TNC), highest occupied molecular energy level (E HOMO ), lowest unoccupied molecular energy level (E LUMO ), core-core repulsion (CCR), dipole moment (μ) and linear solvation energy terms, molecular volume (V i ) and dipolar-polarization (π *), were correlated to corrosion inhibition efficiency. Four equations were proposed to calculate corrosion inhibition efficiency. The agreement with the experimental data was found to be satisfactory; the standard deviations between the calculated and experimental results ranged between ±0.03 and ±4.18. The inhibition efficiency was closely related to orbital energies (E HOMO and E LUMO ) and μ. The correlation between quantum parameters and experimental inhibition efficiency has been validated by single point calculations for the semi-empirical AM1 structures using B3LYP/6-31G** as a higher level of theory. The proposed equations were applied to predict the corrosion inhibition efficiency of some related structures to select molecules of possible activity from a presumable library of compounds
Atomic energy-level and Grotrian diagrams. Vol. 4

International Nuclear Information System (INIS)

Bashkin, S.; Stoner, J.O. Jr.

1982-01-01

This is the fifth in a series of volumes that present diagrammatically the spectra of atoms and monatomic ions. All observed transitions and all known levels of manganese are included. All wavelengths are given in angstroms in vacuum below 2000 A, in air above 2000 A. Energies of levels are specified in wavenumbers (cm -1 ), kcm -1 (1 X 10 3 cm -1 ), or Mcm -1 (1 X 10 6 cm -1 ). For energies, all experimentally significant figures are included; for wavelengths, we usually include two decimal places (three for the shortest wavelengths). Descriptions of levels are based in most cases upon the largest percentage contributions of elementary coupling arrangements to the levels. In a few instances several different descriptions of the same levels are presented. (Auth.)
Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

Science.gov (United States)

Kuruvilla, Tintu K.; Prasana, Johanan Christian; Muthu, S.; George, Jacob; Mathew, Sheril Ann

2018-01-01

Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311 ++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties.
27-Level DC–AC inverter with single energy source

International Nuclear Information System (INIS)

Tsang, K.M.; Chan, W.L.

2012-01-01

Highlights: ► This paper reports a novel 27-level DC–AC inverter using only single renewable energy source. ► The efficiency of the inverter is very high. The output waveform is almost sinusoidal. ► The cost is low as the number of power switches required is only 12. - Abstract: A novel design of multilevel DC–AC inverter using only single renewable energy source is presented in this paper. The proposed approach enables multilevel output to be realised by a few cascaded H-bridges and a single energy source. As an illustration, a 27-level inverter has been implemented based on three cascaded H-bridges with a single energy source and two capacitors. Using the proposed novel switching strategy, 27 levels can be realized and the two virtual energy sources can be well regulated. Experimental results are included to demonstrate the effectiveness of the proposed inverter.
Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

Science.gov (United States)

Yankova, Rumyana; Genieva, Svetlana; Halachev, Nenko; Dimitrova, Ginka

2016-02-01

Hf(SeO3)(SeO4)(H2O)4 was obtained with the hydrothermal synthesis. The geometry optimization of this molecule was done by Density Functional Theory (DFT/B3LYP) method with 6-31G(d) basis set and LANL2DZ for Hf. The experimental infrared spectrum was compared with calculated and complete vibrational assignment was provided. The bond orders and the electronic properties of the molecule were calculated. The natural bond orbital analysis (NBO) was performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The thermodynamic properties of the studied compound at different temperatures were calculated.
Electronic structure investigations of 4-aminophthal hydrazide by UV-visible, NMR spectral studies and HOMO-LUMO analysis by ab initio and DFT calculations.

Science.gov (United States)

Sambathkumar, K; Jeyavijayan, S; Arivazhagan, M

2015-08-05

Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for APH were also determined. Copyright © 2015 Elsevier B.V. All rights reserved.

Information Geometry, Inference Methods and Chaotic Energy Levels Statistics

OpenAIRE

Cafaro, Carlo

2008-01-01

In this Letter, we propose a novel information-geometric characterization of chaotic (integrable) energy level statistics of a quantum antiferromagnetic Ising spin chain in a tilted (transverse) external magnetic field. Finally, we conjecture our results might find some potential physical applications in quantum energy level statistics.
Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

International Nuclear Information System (INIS)

Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang

2010-01-01

Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
URBAN FEATURES AND ENERGY CONSUMPTION AT LOCAL LEVEL

Directory of Open Access Journals (Sweden)

Ali Soltani

2012-12-01

Full Text Available There has been a growing interest in discovering the human effects on the environment and energy consumption in recent decades. It is estimated that the share of energy consumed in transportation and housing systems are around 20 and 30 percent of total energy consumption respectively. Furthermore, the residential greenhouse emissions depend on urban form and structure. This paper explores the effects of urban features on residential energy consumption at neighborhood level using data collected through household questionnaire (n=140. Two residential districts in metropolitan Shiraz, south of Iran, were selected as case study areas. Different features of two areas were compared including building density, typology, housing location, parcel size, floor area and construction materials. Ordinary linear regression was used to discover the impact of explanatory variables on energy consumption. It was found that some physical variables such as parcel size, setback and number of floors played significant roles in explaining the variances exist in energy use level. The results can be used by governmental agencies to modify land use policies and subdivision rules in hope of saving energy and achieving a sustainable community.
Statistical interpretation of low energy nuclear level schemes

Energy Technology Data Exchange (ETDEWEB)

Egidy, T von; Schmidt, H H; Behkami, A N

1988-01-01

Nuclear level schemes and neutron resonance spacings yield information on level densities and level spacing distributions. A total of 75 nuclear level schemes with 1761 levels and known spins and parities was investigated. The A-dependence of level density parameters is discussed. The spacing distributions of levels near the groundstate indicate transitional character between regular and chaotic properties while chaos dominates near the neutron binding energy.
Dietary energy level for optimum productivity and carcass ...

African Journals Online (AJOL)

user

2013-08-05

Aug 5, 2013 ... optimum weights at dietary energy levels of 13.81, 13.23, 13.43 and ... Tadelle & Ogle (2000) reported that energy requirement of ..... The authors would like to acknowledge the National Research Foundation (NRF) and VLIR ...
Towards designing polymers for photovoltaic applications: A DFT and experimental study of polyazomethines with various chemical structures.

Science.gov (United States)

Wojtkiewicz, Jacek; Iwan, Agnieszka; Pilch, Marek; Boharewicz, Bartosz; Wójcik, Kamil; Tazbir, Igor; Kaminska, Maria

2017-06-15

Theoretical studies of polyazomethines (PAZs) with various chemical structures designated for photovoltaic applications are presented. PAZ energy levels and optical properties were calculated within density-functional theory (DFT and TDDFT) framework for 28 oligomers (monomer, dimer and trimer) of PAZs. The correlations between chemical structure of PAZ and location of its highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels were examined. It turned out that the presence of triaminophenylene, dimethoxydiphenylene and fluorine group raises the orbital energies. As a consequence, it is a factor which improves the photovoltaic efficiency of solar cell built on the base of the corresponding PAZ and [6,6]-phenyl C 61 butyric acid methyl ester (PCBM). On the contrary, quinone, 1,3,5-triazine and perfluorophenylene groups lower orbital energies and have negative influence on the photovoltaic efficiency. Moreover, calculations for methyl, ethyl and butyl analogs of P3HT as well as polythiophenes were performed and compared with the results obtained for PAZs. In addition experimental data are presented, which cover optical, electrochemical and electrical transport properties of the studied PAZs, allowing to determine HOMO and LUMO energies of the polymers and their conductivity. Finally, comparison between calculated and experimental results were made and discussed. Copyright © 2017 Elsevier B.V. All rights reserved.
Macro-level integrated renewable energy production schemes for sustainable development

International Nuclear Information System (INIS)

Subhadra, Bobban G.

2011-01-01

The production of renewable clean energy is a prime necessity for the sustainable future existence of our planet. However, because of the resource-intensive nature, and other challenges associated with these new generation renewable energy sources, novel industrial frameworks need to be co-developed. Integrated renewable energy production schemes with foundations on resource sharing, carbon neutrality, energy-efficient design, source reduction, green processing plan, anthropogenic use of waste resources for the production green energy along with the production of raw material for allied food and chemical industries is imperative for the sustainable development of this sector especially in an emission-constrained future industrial scenario. To attain these objectives, the scope of hybrid renewable production systems and integrated renewable energy industrial ecology is briefly described. Further, the principles of Integrated Renewable Energy Park (IREP) approach, an example for macro-level energy production, and its benefits and global applications are also explored. - Research highlights: → Discusses the need for macro-level renewable energy production schemes. → Scope of hybrid and integrated industrial ecology for renewable energy production. → Integrated Renewable Energy Parks (IREPs): A macro-level energy production scheme. → Discusses the principle foundations and global applications of IREPs. → Describes the significance of IREPs in the carbon-neutral future business arena.
The covalence effect of energy levels of ZnS:Mn2+

International Nuclear Information System (INIS)

Dong-Yang, Li; Mao-Lu, Du; Yi, Huang

2013-01-01

The contribution of the different covalence for t 2 and e orbitals must be considered in the investigation of the optical and magnetic properties of the transition metal ion in II–VI and III–V semiconductors. In present paper, two covalent parameters N t and N e associated with t 2 and e orbitals have been adopted to describe the covalence. The energy matrices considering the different covalence for t 2 and e orbitals have been provided for d 5 ions in crystal. These matrices show that the contribution from the Racah parameter A cannot be neglected in calculation of energy-level of d 5 ions in covalent crystal. The calculated results using the matrix show that the energy levels of 4 E and 4 A 1 states split, and the energy-level difference between 4 E and 4 A 1 states increases with increase of the different covalence between t 2 and e orbitals. These energy levels are always degenerate, when the different covalence for t 2 and e orbitals is neglected. By using the energy matrices, the energy-level of ZnS:Mn 2+ has been calculated. The calculated energy levels of ZnS:Mn 2+ are in good agreement with the experiments
the effect of dietary energy and protein levels on the composition

African Journals Online (AJOL)

Zannel

Keywords: Breeding ostriches, nutrition, energy, protein, amino acids, egg ... Yolk is an important nutritional component of the avian egg because .... 3 (energy) x 3 (protein) factorial design with energy and protein levels featuring as main factors. ... No significant interactions were observed between energy and protein levels.
Net energy levels on the lipid profile of pork

Directory of Open Access Journals (Sweden)

Stephan Alexander da Silva Alencar

2017-09-01

Full Text Available ABSTRACT: This study was conducted to evaluate the effects of net energy levels on the lipid profile of adipose tissue and muscle of swines. A total of 90 animals, with initial weight of 71.94±4.43kg, were used, and distributed in a randomized block design in five net energy levels (2,300, 2,425, 2,550, 2,675, and 2,800Kcal kg-1 feed, with nine replicates and two animals per experimental unit. Lipid profiles of adipose tissue and muscle were analyzed using gas chromatography. Increasing the levels of net energy using soybean oil, improved the lipid profile of adipose tissue and muscle, increased linearly (P<0.05 the concentrations of polyunsaturated fatty acids, especially linoleic and α-linolenic acid, reduced linearly (P<0.05 the monounsaturated and saturated fatty acids and omega 6: omega 3. In adipose tissue was observed linear reduction (P<0.05 of atherogenic and thrombogenic indexes. In conclusion, increasing the level of net energy of the diet using soybean oil improved the lipid profile of adipose tissue and muscle.
DFT Studies on the electronic structures of indoline dyes for dye-sensitized solar cells

Directory of Open Access Journals (Sweden)

JIE XU

2010-02-01

Full Text Available A series of indoline dyes with promising efficiency for dye-sensitized solar cells (DSSCs were studied using the density functional theory at the B3LYP/6-31g (d level. The ground-state geometries, electronic structures and absorption spectra of these dyes are reported. The calculated results indicate that the energy levels of the HOMOs and LUMOs of these dyes are advantageous for electron injection. Their intense and broad absorption bands as well as favorable excited-state energy levels are key factor for their outstanding efficiencies in DSSCs.
Wood-energy: success depends on the price of fossil energies and on the carbon tax level

International Nuclear Information System (INIS)

Defaye, Serge; Maindrault, Marc

2016-01-01

Illustrated by several graphs indicating the structure of fossil energy prices, the comparison between domestic fuel and wood-energy for public network exploitation, the levels of fossil prices and carbon tax for non-subsidised projects, this article analyses the development of biomass (and more particularly wood-energy), the success of which depends on the price of fossil energies and on the carbon tax level. It outlines the differences of price-building elements between fossil and renewable heat, that subsidies are necessary if reference prices are low. It discusses the influence of carbon tax level and of fossil prices. It finally identifies conditions to be met (reduction of fossil energy supply and therefore higher fossil prices, introduction of a carbon tax) to reach COP objectives
Public budgets for energy RD&D and the effects on energy intensity and pollution levels.

Science.gov (United States)

Balsalobre, Daniel; Álvarez, Agustín; Cantos, José María

2015-04-01

This study, based on the N-shaped cubic model of the environmental Kuznets curve, analyzes the evolution of per capita greenhouse gas emissions (GHGpc) using not just economic growth but also public budgets dedicated to energy-oriented research development and demonstration (RD&D) and energy intensity. The empirical evidence, obtained from an econometric model of fixed effects for 28 OECD countries during 1994-2010, suggests that energy innovations help reduce GHGpc levels and mitigate the negative impact of energy intensity on environmental quality. When countries develop active energy RD&D policies, they can reduce both the rates of energy intensity and the level of GHGpc emissions. This paper incorporates a moderating variable to the econometric model that emphasizes the effect that GDP has on energy intensity. It also adds a variable that reflects the difference between countries that have made a greater economic effort in energy RD&D, which in turn corrects the GHG emissions resulting from the energy intensity of each country.
Energy Level Composite Curves-a new graphical methodology for the integration of energy intensive processes

International Nuclear Information System (INIS)

Anantharaman, Rahul; Abbas, Own Syed; Gundersen, Truls

2006-01-01

Pinch Analysis, Exergy Analysis and Optimization have all been used independently or in combination for the energy integration of process plants. In order to address the issue of energy integration, taking into account composition and pressure effects, the concept of energy level as proposed by [X. Feng, X.X. Zhu, Combining pinch and exergy analysis for process modifications, Appl. Therm. Eng. 17 (1997) 249] has been modified and expanded in this work. We have developed a strategy for energy integration that uses process simulation tools to define the interaction between the various subsystems in the plant and a graphical technique to help the engineer interpret the results of the simulation with physical insights that point towards exploring possible integration schemes to increase energy efficiency. The proposed graphical representation of energy levels of processes is very similar to the Composite Curves of Pinch Analysis-the interpretation of the Energy Level Composite Curves reduces to the Pinch Analysis case when dealing with heat transfer. Other similarities and differences are detailed in this work. Energy integration of a methanol plant is taken as a case study to test the efficacy of this methodology. Potential integration schemes are identified that would have been difficult to visualize without the help of the new graphical representation
New values for some 4He I 1snl energy levels, ionization energies, and Lamb shifts

International Nuclear Information System (INIS)

Martin, W.C.

1984-01-01

Recent experimental determinations of energy separations within the 1snl term system (n = 2--6) have been used to reevaluate 35 levels. Most of the levels have estimated errors less than 0.001 cm -1 relative to the 2 3 P levels. Addition of accurate theoretical term values (ionization energies) available for several 1snl levels to the corresponding experimental level values gives generally consistent values for the principal ionization energy (E/sub I/). The theoretical energies are further confirmed by the agreement of the weighted average of seven of these E/sub I/ values with a value obtained by fitting Ritz formulas to three accurately determined 1snl series; the suggested new E/sub I/ is 198 310.7745(40) cm -1 on an energy scale fixed by the value 171 135.0000 cm -1 for 2 1 P. Lamb shifts are derived for the 2, 3, 4 3 S 1 , 2 1 S 0 , 2 3 P 1 , and 2 1 P 1 levels as differences between experimental term values obtained with the new E/sub I/ and corresponding calculated term values not including Lamb shifts. The experimental and calculated values for the 1s 2 1 S 0 ground level relative to the present 1snl excited-level system are 0.00 +- 0.15 and 0.073 +- 0.009 cm -1 , respectively, so that a approx.20-fold increase in the experimental accuracy would be required to test the calculated ground-level Lamb shift
On Low Energy Levels in 185W

International Nuclear Information System (INIS)

Malmskog, S.G.; Hoejeberg, M.; Berg, V.

1969-02-01

Gamma ray spectra in the decay of 185 Ta and 185m W have been studied with Ge (Li) detectors. The 185m W isomeric transition at 131.6 keV is shown to be of E3 multipolarity. A level scheme of 185 W is proposed with the following energy levels (energies in keV, spin and K quantum numbers in brackets): 0 (3/2 - 3/2), 23.5 (1/2 - 1/2), 65.9 (5/2 - 3/2), 93.5 (3/2 - 1/2) (uncertain), 173.9 (7/2 - 3/2), 188.1 (5/2 - 1/2), 197.5 (11/2 + 11/2) , 243.5 (7/2 - 7/2), and 390.8 (9/2 - 7/2)
Investigation of the energy levels of 38AR

International Nuclear Information System (INIS)

Waanders, F.B.

1975-07-01

In this project information on the energy levels of 38 Ar was obtained by means of the (p,γ) reaction. The 1,1 MeV Cockroft-Walton accelerator of the Potchefstroom University for CHE was used to produce the proton beam while a 80 cm 3 Ge(Li) detector was used to detect the gamma-rays. Precise gamma-branchings were determined for 50 bound levels, of which four have not previously been determined. These branchings were obtained from the 28 resonances studied in the 37 Cl(p,γ) 38 Ar reaction. The resonance with a proton energy of (592 plus minus 3) keV was not detected previously. The resonance energies, Q-value and energies of the bound levels used in this project were taken from the study done by Alderliesten. The mean lifetimes of a few bound levels of 38 Ar were measured by means of the doppler shift attenuation method. The results concerning the bound states and mean lifetimes are in good agreement with previous experiments. Limitations on the spin and parities of 19 (p,γ) resonances have been set by means of Weisskopf estimates. Only those cases for which the spin could be limited to two values are discussed in the text. A summary of experimental data obtained on 38 Ar is compared with the results from shellmodel calculations done by various workers. A short discussion on the analogue states in 38 Ar is also given [af
Impact behaviour of Napier/polyester composites under different energy levels

Energy Technology Data Exchange (ETDEWEB)

Fahmi, I., E-mail: fahmi-unimap@yahoo.com; Majid, M. S. Abdul, E-mail: shukry@unimap.edu.my; Afendi, M., E-mail: afendirojan@unimap.edu.my; Haameem, J. M.A., E-mail: mhaameem@gmail.com [School of Mechatronic Engineering, Universiti Malaysia Perlis, Arau (Malaysia); Haslan, M., E-mail: haslan@sirim.my; Helmi, E. A., E-mail: hilmi@sirim.my [Advanced Material Research Centre (AMREC), SIRIM Berhad, Kulim (Malaysia)

2016-07-19

The effects of different energy levels on the impact behaviour of Napier fibre/polyester reinforced composites were investigated. Napier fibre was extracted using traditional water retting process to be utilized as reinforcing materials in polyester composite laminates. 25% fibre loading composite laminates were prepared and impacted at three different energy levels; 2.5,5 and 7.5 J using an instrumented drop weight impact testing machine (IMATEK IM10). The outcomes show that peak force and contact time increase with increased impact load. The energy absorption was then calculated from the force displacement curve. The results indicated that the energy absorption decreases with increasing energy levels of the impact. Impacted specimens were observed visually for fragmentation fracture using an optical camera to identify the failure mechanisms. Fracture fragmentation pattern from permanent dent to perforation with radial and circumferential was observed.
Comparison of energy performance requirements levels

DEFF Research Database (Denmark)

Spiekman, Marleen; Thomsen, Kirsten Engelund; Rose, Jørgen

This summary report provides a synthesis of the work within the EU SAVE project ASIEPI on developing a method to compare the energy performance (EP) requirement levels among the countries of Europe. Comparing EP requirement levels constitutes a major challenge. From the comparison of for instance...... the present Dutch requirement level (EPC) of 0,8 with the present Flemish level of E80, it can easily be seen that direct comparison is not possible. The conclusions and recommendations of the study are presented in part A. These constitute the most important result of the project. Part B gives an overview...... of all other project material related to that topic, which allows to easily identify the most pertinent information. Part C lists the project partners and sponsors....
National energy peak leveling program (NEPLP). Final report

Energy Technology Data Exchange (ETDEWEB)

None

1977-12-01

This three-volume report is responsive to the requirements of Contract E (04-3)-1152 to provide a detailed methodology, to include management, technology, and socio-economic aspects, of a voluntary community program of computer-assisted peak load leveling and energy conservation in commercial community facilities. The demonstration project established proof-of-concept in reducing the kW-demand peak by the unofficial goal of 10%, with concurrent kWh savings. This section of the three volume report is a final report appendix with information on the National Energy Peak Leveling Program (NEPLP).

Energy levels and the de Broglie relationship for high school students

Science.gov (United States)

Gianino, Concetto

2008-07-01

In this article, four examples of possible lessons on energy levels for high school are described: a particle in a box, a finite square well, the hydrogen atom and a harmonic oscillator. The energy levels are deduced through the use of the steady-state condition and the de Broglie relationship. In particular, the harmonic oscillator energy levels are deduced using correspondence with circular uniform motion.
Spectrum and energy levels of kryptonlike ion Nb VI

International Nuclear Information System (INIS)

Reader, J.; Ekberg, J.O.

1993-01-01

The spectrum of five-times ionized niobium, Nb, VI, was observed from 238 to 2700 angstrom with sliding spark discharges on 10.7-m normal- and grazing-incidence spectrographs. Experimental energies were determined for all levels of the 4s 2 4p 6 , 4s 2 4p 6 , 4s 2 4p 5 4d, 4f, 5s, 5p, 5g, 6s, and 4s4p 6 4d configurations as well as some levels of 4p 5 6g. A total of 291 lines were classified as transitions between 88 observed levels. A previous analysis of this spectrum was found to be totally erroneous. Large hyperfine splittings were found for several levels of the 4p 5 5s and 5p configurations. The observed configurations were theoretically interpreted by means of Hartree-Fock calculations and least squares fits of the energy parameters to the observed levels. A revised value of the ionization energy was obtained from the 4p 5 5g and 6g configurations
Temperature dependent energy levels of methylammonium lead iodide perovskite

Science.gov (United States)

Foley, Benjamin J.; Marlowe, Daniel L.; Sun, Keye; Saidi, Wissam A.; Scudiero, Louis; Gupta, Mool C.; Choi, Joshua J.

2015-06-01

Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.
Singlet-triplet energy differences in divalent five membered cyclic conjugated Arduengo-type carbenes XC2HN2M (M = C, Si, Ge, Sn, and Pb; X = F, Cl, Br, and I)

Science.gov (United States)

Vessally, Esmail; Dehbandi, Behnam; Ahmadi, Elaheh

2016-09-01

Singlet-triplet energy differences in Arduengo-type carbenes XC2HN2C compared and contrasted with their sila, germa, stana and plumba analogues; at B3LYP/6-311++G** level of theory. Free Gibbs energy differences between triplet (t) and singlet (s) states (Δ G(t-s)) change in the following order: plumbylenes > stannylenes > germylenes > silylenes > carbenes. The singlet states in XC2HN2C are generally more stable when the electron withdrawing groups such as-F was used at β-position. However, the singlet states in XC2N2HM (M = Si, Ge, Sn, and Pb) are generally more stable when the withdrawing groups such as-F was placed. The puckering energy is investigated for each the singlet and triplet states. The DFT calculations found the linear correlation to size of the group 14 divalent element (M), the ∠N-M-N angle, and the Δ(LUMO-HOMO) of XC2HN2M.
Electron transport and nonlinear optical properties of substituted aryldimesityl boranes: a DFT study.

Directory of Open Access Journals (Sweden)

Altaf Hussain Pandith

Full Text Available A comprehensive theoretical study was carried out on a series of aryldimesityl borane (DMB derivatives using Density Functional theory. Optimized geometries and electronic parameters like electron affinity, reorganization energy, frontiers molecular contours, polarizability and hyperpolarizability have been calculated by employing B3PW91/6-311++G (d, p level of theory. Our results show that the Hammett function and geometrical parameters correlates well with the reorganization energies and hyperpolarizability for the series of DMB derivatives studied in this work. The orbital energy study reveals that the electron releasing substituents increase the LUMO energies and electron withdrawing substituents decrease the LUMO energies, reflecting the electron transport character of aryldimesityl borane derivatives. From frontier molecular orbitals diagram it is evident that mesityl rings act as the donor, while the phenylene and Boron atom appear as acceptors in these systems. The calculated hyperpolarizability of secondary amine derivative of DMB is 40 times higher than DMB (1. The electronic excitation contributions to the hyperpolarizability studied by using TDDFT calculation shows that hyperpolarizability correlates well with dipole moment in ground and excited state and excitation energy in terms of the two-level model. Thus the results of these calculations can be helpful in designing the DMB derivatives for efficient electron transport and nonlinear optical material by appropriate substitution with electron releasing or withdrawing substituents on phenyl ring of DMB system.
Realistic level densities in fragment emission at high excitation energies

International Nuclear Information System (INIS)

Mustafa, M.G.; Blann, M.; Ignatyuk, A.V.

1993-01-01

Heavy fragment emission from a 44 100 Ru compound nucleus at 400 and 800 MeV of excitation is analyzed to study the influence of level density models on final yields. An approach is used in which only quasibound shell-model levels are included in calculating level densities. We also test the traditional Fermi gas model for which there is no upper energy limit to the single particle levels. We compare the influence of these two level density models in evaporation calculations of primary fragment excitations, kinetic energies and yields, and on final product yields
Regional level approach for increasing energy efficiency

International Nuclear Information System (INIS)

Viholainen, Juha; Luoranen, Mika; Väisänen, Sanni; Niskanen, Antti; Horttanainen, Mika; Soukka, Risto

2016-01-01

Highlights: • Comprehensive snapshot of regional energy system for decision makers. • Connecting regional sustainability targets and energy planning. • Involving local players in energy planning. - Abstract: Actions for increasing the renewable share in the energy supply and improving both production and end-use energy efficiency are often built into the regional level sustainability targets. Because of this, many local stakeholders such as local governments, energy producers and distributors, industry, and public and private sector operators require information on the current state and development aspects of the regional energy efficiency. The drawback is that an overall view on the focal energy system operators, their energy interests, and future energy service needs in the region is often not available for the stakeholders. To support the local energy planning and management of the regional energy services, an approach for increasing the regional energy efficiency is being introduced. The presented approach can be seen as a solid framework for gathering the required data for energy efficiency analysis and also evaluating the energy system development, planned improvement actions, and the required energy services at the region. This study defines the theoretical structure of the energy efficiency approach and the required steps for revealing such energy system improvement actions that support the regional energy plan. To demonstrate the use of the approach, a case study of a Finnish small-town of Lohja is presented. In the case example, possible actions linked to the regional energy targets were evaluated with energy efficiency analysis. The results of the case example are system specific, but the conducted study can be seen as a justified example of generating easily attainable and transparent information on the impacts of different improvement actions on the regional energy system.
Experimental evaluation of inner-vacancy level energies for comparison with theory

International Nuclear Information System (INIS)

Deslattes, R.D.; Kessler, E.G.

1985-01-01

This chapter deals with progress on the theoretical side in calculations of atomic inner-shell energy levels. In reaching what the authors consider to be the best available body of experimental data about inner-shell energy-level differences, three types of input are used: those lines which have been directly measured with high-resolution double-diffraction instruments; those obtained with high-resolution curved-crystal optics relative to gamma-ray standards, and those (low-energy) lines whose wavelength ratios with respect to directly measured X-ray lines have been taken from a very restricted set of earlier measurements. Application of X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES), appearance-potential spectroscopy (APS), and X-ray emission spectroscopy (XES) to the problem of energy-level difference determination and single-vacancy energy level determination are described
Fermi level alignment in molecular nanojunctions and its relation to charge transfer

DEFF Research Database (Denmark)

Stadler, Robert; Jacobsen, Karsten Wedel

2006-01-01

The alignment of the Fermi level of a metal electrode within the gap of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of a single-molecule junction...... by orders of magnitude. We present a quantitative analysis of the relation between this level alignment (which can be estimated from charging free molecules) and charge transfer for bipyridine and biphenyl dithiolate (BPDT) molecules attached to gold leads based on density functional theory calculations...... end of the gap in the transmission function for bipyridine and at its lower end for BPDT....
Electron Energy Level Statistics in Graphene Quantum Dots

NARCIS (Netherlands)

De Raedt, H.; Katsnellson, M. I.; Katsnelson, M.I.

2008-01-01

Motivated by recent experimental observations of size quantization of electron energy levels in graphene quantum dots [7] we investigate the level statistics in the simplest tight-binding model for different dot shapes by computer simulation. The results are in a reasonable agreement with the
ARRA-Multi-Level Energy Storage and Controls for Large-Scale Wind Energy Integration

Energy Technology Data Exchange (ETDEWEB)

David Wenzhong Gao

2012-09-30

The Project Objective is to design innovative energy storage architecture and associated controls for high wind penetration to increase reliability and market acceptance of wind power. The project goals are to facilitate wind energy integration at different levels by design and control of suitable energy storage systems. The three levels of wind power system are: Balancing Control Center level, Wind Power Plant level, and Wind Power Generator level. Our scopes are to smooth the wind power fluctuation and also ensure adequate battery life. In the new hybrid energy storage system (HESS) design for wind power generation application, the boundary levels of the state of charge of the battery and that of the supercapacitor are used in the control strategy. In the controller, some logic gates are also used to control the operating time durations of the battery. The sizing method is based on the average fluctuation of wind profiles of a specific wind station. The calculated battery size is dependent on the size of the supercapacitor, state of charge of the supercapacitor and battery wear. To accommodate the wind power fluctuation, a hybrid energy storage system (HESS) consisting of battery energy system (BESS) and super-capacitor is adopted in this project. A probability-based power capacity specification approach for the BESS and super-capacitors is proposed. Through this method the capacities of BESS and super-capacitor are properly designed to combine the characteristics of high energy density of BESS and the characteristics of high power density of super-capacitor. It turns out that the super-capacitor within HESS deals with the high power fluctuations, which contributes to the extension of BESS lifetime, and the super-capacitor can handle the peaks in wind power fluctuations without the severe penalty of round trip losses associated with a BESS. The proposed approach has been verified based on the real wind data from an existing wind power plant in Iowa. An
Temperature dependent energy levels of methylammonium lead iodide perovskite

Energy Technology Data Exchange (ETDEWEB)

Foley, Benjamin J.; Marlowe, Daniel L.; Choi, Joshua J., E-mail: jjc6z@virginia.edu, E-mail: mgupta@virginia.edu, E-mail: scudiero@wsu.edu [Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Sun, Keye; Gupta, Mool C., E-mail: jjc6z@virginia.edu, E-mail: mgupta@virginia.edu, E-mail: scudiero@wsu.edu [Department of Electrical and Computer Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Saidi, Wissam A. [Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, Pennsylvania 15261 (United States); Scudiero, Louis, E-mail: jjc6z@virginia.edu, E-mail: mgupta@virginia.edu, E-mail: scudiero@wsu.edu [Chemistry Department and Materials Science and Engineering Program, Washington State University, Pullman, Washington 99164 (United States)

2015-06-15

Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.
A Source-level Energy Optimization Framework for Mobile Applications

DEFF Research Database (Denmark)

Li, Xueliang; Gallagher, John Patrick

2016-01-01

strategies. The framework also lays a foundation for the code optimization by automatic tools. To the best of our knowledge, our work is the first that achieves this for a high-level language such as Java. In a case study, the experimental evaluation shows that our approach is able to save from 6.4% to 50...... process. The source code is the interface between the developer and hardware resources. In this paper, we propose an energy optimization framework guided by a source code energy model that allows developers to be aware of energy usage induced by the code and to apply very targeted source-level refactoring...
Relativistic MR–MP Energy Levels for L-shell Ions of Silicon

Science.gov (United States)

Santana, Juan A.; Lopez-Dauphin, Nahyr A.; Beiersdorfer, Peter

2018-01-01

Level energies are reported for Si V, Si VI, Si VII, Si VIII, Si IX, Si X, Si XI, and Si XII. The energies have been calculated with the relativistic Multi-Reference Møller–Plesset Perturbation Theory method and include valence and K-vacancy states with nl up to 5f. The accuracy of the calculated level energies is established by comparison with the recommended data listed in the National Institute of Standards and Technology (NIST) online database. The average deviation of valence level energies ranges from 0.20 eV in Si V to 0.04 eV in Si XII. For K-vacancy states, the available values recommended in the NIST database are limited to Si XII and Si XIII. The average energy deviation is below 0.3 eV for K-vacancy states. The extensive and accurate data set presented here greatly augments the amount of available reference level energies. We expect our data to ease the line identification of L-shell ions of Si in celestial sources and laboratory-generated plasmas, and to serve as energy references in the absence of more accurate laboratory measurements.
Energy Level Alignment at Aqueous GaN and ZnO Interfaces

Science.gov (United States)

Hybertsen, Mark S.; Kharche, Neerav; Muckerman, James T.

2014-03-01

Electronic energy level alignment at semiconductor-electrolyte interfaces is fundamental to electrochemical activity. Motivated in particular by the search for new materials that can be more efficient for photocatalysis, we develop a first principles method to calculate this alignment at aqueous interfaces and demonstrate it for the specific case of non-polar GaN and ZnO interfaces with water. In the first step, density functional theory (DFT) based molecular dynamics is used to sample the physical interface structure and to evaluate the electrostatic potential step at the interface. In the second step, the GW approach is used to evaluate the reference electronic energy level separately in the bulk semiconductor (valence band edge energy) and in bulk water (the 1b1 energy level), relative to the internal electrostatic energy reference. Use of the GW approach naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. With this predicted interface alignment, specific redox levels in water, with potentials known relative to the 1b1 level, can then be compared to the semiconductor band edge positions. Our results will be discussed in the context of experiments in which photoexcited GaN and ZnO drive the hydrogen evolution reaction. Research carried out at Brookhaven National Laboratory under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.
Fluorescent carbon quantum dots synthesized by chemical vapor deposition: An alternative candidate for electron acceptor in polymer solar cells

Science.gov (United States)

Cui, Bo; Yan, Lingpeng; Gu, Huimin; Yang, Yongzhen; Liu, Xuguang; Ma, Chang-Qi; Chen, Yongkang; Jia, Husheng

2018-01-01

Excitation-wavelength-dependent blue-greenish fluorescent carbon quantum dots (CQDs) with graphite structure were synthesized by chemical vapor deposition (CVD) method. In comparison with those synthesized by hydrothermal method (named H-CQDs), C-CQDs have less hydrophilic terminal groups, showing good solubility in common organic solvents. Furthermore, these synthesized C-CQDs show a low LUMO energy level (LUMO = -3.84 eV), which is close to that of phenyl-C61-butyric acid methyl ester (PC61BM, LUMO = -4.01 eV), the most widely used electron acceptor in polymer solar cells. Photoluminescence quenching of the poly(3-hexylthiophene-2,5-diyl):C-CQDs blended film (P3HT:C-CQDs) indicated that a photo-induced charge transfer between P3HT and C-CQDs occurs in such a composite film. Bulk heterojunction solar cells using C-CQDs as electron acceptors or doping materials were fabricated and tested. High fill factors were achieved for these C-CQDs based polymer solar cells, demonstrating that CQDs synthesized by CVD could be alternative to the fullerene derivatives for applying in polymer solar cells.
Clean Energy Policy Analyses: Analysis of the Status and Impact of Clean Energy Policies at the Local Level

Energy Technology Data Exchange (ETDEWEB)

Busche, S.

2010-12-01

This report takes a broad look at the status of local clean energy policies in the United States to develop a better understanding of local clean energy policy development and the interaction between state and local policies. To date, the majority of clean energy policy research focuses on the state and federal levels. While there has been a substantial amount of research on local level climate change initiatives, this is one of the first analyses of clean energy policies separate from climate change initiatives. This report is one in a suite of reports analyzing clean energy and climate policy development at the local, state, and regional levels.
Clean Energy Policy Analyses. Analysis of the Status and Impact of Clean Energy Policies at the Local Level

Energy Technology Data Exchange (ETDEWEB)

Busche, S. [National Renewable Energy Lab. (NREL), Golden, CO (United States)

2010-12-01

This report takes a broad look at the status of local clean energy policies in the United States to develop a better understanding of local clean energy policy development and the interaction between state and local policies. To date, the majority of clean energy policy research focuses on the state and federal levels. While there has been a substantial amount of research on local level climate change initiatives, this is one of the first analyses of clean energy policies separate from climate change initiatives. This report is one in a suite of reports analyzing clean energy and climate policy development at the local, state, and regional levels.
Spin energy levels in axial symmetry: spin 4

Energy Technology Data Exchange (ETDEWEB)

de Biasi, R S; Portella, P D [Instituto Militar de Engenharia, Rio de Janeiro (Brazil). Secao de Engenharia e Ciencia dos Materiais

1979-01-01

The spin energy levels in axial symmetry are presented, in graphical and tabular form, for a spin 4. The levels are calculated for five different angles between the applied field and the symmetry axis 0/sup 0/, 30/sup 0/, 45/sup 0/, 60 and 90/sup 0/.
Electron Dynamics in the Core-Excited CS 2 Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy

OpenAIRE

Marchenko , T; Carniato , S; Journel , L; Guillemin , R; Kawerk , E; Žitnik , M; Kavčič , M; Bučar , K; Bohinc , R; Petric , M; Vaz Da Cruz , V; Gel 'mukhanov , F; Simon , Marielle

2015-01-01

International audience; We present an experimental and theoretical study of resonant inelastic x-ray scattering (RIXS) in the carbon disulphide CS 2 molecule near the sulfur K-absorption edge. We observe a strong evolution of the RIXS spectral profile with the excitation energy tuned below the lowest unoccupied molecular orbital (LUMO) absorption resonance. The reason for this is twofold. Reducing the photon energy in the vicinity of the LUMO absorption resonance leads to a relative suppressi...

Energy conservation in China: Key provincial sectors at two-digit level

International Nuclear Information System (INIS)

Liao, Hua; Du, Jian; Wei, Yi-Ming

2013-01-01

Highlights: ► We identify the keys for energy conversation across China’s 31 provinces × 65 sectors. ► The results are visualized in map and matrix tables, and easy for use. ► 39 Industrial sectors by province are classified into three categories for conservation. ► There is large energy wasting in the public management sector. ► There are both urban–rural gap and provincial inequality on electricity consumption. - Abstract: In March 2011, China’s central government set a new challenging target of reducing its energy intensity by 16% during 2011–2015, after it had achieved a reduction of 19.1% during 2006–2010. And this new target was assigned to provincial authorities in August 2011. However, China’s provincial energy-economic developments are unbalanced and different provinces have different key sectors for energy conservation. Most previous studies focused on provincial energy efficiency at the aggregate level, or the three-industry level (or one-digit level). However, whether for policy decision or academic research, it is necessary to further subdivide the sectors. In this paper, we use three indicators (Gini Coefficient, energy consumption share and energy intensity) to compare provincial energy conservation potentials at the two-digit sector level. To our knowledge, this paper is the first one to identify the keys for energy conversation across the 31 provinces × 65 sectors. And the results are shown in visualized maps and matrix tables to help identify the key province × sectors for energy conservation easier. This also helps the central and provincial governments to distinguish key sectors when they monitor the energy conservation progress
Effect of temperature-dependent energy-level shifts on a semiconductor's Peltier heat

International Nuclear Information System (INIS)

Emin, D.

1984-01-01

The Peltier heat of a charge carrier in a semiconductor is calculated for the situation in which the electronic energy levels are temperature dependent. The temperature dependences of the electronic energy levels, generally observed optically, arise from their dependences on the vibrational energy of the lattice (e.g., as caused by thermal expansion). It has been suggested that these temperature dependences will typically have a major effect on the Peltier heat. The Peltier heat associated with a given energy level is a thermodynamic quantity; it is the product of the temperature and the change of the entropy of the system when a carrier is added in that level. As such, the energy levels cannot be treated as explicitly temperature dependent. The electron-lattice interaction causing the temperature dependence must be expressly considered. It is found that the carrier's interaction with the atomic vibrations lowers its electronic energy. However, the interaction of the carrier with the atomic vibrations also causes an infinitesimal lowering (approx.1/N) of each of the N vibrational frequencies. As a result, there is a finite carrier-induced increase in the average vibrational energy. Above the Debye temperature, this cancels the lowering of the carrier's electronic energy. Thus, the standard Peltier-heat formula, whose derivation generally ignores the temperature dependence of the electronic energy levels, is regained. This explains the apparent success of the standard formula in numerous analyses of electronic transport experiments
Ground level enhancement (GLE) energy spectrum parameters model

Science.gov (United States)

Qin, G.; Wu, S.

2017-12-01

We study the ground level enhancement (GLE) events in solar cycle 23 with the four energy spectra parameters, the normalization parameter C, low-energy power-law slope γ 1, high-energy power-law slope γ 2, and break energy E0, obtained by Mewaldt et al. 2012 who fit the observations to the double power-law equation. we divide the GLEs into two groups, one with strong acceleration by interplanetary (IP) shocks and another one without strong acceleration according to the condition of solar eruptions. We next fit the four parameters with solar event conditions to get models of the parameters for the two groups of GLEs separately. So that we would establish a model of energy spectrum for GLEs for the future space weather prediction.
Factor Analysis of Residential Energy Consumption at the Provincial Level in China

Directory of Open Access Journals (Sweden)

Weibin Lin

2014-11-01

Full Text Available This paper analyzes the differences in the amount and the structure of residential energy consumption at the provincial level in China and identifies the hidden factors behind such differences. The econometrical analysis reveals that population, economic development level, energy resource endowment and climatic conditions are the main factors driving residential energy consumption; while the regional differences in energy consumption per capita and the consumption structure can be mainly illustrated by various economic development levels, energy resource endowments and climatic conditions. Economic development level has a significant positive impact on the proportion of gasoline consumption, whereas its impact on the proportion of electricity consumption is not notable; energy resource endowment and climatic condition indirectly affect both the proportion of electricity consumption and that of gasoline consumption, primarily through their impacts on the proportions of coal consumption and heat consumption.
Spectrum and energy levels of five-times ionized zirconium (Zr VI)

Science.gov (United States)

Reader, Joseph; Lindsay, Mark D.

2016-02-01

We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ˜420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ˜135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm-1 (96.38 ± 0.04 eV).
Single-source dual-energy spectral multidetector CT of pancreatic adenocarcinoma: Optimization of energy level viewing significantly increases lesion contrast

International Nuclear Information System (INIS)

Patel, B.N.; Thomas, J.V.; Lockhart, M.E.; Berland, L.L.; Morgan, D.E.

2013-01-01

Aim: To evaluate lesion contrast in pancreatic adenocarcinoma patients using spectral multidetector computed tomography (MDCT) analysis. Materials and methods: The present institutional review board-approved, Health Insurance Portability and Accountability Act of 1996 (HIPAA)-compliant retrospective study evaluated 64 consecutive adults with pancreatic adenocarcinoma examined using a standardized, multiphasic protocol on a single-source, dual-energy MDCT system. Pancreatic phase images (35 s) were acquired in dual-energy mode; unenhanced and portal venous phases used standard MDCT. Lesion contrast was evaluated on an independent workstation using dual-energy analysis software, comparing tumour to non-tumoural pancreas attenuation (HU) differences and tumour diameter at three energy levels: 70 keV; individual subject-optimized viewing energy level (based on the maximum contrast-to-noise ratio, CNR); and 45 keV. The image noise was measured for the same three energies. Differences in lesion contrast, diameter, and noise between the different energy levels were analysed using analysis of variance (ANOVA). Quantitative differences in contrast gain between 70 keV and CNR-optimized viewing energies, and between CNR-optimized and 45 keV were compared using the paired t-test. Results: Thirty-four women and 30 men (mean age 68 years) had a mean tumour diameter of 3.6 cm. The median optimized energy level was 50 keV (range 40–77). The mean ± SD lesion contrast values (non-tumoural pancreas – tumour attenuation) were: 57 ± 29, 115 ± 70, and 146 ± 74 HU (p = 0.0005); the lengths of the tumours were: 3.6, 3.3, and 3.1 cm, respectively (p = 0.026); and the contrast to noise ratios were: 24 ± 7, 39 ± 12, and 59 ± 17 (p = 0.0005) for 70 keV, the optimized energy level, and 45 keV, respectively. For individuals, the mean ± SD contrast gain from 70 keV to the optimized energy level was 59 ± 45 HU; and the mean ± SD contrast gain from the optimized energy level to 45 ke
How to Draw Energy Level Diagrams in Excitonic Solar Cells.

Science.gov (United States)

Zhu, X-Y

2014-07-03

Emerging photovoltaic devices based on molecular and nanomaterials are mostly excitonic in nature. The initial absorption of a photon in these materials creates an exciton that can subsequently dissociate in each material or at their interfaces to give charge carriers. Any attempt at mechanistic understanding of excitonic solar cells must start with drawing energy level diagrams. This seemingly elementary exercise, which is described in textbooks for inorganic solar cells, has turned out to be a difficult subject in the literature. The problem stems from conceptual confusion of single-particle energy with quasi-particle energy and the misleading practice of mixing the two on the same energy level diagram. Here, I discuss how to draw physically accurate energy diagrams in excitonic solar cells using only single-particle energies (ionization potentials and electron affinities) of both ground and optically excited states. I will briefly discuss current understanding on the electronic energy landscape responsible for efficient charge separation in excitonic solar cells.
Energy levels of germanium, Ge I through Ge XXXII

International Nuclear Information System (INIS)

Sugar, J.; Musgrove, A.

1993-01-01

Atomic energy levels of germanium have been compiled for all stages of ionization for which experimental data are available. No data have yet been published for Ge VIII through Ge XIII and Ge XXXII. Very accurate calculated values are compiled for Ge XXXI and XXXII. Experimental g-factors and leading percentages from calculated eigenvectors of levels are given. A value for the ionization energy, either experimental when available or theoretical, is included for the neutral atom and each ion. section
Citizen awareness level of the peaceful uses of atomic energy

International Nuclear Information System (INIS)

Elfawairs, Kh.; Elammari, M.

2015-01-01

This paper aims to know the level of public awareness of different types of people, about the peaceful application of nuclear energy. A questionnaire about this subject was distributed randomly in different cities in Libya; the questionnaire was targeting males and females with different educational levels. From data obtained and which was analyzed statistically comparing the educational level with the level of awareness. It was found that the highest contribution was for those holding university degrees 43%. Data analysis showed that 50.5% of the total number do not know what is meant by the peaceful uses of atomic energy and this significantly related to the educational level at significance level ∝=0.01. Concerning the assessment of environmental awareness of the Libyan citizens, 83.3% said that it is weak and the relation is not signification. Concerning the best ways of making people more aware of atomic energy and its peaceful uses 63.9% said all possible means should be used and 21.3% said practical application is the best way, where 13.9% said that they don't know. About the uses of nuclear technology in different fields, the participants had different views. From this study it was concluded that a%. Warnaco programs concerning the peaceful uses of atomic energy should be intensified.(author)
Estimating Solar Energy Potential in Buildings on a Global Level

DEFF Research Database (Denmark)

Petrichenko, Ksenia

2015-01-01

This chapter contributes to the debate around net-zero energy concept from a global perspective. By means of comprehensive modelling, it analyses how much global building energy consumption could be reduced through utilisation of building-integrated solar energy technologies and energy......-efficiency improvements. Valuable insights on the locations and building types, in which it is feasible to achieve a net-zero level of energy performance through solar energy utilisation, are presented in world maps....
Energy balance of lactating primiparous sows as affected by feeding level and dietary energy source

OpenAIRE

Brand, van den, H.; Heetkamp, M.J.W.; Soede, N.M.; Schrama, J.W.; Kemp, B.

2000-01-01

The effects of feeding level and major dietary energy source used during lactation on sow milk composition, piglet body composition, and energy balance of sows were determined. During a 21-d lactation, 48 primiparous sows were fed either a Fat-rich (134.9 g/kg fat; 196.8 g/kg carbohydrate) or a Starch-rich (33.2 g/kg fat; 380.9 g/kg carbohydrate) diet at either a High (44 MJ NE/d; 1,050 g protein/d) or a Low (33 MJ NE/d; 790 g protein/d) feeding level. Within each feeding level, the two diets...
Impurity energy level in the Haldane gap

International Nuclear Information System (INIS)

Wang Wei; Lu Yu

1995-11-01

An impurity bond J' in a periodic 1D antiferromagnetic spin 1 chain with exchange J is considered. Using the numerical density matrix renormalization group method, we find an impurity energy level in the Haldane gap, corresponding to a bound state near the impurity bond. When J' J. The impurity level appears only when the deviation dev = (J'- J)/J' is greater than B c , which is close to 0.3 in our calculation. (author). 15 refs, 4 figs
Spectrum and energy levels of five-times ionized zirconium (Zr VI)

International Nuclear Information System (INIS)

Reader, Joseph; Lindsay, Mark D

2016-01-01

We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ∼420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s 2 4p 5 , 4s4p 6 , 4s 2 4p 4 4d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s 2 4p 4 5d are tentative. We determined Ritz-type wavelengths for ∼135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree–Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm −1 (96.38 ± 0.04 eV). (paper)
Single-source dual-energy spectral multidetector CT of pancreatic adenocarcinoma: optimization of energy level viewing significantly increases lesion contrast.

Science.gov (United States)

Patel, B N; Thomas, J V; Lockhart, M E; Berland, L L; Morgan, D E

2013-02-01

To evaluate lesion contrast in pancreatic adenocarcinoma patients using spectral multidetector computed tomography (MDCT) analysis. The present institutional review board-approved, Health Insurance Portability and Accountability Act of 1996 (HIPAA)-compliant retrospective study evaluated 64 consecutive adults with pancreatic adenocarcinoma examined using a standardized, multiphasic protocol on a single-source, dual-energy MDCT system. Pancreatic phase images (35 s) were acquired in dual-energy mode; unenhanced and portal venous phases used standard MDCT. Lesion contrast was evaluated on an independent workstation using dual-energy analysis software, comparing tumour to non-tumoural pancreas attenuation (HU) differences and tumour diameter at three energy levels: 70 keV; individual subject-optimized viewing energy level (based on the maximum contrast-to-noise ratio, CNR); and 45 keV. The image noise was measured for the same three energies. Differences in lesion contrast, diameter, and noise between the different energy levels were analysed using analysis of variance (ANOVA). Quantitative differences in contrast gain between 70 keV and CNR-optimized viewing energies, and between CNR-optimized and 45 keV were compared using the paired t-test. Thirty-four women and 30 men (mean age 68 years) had a mean tumour diameter of 3.6 cm. The median optimized energy level was 50 keV (range 40-77). The mean ± SD lesion contrast values (non-tumoural pancreas - tumour attenuation) were: 57 ± 29, 115 ± 70, and 146 ± 74 HU (p = 0.0005); the lengths of the tumours were: 3.6, 3.3, and 3.1 cm, respectively (p = 0.026); and the contrast to noise ratios were: 24 ± 7, 39 ± 12, and 59 ± 17 (p = 0.0005) for 70 keV, the optimized energy level, and 45 keV, respectively. For individuals, the mean ± SD contrast gain from 70 keV to the optimized energy level was 59 ± 45 HU; and the mean ± SD contrast gain from the optimized energy level to 45 keV was 31 ± 25 HU (p = 0
Dual-Level Game-Based Energy Efficiency and Fairness for Green Cellular Networks

Directory of Open Access Journals (Sweden)

Sungwook Kim

2016-01-01

Full Text Available In the recent decades, cellular networks have revolutionized the way of next generation communication networks. However, due to the global climate change, reducing the energy consumption of cellular infrastructures is an important and urgent problem. In this study, we propose a novel two-level cooperative game framework for improving the energy efficiency and fairness in cellular networks. For the energy efficiency, base stations (BSs constantly monitor the current traffic load and cooperate with each other to maximize the energy saving. For the energy fairness, renewable energy can be shared dynamically while ensuring the fairness among BSs. To achieve an excellent cellular network performance, the concepts of the Raiffa Bargaining Solution and Jain’s fairness are extended and practically applied to our dual-level cooperative game model. Through system level simulations, the proposed scheme is evaluated and compared with other existing schemes. The simulation results show that our two-level game approach outperforms the existing schemes in providing a better fair-efficient system performance.
Parametric Statistics of Individual Energy Levels in Random Hamiltonians

OpenAIRE

Smolyarenko, I. E.; Simons, B. D.

2002-01-01

We establish a general framework to explore parametric statistics of individual energy levels in disordered and chaotic quantum systems of unitary symmetry. The method is applied to the calculation of the universal intra-level parametric velocity correlation function and the distribution of level shifts under the influence of an arbitrary external perturbation.
Advances in the Synthesis of Small Molecules as Hole Transport Materials for Lead Halide Perovskite Solar Cells.

Science.gov (United States)

Rodríguez-Seco, Cristina; Cabau, Lydia; Vidal-Ferran, Anton; Palomares, Emilio

2018-04-17

Over hundreds of new organic semiconductor molecules have been synthesized as hole transport materials (HTMs) for perovskite solar cells. However, to date, the well-known N 2 , N 2 , N 2' , N 2' , N 7 , N 7 , N 7' , octakis-(4-methoxyphenyl)-9,9-spirobi-[9,9'-spirobi[9 H-fluorene]-2,2',7,7'-tetramine (spiro-OMeTAD) is still the best choice for the best perovskite device performance. Nevertheless, there is a consensus that spiro-OMeTAD by itself is not stable enough for long-term stable devices, and its market price makes its use in large-scale production costly. Novel synthetic routes for new HTMs have to be sought that can be carried out in fewer synthetic steps and can be easily scaled up for commercial purposes. On the one hand, synthetic chemists have taken, as a first approach, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the spiro-OMeTAD molecule as a reference to synthesize molecules with similar energy levels, although these HOMO and LUMO energy levels often have been measured indirectly in solution using cyclic voltammetry. On the other hand, the "spiro" chemical core has also been studied as a structural motif for novel HTMs. However, only a few molecules incorporated as HTMs in complete functional perovskite solar cells have been capable of matching the performance of the best-performing perovskite solar cells made using spiro-OMeTAD. In this Account, we describe the advances in the synthesis of HTMs that have been tested in perovskite solar cells. The comparison of solar cell efficiencies is of course very challenging because the solar cell preparation conditions may differ from laboratory to laboratory. To extract valuable information about the HTM molecular structure-device function relationship, we describe those examples that always have used spiro-OMeTAD as a control device and have always used identical experimental conditions (e.g., the use of the same chemical dopant for the HTM or
Energy Levels of Defects Created in Silicon Supersaturated with Transition Metals

Science.gov (United States)

García, H.; Castán, H.; Dueñas, S.; García-Hemme, E.; García-Hernansaz, R.; Montero, D.; González-Díaz, G.

2018-03-01

Intermediate-band semiconductors have attracted much attention for use in silicon-based solar cells and infrared detectors. In this work, n-Si substrates have been implanted with very high doses (1013 cm-2 and 1014 cm-2) of vanadium, which gives rise to a supersaturated layer inside the semiconductor. However, the Mott limit was not exceeded. The energy levels created in the supersaturated silicon were studied in detail by means of thermal admittance spectroscopy. We found a single deep center at energy near E C - 200 meV. This value agrees with one of the levels found for vanadium in silicon. The capture cross-section values of the deep levels were also calculated, and we found a relationship between the capture cross-section and the energy position of the deep levels which follows the Meyer-Neldel rule. This process usually appears in processes involving multiple excitations. The Meyer-Neldel energy values agree with those previously obtained for silicon supersaturated with titanium and for silicon contaminated with iron.
Influence of acceptor on charge mobility in stacked π-conjugated polymers

Science.gov (United States)

Sun, Shih-Jye; Menšík, Miroslav; Toman, Petr; Gagliardi, Alessio; Král, Karel

2018-02-01

We present a quantum molecular model to calculate mobility of π-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.
Energy efficiency, human behavior, and economic growth: Challenges to cutting energy demand to sustainable levels

Science.gov (United States)

Santarius, Tilman

2015-03-01

Increasing energy efficiency in households, transportation, industries, and services is an important strategy to reduce energy service demand to levels that allow the steep reduction of greenhouse gases, and a full fledged switch of energy systems to a renewable basis. Yet, technological efficiency improvements may generate so-called rebound effects, which may `eat up' parts of the technical savings potential. This article provides a comprehensive review of existing research on these effects, raises critiques, and points out open questions. It introduces micro-economic rebound effect and suggests extending consumer-side analysis to incorporate potential `psychological rebound effects.' It then discusses meso-economic rebound effects, i.e. producer-side and market-level rebounds, which so far have achieved little attention in the literature. Finally, the article critically reviews evidence for macro-economic rebound effects as energy efficiency-induced economic growth impacts. For all three categories, the article summarizes assessments of their potential quantitative scope, while pointing out remaining methodological weaknesses and open questions. As a rough "rule of thumb", in the long term and on gross average, only half the technical savings potential of across-the-board efficiency improvements may actually be achieved in the real world. Policies that aim at cutting energy service demand to sustainable levels are well advised to take due note of detrimental behavioral and economic growth impacts, and should foster policies and measures that can contain them.

Geometric and electronic structures of small GaN clusters

Energy Technology Data Exchange (ETDEWEB)

Song Bin; Cao Peilin

2004-08-02

The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.
Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

Science.gov (United States)

Liechty, Derek S.; Lewis, Mark

2010-01-01

A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.
Exciplex formation in blended spin-cast films of fluorene-linked dyes and bisphthalimide quenchers.

Science.gov (United States)

Stewart, David J; Dalton, Matthew J; Swiger, Rachel N; Cooper, Thomas M; Haley, Joy E; Tan, Loon-Seng

2013-05-16

Spin-cast films of dyes (donor-π-donor, donor-π-acceptor, and acceptor-π-acceptor type, where the donor is Ph2N-, the acceptor is 2-benzothiazoyl, and the π-linker is 9,9-diethylfluorene) blended with nonconjugated bisphthalimides were prepared. Upon visible-light excitation of the dyes, quenching of the excited state occurs by exciplex formation between dye and bisphthalimide molecules or, in some cases, by excimer formation or aggregation-induced emission between two dye molecules. The extent of exciplex formation is dependent on the driving force, which can be calculated using the energy difference between the lowest unoccupied molecular orbitals (LUMOs) of the dyes and bisphthalimides. The results show that complete exciplex formation occurs when this driving force is greater than 0.57 eV whereas partial exciplex formation occurs when the driving force is between 0.28 and 0.57 eV. The exciplex emission energies can also be predicted by calculating the difference between the LUMO level of the bisphthalimide and the highest occupied molecular orbital (HOMO) of the dye. These calculated values, which were obtained from the electrochemically determined energy levels, showed good agreement with the observed emission energies. The exciplex lifetimes were found to be significantly longer than the lifetimes of the lone dyes. These exciplexes formed from nonlinked donors and acceptors in the solid state might have potential uses in nonlinear photonics.
n-Type Azaacenes Containing B←N Units.

Science.gov (United States)

Min, Yang; Dou, Chuandong; Tian, Hongkun; Geng, Yanhou; Liu, Jun; Wang, Lixiang

2018-02-12

We disclose a novel strategy to design n-type acenes through the introduction of boron-nitrogen coordination bonds (B←N). We synthesized two azaacenes composed of two B←N units and six/eight linearly annelated rings. The B←N unit significantly perturbed the electronic structures of the azaacenes: Unique LUMOs delocalized over the entire acene skeletons and decreased aromaticity of the B←N-adjacent rings. Most importantly, these B←N-containing azaacenes exhibited low-lying LUMO energy levels and high electron affinities, thus leading to n-type character. The solution-processed organic field-effect transistor based on one such azaacene exhibited unipolar n-type characteristics with an electron mobility of 0.21 cm 2 V -1 s -1 . © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
On Low Energy Levels in {sup 185}W

Energy Technology Data Exchange (ETDEWEB)

Malmskog, S G; Hoejeberg, M; Berg, V

1969-02-15

Gamma ray spectra in the decay of {sup 185}Ta and {sup 185m}W have been studied with Ge (Li) detectors. The {sup 185m}W isomeric transition at 131.6 keV is shown to be of E3 multipolarity. A level scheme of {sup 185}W is proposed with the following energy levels (energies in keV, spin and K quantum numbers in brackets): 0 (3/2{sup -} 3/2), 23.5 (1/2{sup -} 1/2), 65.9 (5/2{sup -} 3/2), 93.5 (3/2{sup -} 1/2) (uncertain), 173.9 (7/2{sup -} 3/2), 188.1 (5/2{sup -} 1/2), 197.5 (11/2{sup +} 11/2) , 243.5 (7/2{sup -} 7/2), and 390.8 (9/2{sup -} 7/2)
Energy levels and radiative rates for transitions in Ti VI

International Nuclear Information System (INIS)

Aggarwal, K M; Keenan, F P; Msezane, A Z

2013-01-01

We report on calculations of energy levels, radiative rates, oscillator strengths and line strengths for transitions among the lowest 253 levels of the (1s 2 2s 2 2p 6 ) 3s 2 3p 5 , 3s3p 6 , 3s 2 3p 4 3d, 3s3p 5 3d, 3s 2 3p 3 3d 2 , 3s 2 3p 4 4s, 3s 2 3p 4 4p and 3s 2 3p 4 4d configurations of Ti VI. The general-purpose relativistic atomic structure package and flexible atomic code are adopted for the calculations. Radiative rates, oscillator strengths and line strengths are reported for all electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2) and magnetic quadrupole (M2) transitions among the 253 levels, although calculations have been performed for a much larger number of levels. Comparisons are made with existing available results and the accuracy of the data is assessed. Additionally, lifetimes for all 253 levels are listed, although comparisons with other theoretical results are limited to only 88 levels. Our energy levels are estimated to be accurate to better than 1% (within 0.03 Ryd), whereas results for other parameters are probably accurate to better than 20%. A reassessment of the energy level data on the National Institute of Standards and Technology website for Ti VI is suggested. (paper)
Energy efficiency, human behavior, and economic growth: Challenges to cutting energy demand to sustainable levels

Energy Technology Data Exchange (ETDEWEB)

Santarius, Tilman, E-mail: tilman@santarius.de [Visiting Scholar, Institute of European Studies and Energy and Resources Group, University of California, Berkeley, 310 Barrows Hall, Berkeley, CA 94720-3050 (United States)

2015-03-30

Increasing energy efficiency in households, transportation, industries, and services is an important strategy to reduce energy service demand to levels that allow the steep reduction of greenhouse gases, and a full fledged switch of energy systems to a renewable basis. Yet, technological efficiency improvements may generate so-called rebound effects, which may ‘eat up’ parts of the technical savings potential. This article provides a comprehensive review of existing research on these effects, raises critiques, and points out open questions. It introduces micro-economic rebound effect and suggests extending consumer-side analysis to incorporate potential ‘psychological rebound effects.’ It then discusses meso-economic rebound effects, i.e. producer-side and market-level rebounds, which so far have achieved little attention in the literature. Finally, the article critically reviews evidence for macro-economic rebound effects as energy efficiency-induced economic growth impacts. For all three categories, the article summarizes assessments of their potential quantitative scope, while pointing out remaining methodological weaknesses and open questions. As a rough “rule of thumb”, in the long term and on gross average, only half the technical savings potential of across-the-board efficiency improvements may actually be achieved in the real world. Policies that aim at cutting energy service demand to sustainable levels are well advised to take due note of detrimental behavioral and economic growth impacts, and should foster policies and measures that can contain them.
Spectrum and energy levels of six-times-ionized molybdenum (Mo VII)

International Nuclear Information System (INIS)

Reader, J.

1990-01-01

The spectrum of the kryptonlike ion Mo VII was observed from 140 to 2274 A with sliding-spark discharges on 10.7-m normal- and grazing-incidence spectrographs. Experimental energies were determined for all levels of the 4s 2 4p 6 , 4s 2 4p 5 4d, 4f, 5s, 5p, 5d, 5f, 5g, and 4s4p 6 4d configurations. A few levels of the 4s 2 4p 4 4d 2 configuration were also found. A total of 399 lines were classified as transitions between 86 observed levels. The observed configurations were theoretically interpreted. The energy parameters determined by least-squares fits to the observed levels are compared with Hartree--Fock calculations. A revised value of the ionization energy was obtained by using the energy of the 4p 5 5g configuration together with an isoelectronically extrapolated value of the effective quantum number n(5g). The adopted limit is 1 013 340±200 cm -1 (125.64±0.02 eV)
Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

Science.gov (United States)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.
Energy innovation and renewable energy consumption in the correction of air pollution levels

International Nuclear Information System (INIS)

Alvarez-Herranz, Agustin; Balsalobre-Lorente, Daniel; Shahbaz, Muhammad; Cantos, José María

2017-01-01

This study analyses the relationship between economic growth and environmental pollution. Specifically, it investigates the presence of an environmental Kuznets curve (EKC) in 17 OECD countries over the period of 1990–2012. The results confirm the existence of an N-shaped EKC relationship between income and environmental degradation. The study offers a novel methodological contribution that makes it possible to explain the environmental pollution process through the analysis of low-carbon technologies. This demonstrates how income levels affect energy consumption and how higher energy demand leads to a larger share of fossil sources in the energy mix and, thus, increased greenhouse gas (GHG) emissions. The effect on per capita GHG emissions is explored in a model containing a dampening variable that moderates the relationship between energy consumption and income. This empirical evidence helps to explain the interaction between energy regulation, economic growth and carbon emissions. This study also confirms the positive effect that energy innovation process exerts on environmental pollution. Finally, it is noted that renewable energy sources help to improve air quality. - Highlights: • An inverted N-shaped relationship between economic growth and environmental degradation in OECD countries is validated. • Energy regulatory policies exert positive effect on environmental quality. • Energy innovation processes delays the technical obsolescence. • Energy innovation process requires a time lag to become fully efficient.
Excitation energy and angular momentum dependence of the nuclear level densities

International Nuclear Information System (INIS)

Razavi, R.; Kakavand, T.; Behkami, A. N.

2007-01-01

We have investigated the excitation energy (E) dependence of nuclear level density for Bethe formula and constant temperature model. The level density parameter aa nd the back shifted energy from the Bethe formula are obtained by fitting the complete level schemes. Also the level density parameters from the constant temperature model have been determined for several nuclei. we have shown that the microscopic theory provides more precise information on the nuclear level densities. On the other hand, the spin cut-off parameter and effective moment of inertia are determined by studying of the angular momentum (J) dependence of the nuclear level density, and effective moment of inertia is compared with rigid body value.
The multi-level perspective analysis: Indonesia geothermal energy transition study

Science.gov (United States)

Wisaksono, A.; Murphy, J.; Sharp, J. H.; Younger, P. L.

2018-01-01

The study adopts a multi-level perspective in technology transition to analyse how the transition process in the development of geothermal energy in Indonesia is able to compete against the incumbent fossil-fuelled energy sources. Three levels of multi-level perspective are socio-technical landscape (ST-landscape), socio-technical regime (ST-regime) and niche innovations in Indonesia geothermal development. The identification, mapping and analysis of the dynamic relationship between each level are the important pillars of the multi-level perspective framework. The analysis considers the set of rules, actors and controversies that may arise in the technological transition process. The identified geothermal resource risks are the basis of the emerging geothermal technological innovations in Indonesian geothermal. The analysis of this study reveals the transition pathway, which yields a forecast for the Indonesian geothermal technology transition in the form of scenarios and probable impacts.
Energy levels, lifetimes and radiative data of W LV

Science.gov (United States)

Ding, Xiao-bin; Sun, Rui; Koike, Fumihiro; Murakami, Izumi; Kato, Daiji; Sakaue, Hiroyuki A.; Nakamura, Nobuyuki; Dong, Chen-zhong

2018-01-01

Calculations of energy levels, radiative data and lifetimes are reported for tungsten Ca-like ion (W LV) by using multi-configuration Dirac-Fock (MCDF) method. The GRASP2K package is adopted to carry out a large-scale systematic computation with a restricted active space treatment; the Breit interaction and QED effects are included in subsequent relativistic configuration interaction calculations. The energies and lifetimes of the lowest 119 levels are listed; the main leading configuration of the levels is of the ground state configuration [Ne]3s23p63d2 and the first excited configuration [Ne]3s23p53d3. The wavelengths, radiative rates and oscillator strengths for relatively strong E1, E2, M1, and M2 transitions are listed. Comparisons with earlier experimental and theoretical values are made. The average relative deviations of energy levels from the NIST results and E1 transition wavelengths from the EBIT experimental results have turned to be only 0.20% and 0.13%, respectively. The other present results are in reasonable agreement with available data. These agreements confirm the reliability and accuracy of the current results. The present datasets may help us with the investigation of the electron-electron correlation effects in complex multi-electron highly charged heavy ions and of the diagnosis of tungsten impurity plasmas in fusion science.
City-Level Energy Decision Making. Data Use in Energy Planning, Implementation, and Evaluation in U.S. Cities

Energy Technology Data Exchange (ETDEWEB)

Aznar, Alexandra [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Day, Megan [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Doris, Elizabeth [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Mathur, Shivani [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Donohoo-Vallett, Paul [U.S. Department of Energy, Washington, DC (United States)

2015-07-08

The Cities-LEAP technical report, City-Level Energy Decision Making: Data Use in Energy Planning, Implementation, and Evaluation in U.S. Cities, explores how a sample of cities incorporates data into making energy-related decisions. This report provides the foundation for forthcoming components of the Cities-LEAP project that will help cities improve energy decision making by mapping specific city energy or climate policies and actions to measurable impacts and results.
On expectation values for nuclear energy levels

International Nuclear Information System (INIS)

De Wet, J.A.

1978-01-01

The nuclear model is built up by constructing measured states, including the ground state, from the vacuum state. All states are, however, not accessible from the ground state so that selection rules may be found which at the same time impose even more stringent conditions on the labelling of energy levels. These are the subject of this paper
Spin energy levels in axial symmetry: spin 3/2

Energy Technology Data Exchange (ETDEWEB)

de Biasi, R S; Portella, P D [Instituto Militar de Engenharia, Rio de Janeiro (Brazil). Secao de Engenharia e Ciencia dos Materiais

1977-01-01

The spin energy levels in axial symmetry are presented, in graphical and tabular form, for a spin 3/2. The levels are calculated for five different angles between the applied field and the symmetry axis: 0/sup 0/, 30/sup 0/, 45/sup 0/, 60/sup 0/ and 90/sup 0/.
Lamb shift of energy levels in quantum rings

International Nuclear Information System (INIS)

Kryuchkyan, G Yu; Kyriienko, O; Shelykh, I A

2015-01-01

We study the vacuum radiative corrections to energy levels of a confined electron in quantum rings. The calculations are provided for the Lamb shift of energy levels in a low-momentum region of virtual photons and for both one-dimensional and two-dimensional quantum rings. We show that contrary to the well known case of a hydrogen atom the value of the Lamb shift increases with the magnetic momentum quantum number m. We also investigate the dependence of the Lamb shift on magnetic flux piercing the ring and demonstrate a presence of magnetic-flux-dependent oscillations. For a one-dimensional ring the value of the shift strongly depends on the radius of the ring. It is small for semiconductor rings but can attain measurable quantities in natural organic ring-shape molecules, such as benzene, cycloalcanes and porphyrins. (paper)
Energy balance of lactating primiparous sows as affected by feeding level and dietary energy source

NARCIS (Netherlands)

Brand, van den H.; Heetkamp, M.J.W.; Soede, N.M.; Schrama, J.W.; Kemp, B.

2000-01-01

The effects of feeding level and major dietary energy source used during lactation on sow milk composition, piglet body composition, and energy balance of sows were determined. During a 21-d lactation, 48 primiparous sows were fed either a Fat-rich (134.9 g/kg fat; 196.8 g/kg carbohydrate) or a
Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes.

Science.gov (United States)

Kuamit, Thanawit; Ratanasak, Manussada; Rungnim, Chompoonut; Parasuk, Vudhichai

2017-11-25

Effects of size, shape, and pyrene doping on electronic properties of graphene nanoflakes (GNFs) were theoretically investigated using density functional theory method with PBE, B3PW91, and M06-2X functionals and cc-pVDZ basis set. Two shapes of zigzag GNFs, hexagonal (HGN) and rhomboidal (RGN), were considered. The energy band gap of GNF depends on shape and decreases with size. The HGN has larger band gap energy (1.23-3.96 eV) than the RGN (0.13-2.12 eV). The doping of pyrene and pyrene derivatives on both HGN and RGN was also studied. The adsorption energy of pyrene and pyrene derivatives on GNF does not depend on the shape of GNFs with energies between 21 and 27 kcal mol -1 . The substituent on pyrene enhances the binding to GNF but the strength does not depend on electron withdrawing or donating capability. The doping by pyrene and pyrene derivatives also shifts the HOMO and LUMO energies of GNFs. Both positive (destabilizing) and negative (stabilizing) shifts on HOMO and LUMO of GNFs were seen. The direction and magnitude of the shift do not follow the electron withdrawing and donating capability of pyrene substituents. However, only a slight shift was observed for doped RGN. A shift of 0.19 eV was noticed for HOMO of HGN doped with 1-aminopyrene (pyNH 2 ) and of 0.04 eV for LUMO of HGN doped with 1-pyrenecarboxylic acid (pyCOOH). Graphical Abstract HOMO and LUMO Energies of pyrene/pyrene derivatives doped Graphene Nanoflakes.
Fine-structure energy levels and radiative lifetime in Mo XIV

International Nuclear Information System (INIS)

Wang Xiaodong; Pei Dong; Jiang Renbin; Wang Wanjue

2002-01-01

Energy levels, radiative lifetime and various transition parameters for allowed transitions among the 1508 fine-structure levels belong to the (1s 2 2s 2 2p 6 3s 2 3p 6 ) 3d 10 4l, 3d 9 4l 2 , 3d 10 5l, 3d 9 4l4m, 3d 10 6l, 3d 10 7l and so on configurations of the Cu-like ions Mo XIV have been calculated by using the expanded fully relativistic GRASP code. The results are compared with those available in the literature, and the accuracy of the present data is assessed. Energy levels are expected to be accurate to within 0.81%. The authors have found some long lifetime levels

Crest Level Optimization of the Multi Level Overtopping based Wave Energy Converter Seawave Slot-Cone Generator

DEFF Research Database (Denmark)

Kofoed, Jens Peter; Osaland, E.

2005-01-01

The paper describes the optimization of the crest levels and geometrical layout of the SSG structure, focusing on maximizing the obtained potential energy in the overtopping water. During wave tank testing at AAU average overtopping rates into the individual reservoirs have been measured. The ini......The paper describes the optimization of the crest levels and geometrical layout of the SSG structure, focusing on maximizing the obtained potential energy in the overtopping water. During wave tank testing at AAU average overtopping rates into the individual reservoirs have been measured....... The initial tests led to an expression describing the derivative of the overtopping rate with respect to the vertical distance. Based on this, numerical optimizations of the crest levels, for a number of combinations of wave conditions, have been performed. The hereby found optimal crest levels have been...
Sovereignty, Robustness, and Short-Term Energy Security Levels. The Catalonia Case Study

Energy Technology Data Exchange (ETDEWEB)

Rosas-Casals, Martí, E-mail: rosas@mmt.upc.edu [Sustainability Measurement and Modelling Lab, Universitat Politècnica de Catalunya – Barcelona Tech, Barcelona (Spain); Marzo, Mariano [Geomodels Institute, Department of Stratigraphy, Paleontology and Marine Geosciences, University of Barcelona, Barcelona (Spain); Salas-Prat, Pep [Sustainability Measurement and Modelling Lab, Universitat Politècnica de Catalunya – Barcelona Tech, Barcelona (Spain); SmartGrid.cat, Barcelona (Spain)

2014-05-12

Energy-related impacts and conflicts have been used to account for the emergence, maintenance, and collapse of complex societies. On the other hand in the last years, sustainability science has incorporated different frames of reference in order to facilitate the vision of sustainable futures. Most of them suggest that the search for satisfiers of human needs should be rooted on the local (a) construction of organic articulations of people with nature and technology and (b) generation of growing levels of social, economic, and energy self-reliance. This new regional kind of social agreement implies a redefinition of cultural norms and institutions, which at the same time leads toward increased levels of sovereignty for the social group engaged in this process. Sovereignty must not only be understood here in its political sense (as traditionally found in the literature) but also in its technological and energy acceptations. In this paper, we address this last constituent in terms of energy security levels and hierarchy in energy infrastructures between Spain and Catalonia, the latter being a Spanish autonomous community known for its sovereignty aspirations. We show a remarkable difference in energy security levels between both regions, which clearly hinders Catalonia’s capacity to currently achieve a higher level of self-reliance in energetic terms. We suggest that this result is a consequence of the imperfect hierarchy that characterizes energy infrastructures at the spatial scale, and that it can be generalized to all regions where infrastructural systems have been historically assessed and developed under a nationwide planning scheme.
Sovereignty, Robustness, and Short-Term Energy Security Levels. The Catalonia Case Study

International Nuclear Information System (INIS)

Rosas-Casals, Martí; Marzo, Mariano; Salas-Prat, Pep

2014-01-01

Energy-related impacts and conflicts have been used to account for the emergence, maintenance, and collapse of complex societies. On the other hand in the last years, sustainability science has incorporated different frames of reference in order to facilitate the vision of sustainable futures. Most of them suggest that the search for satisfiers of human needs should be rooted on the local (a) construction of organic articulations of people with nature and technology and (b) generation of growing levels of social, economic, and energy self-reliance. This new regional kind of social agreement implies a redefinition of cultural norms and institutions, which at the same time leads toward increased levels of sovereignty for the social group engaged in this process. Sovereignty must not only be understood here in its political sense (as traditionally found in the literature) but also in its technological and energy acceptations. In this paper, we address this last constituent in terms of energy security levels and hierarchy in energy infrastructures between Spain and Catalonia, the latter being a Spanish autonomous community known for its sovereignty aspirations. We show a remarkable difference in energy security levels between both regions, which clearly hinders Catalonia’s capacity to currently achieve a higher level of self-reliance in energetic terms. We suggest that this result is a consequence of the imperfect hierarchy that characterizes energy infrastructures at the spatial scale, and that it can be generalized to all regions where infrastructural systems have been historically assessed and developed under a nationwide planning scheme.
Sovereignty, robustness and short-term energy security levels. The Catalonia case study

Directory of Open Access Journals (Sweden)

Marti eRosas-Casals

2014-05-01

Full Text Available Energy related impacts and conflicts have been used to account for the emergence, maintenance and collapse of complex societies. On the other hand in the last years, sustainability science has incorporated different frames of reference in order to facilitate the vision of sustainable futures. Most of them suggest that the search for satisfiers of human needs should be rooted on the local (a construction of organic articulations of people with nature and technology and (b generation of growing levels of social, economic and energy self-reliance. This new regional kind of social agreement implies a redefinition of cultural norms and institutions, which at the same time leads toward increased levels of sovereignty for the social group engaged in this process. Sovereignty must not only be understood here in its political sense (as traditionally found in the literature but also in its technological and energy acceptations. In this paper we address this last constituent in terms of energy security levels and hierarchy in energy infrastructures between Spain and Catalonia, the latter being a Spanish autonomous community known for its sovereignty aspirations. We show a remarkable difference in energy security levels between both regions which clearly hinders Catalonia’s capacity to currently achieve a higher level of self-reliance in energetic terms. We suggest that this result is a consequence of the imperfect hierarchy that characterize energy infrastructures at the spatial scale, and that it can be generalized to all regions where infrastructural systems have been historically assessed and developed under a nationwide planning scheme.
Photosynthesis Revisited: Optimization of Charge and Energy Transfer in Quantum Materials

Science.gov (United States)

Gabor, Nathaniel

2014-03-01

The integration of new nano- and molecular-scale quantum materials into ultra-efficient energy harvesting devices presents significant scientific challenges. Of the many challenges, the most difficult is achieving high photon-to-electron conversion efficiency while maintaining broadband absorption. Due to exciton effects, devices composed of quantum materials may allow near-unity optical absorption efficiency yet require the choice of precisely one fundamental energy (HOMO-LUMO gap). To maximize absorption, the simplest device would absorb at the peak of the solar spectrum, which spans the visible wavelengths. If the peak of the solar spectrum spans the visible wavelengths, then why are terrestrial plants green? Here, I discuss a physical model of photosynthetic absorption and photoprotection in which the cell utilizes active feedback to optimize charge and energy transfer, thus maximizing stored energy rather than absorption. This model, which addresses the question of terrestrial greenness, is supported by several recent results that have begun to unravel the details of photoprotection in higher plants. More importantly, this model indicates a novel route for the design of next-generation energy harvesting systems based on nano- and molecular-scale quantum materials.
Superconducting magnetic energy storage for electric utility load leveling: A study of cost vs. stored energy

International Nuclear Information System (INIS)

Luongo, C.A.; Loyd, R.J.

1987-01-01

Superconducting Magnetic Energy Storage (SMES) is a promising technology for electric utility load leveling. This paper presents the results of a study to establish the capital cost of SMES as a function of stored energy. Energy-related coil cost and total installed plant cost are given for construction in nominal soil and in competent rock. Economic comparisons are made between SMES and other storage technologies and peaking gas turbines. SMES is projected to be competitive at stored energies as low as 1000 MWh
Consequences of dietary energy source and energy level on energy balance, lactogenic hormones, and lactation curve characteristics of cows after a short or omitted dry period.

Science.gov (United States)

van Hoeij, R J; Dijkstra, J; Bruckmaier, R M; Gross, J J; Lam, T J G M; Remmelink, G J; Kemp, B; van Knegsel, A T M

2017-10-01

Omitting the dry period (DP) generally reduces milk production in the subsequent lactation. The aim of this study was to evaluate the effect of dietary energy source-glucogenic (G) or lipogenic (L)-and energy level-standard (std) or low-on milk production; energy balance (EB); lactogenic hormones insulin, insulin-like growth factor 1 (IGF-1), and growth hormone (GH); and lactation curve characteristics between wk 1 and 44 postpartum in cows after a 0-d or 30-d DP. Cows (n = 110) were assigned randomly to 3 transition treatments: a 30-d DP with a standard energy level required for expected milk yield [30-d DP(std)], a 0-d DP with the same energy level as cows with a 30-d DP [0-d DP(std)], and a 0-d DP with a low energy level [0-d DP(low)]. In wk 1 to 7, cows were fed the same basal ration but the level of concentrate increased to 6.7 kg/d for cows fed the low energy level and to 8.5 kg/d for cows fed the standard energy level in wk 4. From wk 8 postpartum onward, cows received a G ration (mainly consisting of corn silage and grass silage) or an L ration (mainly consisting of grass silage and sugar beet pulp) with the same energy level contrast (low or std) as in early lactation. Cows fed the G ration had greater milk, lactose, and protein yields, lower milk fat percentage, greater dry matter and energy intakes, and greater plasma IGF-1 concentration compared with cows fed the L ration. Dietary energy source did not affect EB or lactation curve characteristics. In cows with a 0-d DP, the reduced energy level decreased energy intake, EB, and weekly body weight gain, but did not affect milk production or lactation curve characteristics. A 30-d DP resulted in a greater total predicted lactation yield, initial milk yield after calving, peak milk yield, energy intake, energy output in milk, days to conception [only when compared with 0-d DP(low)], plasma GH concentration [only when compared with 0-d DP(std)], and decreased weekly body weight gain compared with a 0-d DP. A
DART: A Functional-Level Reconfigurable Architecture for High Energy Efficiency

Directory of Open Access Journals (Sweden)

David Raphaël

2008-01-01

Full Text Available Abstract Flexibility becomes a major concern for the development of multimedia and mobile communication systems, as well as classical high-performance and low-energy consumption constraints. The use of general-purpose processors solves flexibility problems but fails to cope with the increasing demand for energy efficiency. This paper presents the DART architecture based on the functional-level reconfiguration paradigm which allows a significant improvement in energy efficiency. DART is built around a hierarchical interconnection network allowing high flexibility while keeping the power overhead low. To enable specific optimizations, DART supports two modes of reconfiguration. The compilation framework is built using compilation and high-level synthesis techniques. A 3G mobile communication application has been implemented as a proof of concept. The energy distribution within the architecture and the physical implementation are also discussed. Finally, the VLSI design of a 0.13 m CMOS SoC implementing a specialized DART cluster is presented.
DART: A Functional-Level Reconfigurable Architecture for High Energy Efficiency

Directory of Open Access Journals (Sweden)

Sébastien Pillement

2007-12-01

Full Text Available Flexibility becomes a major concern for the development of multimedia and mobile communication systems, as well as classical high-performance and low-energy consumption constraints. The use of general-purpose processors solves flexibility problems but fails to cope with the increasing demand for energy efficiency. This paper presents the DART architecture based on the functional-level reconfiguration paradigm which allows a significant improvement in energy efficiency. DART is built around a hierarchical interconnection network allowing high flexibility while keeping the power overhead low. To enable specific optimizations, DART supports two modes of reconfiguration. The compilation framework is built using compilation and high-level synthesis techniques. A 3G mobile communication application has been implemented as a proof of concept. The energy distribution within the architecture and the physical implementation are also discussed. Finally, the VLSI design of a 0.13Ã¢Â€Â‰ÃŽÂ¼m CMOS SoC implementing a specialized DART cluster is presented.
ATLAS Level-1 Calorimeter Trigger: Initial Timing and Energy Calibration

CERN Document Server

Childers, J T; The ATLAS collaboration

2010-01-01

The ATLAS Level-1 Calorimeter Trigger identifies high-pT objects in the Liquid Argon and Tile Calorimeters with a fixed latency of ~2.0 µs using a hardware-based, pipelined system built with custom electronics. The Preprocessor Module conditions and digitizes about 7200 pre-summed analogue signals from the calorimeters at the LHC bunch-crossing frequency of 40 MHz, and performs bunch-crossing identification (BCID) and deposited energy measurement for each input signal. This information is passed to further processors for object classification and total energy calculation, and the results used to make the Level-1 trigger decision for the ATLAS detector. The BCID and energy measurement in the trigger depend on precise timing adjustment to achieve correct sampling of the input signal peak. Test pulses from the calorimeters were analysed to derive the initial timing and energy calibration, and first data from the LHC restart in autumn 2009 and early 2010 were used for validation and further optimization. The res...
Energy levels of a spin-orbit-coupled Bose-Einstein condensate in a double-well potential

Science.gov (United States)

Wang, Wen-Yuan; Cao, Hui; Zhu, Shi-Liang; Liu, Jie; Fu, Li-Bin

2015-02-01

We investigate the energy levels of a spin-orbit-coupled Bose-Einstein condensate in a double-well potential under the mean-field approximation. We find that the energy levels of the system can be significantly influenced by the atomic interactions. Without atomic interaction, four energy levels change linearly with the tunneling amplitude, the Raman coupling, and the spin-orbit coupling. However, whenever atomic interaction is considered, three more energy levels will appear, which have a nonlinear dependence on those parameters above. These three energy levels are multi-degenerate and related to the macro-symmetry of the system.
Energy levels of a spin–orbit-coupled Bose–Einstein condensate in a double-well potential

International Nuclear Information System (INIS)

Wang, Wen-Yuan; Liu, Jie; Cao, Hui; Fu, Li-Bin; Zhu, Shi-Liang

2015-01-01

We investigate the energy levels of a spin–orbit-coupled Bose–Einstein condensate in a double-well potential under the mean-field approximation. We find that the energy levels of the system can be significantly influenced by the atomic interactions. Without atomic interaction, four energy levels change linearly with the tunneling amplitude, the Raman coupling, and the spin–orbit coupling. However, whenever atomic interaction is considered, three more energy levels will appear, which have a nonlinear dependence on those parameters above. These three energy levels are multi-degenerate and related to the macro-symmetry of the system. (paper)
Strategies toward High Performance Organic Photovoltaic Cell: Material and Process

Science.gov (United States)

Kim, Bong Gi

The power conversion efficiency of organic photovoltaic (OPV) cells has been rapidly improved during the last few years and currently reaches around 10 %. The performance is evenly governed by absorption, exciton diffusion, exciton dissociation, carrier transfer, and collection efficiencies. Establishing a better understanding of OPV device physics combined with the development of new materials for each executive step contributes to this dramatic improvement. This dissertation focuses mainly on material design and development to correlate the intrinsic properties of organic semiconductors and the OPV performance. The introductory Chapter 1 briefly reviews the motivation of OPV research, its working mechanism, and representative organic materials for OPV application. Chapter 2 discusses the modulation of conjugated polymer's (CP's) absorption behavior and an efficient semi-empirical approach to predict CP's energy levels from its constituent monomers' HOMO/LUMO values. A strong acceptor lowered both the HOMO and LUMO levels of the CP, but the LUMO dropped more rapidly which ultimately produced a narrowed band-gap in the electron donating/accepting alternating copolymer system. In addition, the energy level difference between the CP and the constituent monomers converged to a constant value, providing an energy level prediction tool. Chapter 3 illustrates the systematic investigation on the relationship between the molecular structure of an energy harvesting organic dye and the exciton dissociation efficiency. The study showed that the quantum yield decreased as the exciton binding energy increases, and dipole moment direction should be properly oriented in the dye framework in order to improve photo-current generation when used in a dye sensitized photovoltaic device. Chapter 4 demonstrates the ultrasonic-assisted self-assembly of CPs in solution, rapidly and efficiently. Ultrasonication combined with dipolar media accelerated CP's aggregation, and the effect of CP
Embodied energy analysis of photovoltaic (PV) system based on macro- and micro-level

International Nuclear Information System (INIS)

Nawaz, I.; Tiwari, G.N.

2006-01-01

In this paper the energy payback time and CO 2 emissions of photovoltaic (PV) system have been analyzed. The embodied energy for production of PV module based on single crystal silicon, as well as for the manufacturing of other system components have been computed at macro- and micro-level assuming irradiation of 800-1200 W/m 2 in different climatic zones in India for inclined surface. The energy payback time with and without balance-of-system for open field and rooftop has been evaluated. It is found that the embodied energy at micro-level is significantly higher than embodied energy at macro-level. The effect of insolation, overall efficiency, lifetime of PV system on energy pay back time and CO 2 emissions have been studied with and without balance of system. A 1.2 kW p PV system of SIEMENS for mudhouse at IIT, Delhi based on macro- and micro-level has been evaluated. The CO 2 mitigation potential, the importance and role of PV system for sustainable development are also highlighted
Non-Fullerene Electron Acceptors for Use in Organic Solar Cells

KAUST Repository

Nielsen, Christian B.

2015-10-27

The active layer in a solution processed organic photovoltaic device comprises a light absorbing electron donor semiconductor, typically a polymer, and an electron accepting fullerene acceptor. Although there has been huge effort targeted to optimize the absorbing, energetic, and transport properties of the donor material, fullerenes remain as the exclusive electron acceptor in all high performance devices. Very recently, some new non-fullerene acceptors have been demonstrated to outperform fullerenes in comparative devices. This Account describes this progress, discussing molecular design considerations and the structure–property relationships that are emerging. The motivation to replace fullerene acceptors stems from their synthetic inflexibility, leading to constraints in manipulating frontier energy levels, as well as poor absorption in the solar spectrum range, and an inherent tendency to undergo postfabrication crystallization, resulting in device instability. New acceptors have to address these limitations, providing tunable absorption with high extinction coefficients, thus contributing to device photocurrent. The ability to vary and optimize the lowest unoccupied molecular orbital (LUMO) energy level for a specific donor polymer is also an important requirement, ensuring minimal energy loss on electron transfer and as high an internal voltage as possible. Initially perylene diimide acceptors were evaluated as promising acceptor materials. These electron deficient aromatic molecules can exhibit good electron transport, facilitated by close packed herringbone crystal motifs, and their energy levels can be synthetically tuned. The principal drawback of this class of materials, their tendency to crystallize on too large a length scale for an optimal heterojunction nanostructure, has been shown to be overcome through introduction of conformation twisting through steric effects. This has been primarily achieved by coupling two units together, forming dimers
Energy level diagrams for black hole orbits

Science.gov (United States)

Levin, Janna

2009-12-01

A spinning black hole with a much smaller black hole companion forms a fundamental gravitational system, like a colossal classical analog to an atom. In an appealing if imperfect analogy with atomic physics, this gravitational atom can be understood through a discrete spectrum of periodic orbits. Exploiting a correspondence between the set of periodic orbits and the set of rational numbers, we are able to construct periodic tables of orbits and energy level diagrams of the accessible states around black holes. We also present a closed-form expression for the rational q, thereby quantifying zoom-whirl behavior in terms of spin, energy and angular momentum. The black hole atom is not just a theoretical construct, but corresponds to extant astrophysical systems detectable by future gravitational wave observatories.
Energy level diagrams for black hole orbits

International Nuclear Information System (INIS)

Levin, Janna

2009-01-01

A spinning black hole with a much smaller black hole companion forms a fundamental gravitational system, like a colossal classical analog to an atom. In an appealing if imperfect analogy with atomic physics, this gravitational atom can be understood through a discrete spectrum of periodic orbits. Exploiting a correspondence between the set of periodic orbits and the set of rational numbers, we are able to construct periodic tables of orbits and energy level diagrams of the accessible states around black holes. We also present a closed-form expression for the rational q, thereby quantifying zoom-whirl behavior in terms of spin, energy and angular momentum. The black hole atom is not just a theoretical construct, but corresponds to extant astrophysical systems detectable by future gravitational wave observatories.
New energy levels of atomic niobium (Nb I) discovered by laser-spectroscopic investigations

Science.gov (United States)

Kröger, S.; Windholz, L.; Başar, Gü.; Başar, Gö.

2018-06-01

We report the discovery of 9 previously unknown energy levels of the atomic niobium, all having even parity. Two levels have energies below 19,500 cm-1 and angular momentum J = 3/2, while the energies of the others are located between 39,700 and 43,420 cm-1. The levels were discovered by laser excitation of several unclassified spectral lines in the wavelength range between 554 nm and 650 nm and detection of laser-induced fluorescence with a monochromator.
Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications

Energy Technology Data Exchange (ETDEWEB)

Pérez, E., E-mail: eduper@ele.uva.es; Castán, H.; García, H.; Dueñas, S.; Bailón, L. [Dept. de Electricidad y Electrónica, Universidad de Valladolid, ETSI Telecomunicación, Paseo de Belén 15, 47011 Valladolid (Spain); Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G. [Dept. de Física Aplicada III (Electricidad y Electrónica), Univ. Complutense de Madrid, 28040 Madrid (Spain); CEI Campus Moncloa, UCM-UPM, 28040 Madrid (Spain); Olea, J. [CEI Campus Moncloa, UCM-UPM, 28040 Madrid (Spain); Instituto de Energía Solar, E.T.S.I. de Telecomunicación, Univ. Politécnica de Madrid, 28040 Madrid (Spain)

2015-01-12

In the attempt to form an intermediate band in the bandgap of silicon substrates to give it the capability to absorb infrared radiation, we studied the deep levels in supersaturated silicon with titanium. The technique used to characterize the energy levels was the thermal admittance spectroscopy. Our experimental results showed that in samples with titanium concentration just under Mott limit there was a relationship among the activation energy value and the capture cross section value. This relationship obeys to the well known Meyer-Neldel rule, which typically appears in processes involving multiple excitations, like carrier capture/emission in deep levels, and it is generally observed in disordered systems. The obtained characteristic Meyer-Neldel parameters were Tmn = 176 K and kTmn = 15 meV. The energy value could be associated to the typical energy of the phonons in the substrate. The almost perfect adjust of all experimental data to the same straight line provides further evidence of the validity of the Meyer Neldel rule, and may contribute to obtain a deeper insight on the ultimate meaning of this phenomenon.
Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications

International Nuclear Information System (INIS)

Pérez, E.; Castán, H.; García, H.; Dueñas, S.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G.; Olea, J.

2015-01-01

In the attempt to form an intermediate band in the bandgap of silicon substrates to give it the capability to absorb infrared radiation, we studied the deep levels in supersaturated silicon with titanium. The technique used to characterize the energy levels was the thermal admittance spectroscopy. Our experimental results showed that in samples with titanium concentration just under Mott limit there was a relationship among the activation energy value and the capture cross section value. This relationship obeys to the well known Meyer-Neldel rule, which typically appears in processes involving multiple excitations, like carrier capture/emission in deep levels, and it is generally observed in disordered systems. The obtained characteristic Meyer-Neldel parameters were Tmn = 176 K and kTmn = 15 meV. The energy value could be associated to the typical energy of the phonons in the substrate. The almost perfect adjust of all experimental data to the same straight line provides further evidence of the validity of the Meyer Neldel rule, and may contribute to obtain a deeper insight on the ultimate meaning of this phenomenon

Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation

Energy Technology Data Exchange (ETDEWEB)

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

2016-10-15

The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-order differential equation with constant coefficients. For the harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl–Teller and Gaussian wells.
Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

Science.gov (United States)

Tian Yi, Zhang; Neng Wu, Zheng

2009-08-01

Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.
Spinless Salpeter equation: Laguerre bounds on energy levels

International Nuclear Information System (INIS)

Lucha, W.; Schoeberl, F.F.

1996-08-01

The spinless Salpeter equation may be considered either as a standard approximation to the Bethe-Salpeter formalism, designed for the description of bound states within a relativistic quantum field theory, or as the most simple, to a certain extent relativistic generalization of the customary non relativistic Schroedinger formalism. Because of the presence of the rather difficult-to-handle square-root operator of the relativistic kinetic energy in the corresponding Hamiltonian, very frequently the corresponding (discrete) spectrum of energy eigenvalues cannot be determined analytically. Therefore, we show how to calculate, by some clever choice of basis vectors in the Hilbert space of solutions, for the rather large class of power-law potentials, at least (sometimes excellent) upper bounds on these energy eigenvalues, for the lowest-lying levels this even analytically. (author)
Impact of energy policy instruments on the estimated level of underlying energy efficiency in the EU residential sector

International Nuclear Information System (INIS)

Filippini, Massimo; Hunt, Lester C.; Zorić, Jelena

2014-01-01

The promotion of energy efficiency is seen as one of the top priorities of EU energy policy (EC, 2010). In order to design and implement effective energy policy instruments, it is necessary to have information on energy demand price and income elasticities in addition to sound indicators of energy efficiency. This research combines the approaches taken in energy demand modelling and frontier analysis in order to econometrically estimate the level of energy efficiency for the residential sector in the EU-27 member states for the period 1996 to 2009. The estimates for the energy efficiency confirm that the EU residential sector indeed holds a relatively high potential for energy savings from reduced inefficiency. Therefore, despite the common objective to decrease ‘wasteful’ energy consumption, considerable variation in energy efficiency between the EU member states is established. Furthermore, an attempt is made to evaluate the impact of energy-efficiency measures undertaken in the EU residential sector by introducing an additional set of variables into the model and the results suggest that financial incentives and energy performance standards play an important role in promoting energy efficiency improvements, whereas informative measures do not have a significant impact. - Highlights: • The level of energy efficiency of the EU residential sector is estimated. • Considerable potential for energy savings from reduced inefficiency is established. • The impact of introduced energy-efficiency policy measures is also evaluated. • Financial incentives are found to promote energy efficiency improvements. • Energy performance standards also play an important role
On-Site Renewable Energy and Green Buildings: A System-Level Analysis.

Science.gov (United States)

Al-Ghamdi, Sami G; Bilec, Melissa M

2016-05-03

Adopting a green building rating system (GBRSs) that strongly considers use of renewable energy can have important environmental consequences, particularly in developing countries. In this paper, we studied on-site renewable energy and GBRSs at the system level to explore potential benefits and challenges. While we have focused on GBRSs, the findings can offer additional insight for renewable incentives across sectors. An energy model was built for 25 sites to compute the potential solar and wind power production on-site and available within the building footprint and regional climate. A life-cycle approach and cost analysis were then completed to analyze the environmental and economic impacts. Environmental impacts of renewable energy varied dramatically between sites, in some cases, the environmental benefits were limited despite the significant economic burden of those renewable systems on-site and vice versa. Our recommendation for GBRSs, and broader policies and regulations, is to require buildings with higher environmental impacts to achieve higher levels of energy performance and on-site renewable energy utilization, instead of fixed percentages.
Spectrum and energy levels of five-times-ionized niobium (Nb VI)

International Nuclear Information System (INIS)

Ekberg, J.O.; Reader, J.

1994-01-01

The spectrum of the kryptonlike ion Nb VI was observed from 325 to 2700 with sliding-spark discharges on 10.7-m normal-incidence and grazing-incidence spectrographs. Experimental energies were determined for all levels of the 4s 2 4p 6 , 4s 2 4p 5 4d, 4f, 5s, 5p, 5d, 5g, 6s, and 4s4p 6 4d configurations as well as for some levels of the 4s 2 4p 5 6g and 6h configurations. A total of 303 lines are now classified as transitions between 99 observed levels. Large hyperfine splittings were found for several levels of the 4p 5 5s and 5p configurations. The observed configurations were theoretically interpreted by means of Hartree--Fock calculations and least-squares fits of the energy parameters to the observed levels. An improved value of the ionization energy was determined from the 4p 5 5g, 6g, and 6h configurations. The adopted value of the limit is 823 240 ± 50 cm - 1 (102.069 ± 0.006 eV)
Towards Flexibility Detection in Device-Level Energy Consumption

DEFF Research Database (Denmark)

Neupane, Bijay; Pedersen, Torben Bach; Thiesson, Bo

2014-01-01

The increasing drive towards green energy has boosted the installation of Renewable Energy Sources (RES). Increasing the share of RES in the power grid requires demand management by flexibility in the consumption. In this paper, we perform a state-of-the-art analysis on the flexibility and operat......The increasing drive towards green energy has boosted the installation of Renewable Energy Sources (RES). Increasing the share of RES in the power grid requires demand management by flexibility in the consumption. In this paper, we perform a state-of-the-art analysis on the flexibility...... and operation patterns of the devices in a set of real households. We propose a number of specific pre-processing steps such as operation stage segmentation, and aberrant operation duration removal to clean device level data. Further, we demonstrate various device operation properties such as hourly and daily...... regularities and patterns and the correlation between operating different devices. Subsequently, we show the existence of detectable time and energy flexibility in device operations. Finally, we provide various results providing a foundation for load- and flexibility-detection and -prediction at the device...
Synthesis, characterization, computational studies and biological evaluation of S-benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)]dithiocarbazate

Science.gov (United States)

Bhat, Rayees A.; Kumar, D.; Malla, Manzoor A.; Bhat, Sami U.; Khan, Md Shahzad; Manzoor, Ovais; Srivastava, Anurag; Naikoo, Rawoof A.; Mohsin, Mohd; Mir, Muzzaffar A.

2018-03-01

S-Benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)]dithiocarbazate (HL1), Schiff base of S-benzyl dithiocarbazate, was synthesized by 1:1 condensation between S-benzyl dithiocarbazate and 4-hydroxy-3-methoxy cinnamaldehyde. The nitrogen-sulfur Schiff base (HL1) was characterized by Mass, FT-IR, H1-NMR, Raman, and UV-VIS spectroscopic techniques. Theoretical quantum chemical calculations were performed using DFT in combination with B3LYP exchange correlation functional and 6-311++ G (d, p) basis sets level. The calculated values of chemical potential (μ), HOMO-LUMO energy gap, chemical hardness, softness (S), ionization energy (IE), electron affinity (EA), dipole moment (D) and relative stabilization energy of the compound were 0.14881 eV, 0.12542 eV, 0.06271 eV, 3.37299 eV, -0.21152 eV, -0.08610 eV, 4.4090 Debye and -1753.350 eV respectively. Theoretically calculated parameters like H1-NMR, FT-IR, UV-VIS, Raman, electrostatic potential and HOMO-LUMO energy gap are in good agreement with experimental results. Also, in-vitro cytotoxicity studies were done against two habitually infection causing bacteria strains including gram-positive (S. aureus) and gram-negative (E. coli) for antibacterial activity. The results showed appreciable biological activity and the activity increased with increase in dose.
The influence of distributed generation penetration levels on energy markets

International Nuclear Information System (INIS)

Vahl, Fabrício Peter; Rüther, Ricardo; Casarotto Filho, Nelson

2013-01-01

Planning of national energy policies brings new dilemmas with the introduction of distributed generators (DG). Economic theory suggests that a perfectly competitive market would lead to efficient pricing. In the absence of competition, regulators play a fundamental role in attracting reasonably priced finance in order to maintain, refurbish and increase the infrastructure and provide services at a reasonable cost. Energy market price equilibrium is mainly dependent on suppliers, generators, energy sources and demand, represented by conventional utility grid users. Its behavior is similar to that of other commodities. As generation becomes less centralized with the increasing economic viability of renewable energy sources, new suppliers are being connected to the grid. Such evolution means the transition from a monopolistic market to a broader and more open environment, with an increasing number of competitors. We make use of variational inequalities to model a hypothetical DG market in different scenarios, from monopoly, to oligopoly, to open market. Such an approach enables different equilibrium outcomes due to different DG penetration levels. Based on these findings, we argue that energy policies for such markets must be developed according to each specific stage of the grid's lifecycle. We show how energy policies and market regulations may affect such a transition, which may be catastrophic if not managed properly, and which is dependent on the energy mix. -- Highlights: •DG affects energy markets depending on technologies, penetration and infrastructure. •Energy prices vary when the market moves from centralized to several suppliers. •Variational inequalities are presented to simulate a market under such transitions. •The increase of DG penetration level may present different energy prices variation. •If technical and political issues of smart grids are not improved, markets may crash
Energy intensity, target level of energy intensity, and room for improvement in energy intensity: An application to the study of regions in the EU

International Nuclear Information System (INIS)

Chang, Ming-Chung

2014-01-01

While the previous literature shows that a decline in energy intensity represents an improvement in energy use efficiency, it does not provide a target level of energy intensity, nor what room for improvement in terms of energy intensity could entail. This study establishes an indicator of such room for improvement in terms of energy intensity by measuring the difference between the target level of energy intensity and the actual energy intensity and thereby monitors energy use efficiency. The traditional indicator of energy intensity, defined as energy use over GDP, mainly estimates energy use efficiency, but is a partial effect between the energy input and GDP output. However, our proposed indicator of the room for improvement in terms of energy intensity is the total-factor effects based on the multiple-inputs model. By taking the 27 EU members to investigate their energy use efficiency using the indicator of the room for improvement in terms of energy intensity, this study concludes that an improvement in energy intensity does not fully depend on a decline in energy intensity, and we instead need to confirm whether the room for improvement in terms of energy intensity decreases. This finding is particularly relevant for energy policy-makers. - Highlights: • This paper establishes an indicator for the room for improvement in terms of energy intensity. • This study takes the 27 EU members to investigate their energy use efficiency. • A different result appears by using our proposed indicator
The Low Energy Level Structure of {sup 191}lr

Energy Technology Data Exchange (ETDEWEB)

Malmskog, S G; Berg, V [AB Atomenergi, Nykoeping (Sweden); [Inst. of Physics, U niv. of Stockholm (Sweden); Baecklin, A; Hedin, G [Inst. of Physics, Univ. of Upp sala (Sweden)

1970-02-15

The decay of {sup 191}Pt to {sup 191}Ir has been investigated using Ge(Li)-detectors and a double focusing beta spectrometer. 35 transitions were observed and most of them were placed in a level scheme. Special attention was given to the low energy level band structure. Several multipolarity mixing ratios were determined from L-subshell ratio measurements. Using the delayed coincidence technique the half-life of the 179.05 keV level was measured to 40 {+-} 12 psec. The low level decay properties are discussed in terms of the Nilsson model with the inclusion of Coriolis coupling.
Dietary energy level for optimum productivity and carcass ...

African Journals Online (AJOL)

A study was conducted to determine dietary energy levels for optimum productivity and carcass characteristics of indigenous Venda chickens raised in closed confinement. Four dietary treatments were considered in the first phase (1 to 7 weeks) on two hundred day-old unsexed indigenous Venda chicks indicated as EVS1, ...
Vibrational spectroscopic analysis of 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione

Science.gov (United States)

Soliman, H. S.; Eid, Kh. M.; Ali, H. A. M.; Atef, S. M.; El-Mansy, M. A. M.

2012-11-01

In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO-LUMO energy gap for 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 4.9 Debye and HOMO-LUMO energy gap of 3 eV which indicate high recommendations for photovoltaic devices fabrication.
FT-IR spectroscopic analyses of 2-(2-furanylmethylene) propanedinitrile

Science.gov (United States)

Soliman, H. S.; Eid, Kh. M.; Ali, H. A. M.; El-Mansy, M. A. M.; Atef, S. M.

2013-03-01

In the present work, a computational study for the optimized molecular structural parameters, thermo-chemical parameters, total dipole moment, HOMO-LUMO energy gap and a combined experimental and computational study for FT-IR spectra for 2-(2-furanylmethylene) propanedinitrile have been investigated using B3LYP utilizing 6-31G and 6-311G basis set. Our calculated results showed that the investigated compound possesses a dipole moment of 7.5 D and HOMO-LUMO energy gap of 3.92 eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.
Energy levels, radiative rates, and lifetimes for transitions in W XL

International Nuclear Information System (INIS)

Aggarwal, Kanti M.; Keenan, Francis P.

2014-01-01

Energy levels and radiative rates are reported for transitions in Br-like tungsten, W XL, calculated with the general-purpose relativistic atomic structure package (GRASP). Configuration interaction (CI) has been included among 46 configurations (generating 4215 levels) over a wide energy range up to 213 Ryd. However, for conciseness results are only listed for the lowest 360 levels (with energies up to ∼43 Ryd), which mainly belong to the 4s 2 4p 5 ,4s 2 4p 4 4d,4s 2 4p 4 4f,4s4p 6 ,4p 6 4d,4s4p 5 4d,4s 2 4p 3 4d 2 , and 4s 2 4p 3 4d4f configurations, and provided for four types of transitions, E1, E2, M1, and M2. Comparisons are made with existing (but limited) results. However, to fully assess the accuracy of our data, analogous calculations have been performed with the flexible atomic code, including an even larger CI than in GRASP. Our energy levels are estimated to be accurate to better than 0.02 Ryd, whereas results for radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions
Atomic energy levels of the iron-period elements: potassium through nickel

International Nuclear Information System (INIS)

Sugar, J.; Corliss, C.

1985-01-01

Experimentally derived energy levels of the elements from potassium to nickel in all stages of ionization are critically compiled. The data for each level include its position in /cm (relative to the ground state), configuration, term designation, J-value, and, where available, the g-value and two leading percentages of the eigenvector composition in the most appropriate coupling scheme. For the He I and H I isoelectronic sequences, calculated level positions are given because they are considered more accurate than the measurements presently available. Ionization energies for each ion are derived either from Rydberg series, extrapolation, or calculation. Complete references are given for the compiled data
Bound energy levels at the n=2 dissociation threshold in HD

NARCIS (Netherlands)

Pielage, T.G.P.; de Lange, A.; Brandi, F.; Ubachs, W.M.G.

2002-01-01

Level energies of g symmetry states lying just below the n = 2 dissociation threshold have been determined in a XUV + IR multi-step laser excitation experiment in HD, with an absolute accuracy of the excitation energy of 0.015 cm
Energy Efficient Four Level Cooperative Opportunistic Communication for Wireless Personal Area Networks (WPAN)

DEFF Research Database (Denmark)

Rohokale, Vandana M.; Inamdar, Sandeep; Prasad, Neeli R.

2013-01-01

For wireless sensor networks (WSN),energy is a scarce resource. Due to limited battery resources, the energy consumption is the critical issue for the transmission as well as reception of the signals in the wireless communication. WSNs are infrastructure-less shared network demanding more energy...... consumption due to collaborative transmissions. This paper proposes a new cooperative opportunistic four level model for IEEE 802.15.4 Wireless Personal Area Network (WPAN).The average per node energy consumption is observed merely about 0.17mJ for the cooperative wireless communication which proves...... the proposed mechanism to be energy efficient. This paper further proposes four levels of cooperative data transmission from source to destination to improve network coverage with energy efficiency....
Wave energy level and geographic setting correlate with Florida beach water quality.

Science.gov (United States)

Feng, Zhixuan; Reniers, Ad; Haus, Brian K; Solo-Gabriele, Helena M; Kelly, Elizabeth A

2016-03-15

Many recreational beaches suffer from elevated levels of microorganisms, resulting in beach advisories and closures due to lack of compliance with Environmental Protection Agency guidelines. We conducted the first statewide beach water quality assessment by analyzing decadal records of fecal indicator bacteria (enterococci and fecal coliform) levels at 262 Florida beaches. The objectives were to depict synoptic patterns of beach water quality exceedance along the entire Florida shoreline and to evaluate their relationships with wave condition and geographic location. Percent exceedances based on enterococci and fecal coliform were negatively correlated with both long-term mean wave energy and beach slope. Also, Gulf of Mexico beaches exceeded the thresholds significantly more than Atlantic Ocean ones, perhaps partially due to the lower wave energy. A possible linkage between wave energy level and water quality is beach sand, a pervasive nonpoint source that tends to harbor more bacteria in the low-wave-energy environment. Copyright © 2016 Elsevier Ltd. All rights reserved.
Establishment of standard low energy x-ray, radioprotection levels, for calibration of instruments

International Nuclear Information System (INIS)

Oliveira, Eliane Carmo

1995-01-01

Seven standard low energy X-rays fields were established, radioprotection level, at the Calibration Laboratory of IPEN. Five of the standard calibration qualities used at the National Physical Laboratory, England, with energies between 16 and 38 keV, and two recommended by the International Standard Organization, with energies of 33 and 48 keV, were reproduced. The calibration conditions, radiotherapy level, from 14 to 21 keV, were also verified. Different portable radiation monitors as ionization chambers and Geiger-Mueller detectors were studied in relation to their energy dependence. (author)

Level densities of iron isotopes and lower-energy enhancement of y-strength function

International Nuclear Information System (INIS)

Voinov, A V; Grimes, S M; Agvaanluvsan, U; Algin, E; Belgya, T; Brune, C R; Guttormsen, M; Hornish, M J; Massey, T N; Mitchell, G; Rekstad, J; Schiller, A; Siem, S

2005-01-01

The neutron spectrum from the 55 Mn(d,n) 56 Fe reaction has been measured at E d = 7 MeV. The level density of 56 Fe obtained from neutron evaporation spectrum has been compared to the level density from Oslo-type 57 Fe( 3 He, aγ) 56 Fe experiment [1]. The good agreement supports the recent results [1, 8] including an availability of a low-energy enhancement in the γ-strength function for iron isotopes. The new level density function allowed us to investigate an excitation energy dependence of this enhancement, which is shown to increase with increasing excitation energy
Processes of energy recovery / energy valorization at low temperature levels. State of the art. Extended abstract

International Nuclear Information System (INIS)

Manificat, A.; Megret, O.

2012-09-01

This study aims to realize a state of art of the processes of energy recovery at low level of temperature and their valorizations. The information provided will target particularly the thermal systems of waste and biomass treatment. After reminding the adequate context of development with these solutions and define the scope of the current work, the study begins with the definition of different concepts such as low-grade heat (fatal energy) and exergy, and also the presentation of the fiscal environment as well as the economic and regulatory situation, with information about the TGAP, prices of energy and energy efficiency. The second chapter focuses on the different sources of energy at low temperature level that can be recoverable in order to assess their potentials and their characteristics. The Determination of the temperature range of these energy sources will be put in relation with the needs and demands of users from different industrial sectors. The third part of the study is a review of various technologies for energy recovery and valorization at low temperature. It is useful to distinguish different types of heat exchangers interesting to implement. Moreover, innovative processes allow us to consider new perspectives other than a direct use of heat recovered. For example, we can take into account systems for producing electricity (ORC cycle, hot air engines, thermoelectric conversion), or cold generation (sorption refrigeration machine, Thermo-ejector refrigeration machine) or techniques for energy storage with PCM (Phase Change Material). The last chapter deals to the achievement of four study cases written in the form of sheet and aimed at assess the applicability of the processes previously considered, concerning the field of waste. (authors)
Energy efficiency and exporting: Evidence from firm-level data

International Nuclear Information System (INIS)

Roy, Jayjit; Yasar, Mahmut

2015-01-01

While exporting firms and non-exporters have been compared across several dimensions, empirical comparisons on the basis of environmental performance are relatively few. Moreover, analyzing the environmental implications of firm-level exports is not trivial due to non-random selection into exporting. In this light, we examine the impact of exporting on firms' energy efficiency by resorting to an instrumental variables strategy based on a differencing approach (Pitt and Rosenzweig, 1990). Utilizing data from Indonesia, we find (i) exporting to reduce the use of fuels (relative to electricity) and (ii) concerns over endogeneity of exporting status to be relevant. - Highlights: • We examine the impact of exporting on firms' energy efficiency. • We employ cost share equations, firm-level data from Indonesia, and an instrumental variables strategy. • Exporting is found to reduce the use of fuels (relative to electricity).
Unified System-Level Modeling of Intermittent Renewable Energy Sources and Energy Storage for Power System Operation

DEFF Research Database (Denmark)

Heussen, Kai; Koch, Stephan; Ulbig, Andreas

2011-01-01

The system-level consideration of inter- mittent renewable energy sources and small-scale en- ergy storage in power systems remains a challenge as either type is incompatible with traditional operation concepts. Non-controllability and energy-constraints are still considered contingent cases...... in market-based operation. The design of operation strategies for up to 100 % renewable energy systems requires an explicit consideration of non-dispatchable generation and stor- age capacities, as well as the evaluation of operational performance in terms of energy eciency, reliability, environmental...... impact and cost. By abstracting from technology-dependent and physical unit properties, the modeling framework presented and extended in this pa- per allows the modeling of a technologically diverse unit portfolio with a unied approach, whilst establishing the feasibility of energy-storage consideration...
VizieR Online Data Catalog: Relativistic MR-MP energy levels for Si (Santana+, 2018)

Science.gov (United States)

Santana, J. A.; Lopez-Dauphin, N. A.; Beiersdorfer, P.

2018-03-01

Level energies are reported for Si V, Si VI, Si VII, Si VIII, Si IX, Si X, Si XI, and Si XII. The energies have been calculated with the relativistic Multi- Reference Moller-Plesset Perturbation Theory method and include valence and K-vacancy states with nl up to 5f. The accuracy of the calculated level energies is established by comparison with the recommended data listed in the National Institute of Standards and Technology (NIST) online database. The average deviation of valence level energies ranges from 0.20eV in SiV to 0.04eV in SiXII. For K-vacancy states, the available values recommended in the NIST database are limited to Si XII and Si XIII. The average energy deviation is below 0.3eV for K-vacancy states. The extensive and accurate data set presented here greatly augments the amount of available reference level energies. We expect our data to ease the line identification of L-shell ions of Si in celestial sources and laboratory-generated plasmas, and to serve as energy references in the absence of more accurate laboratory measurements. (1 data file).
ATLAS level-1 calorimeter trigger hardware: initial timing and energy calibration

CERN Document Server

Childers, JT; The ATLAS collaboration

2010-01-01

The ATLAS Level-1 Calorimeter Trigger identifies high-pT objects in the Liquid Argon and Tile Calorimeters with a fixed latency of up to 2.4 microseconds using a hardware-based, pipelined system built with custom electronics. The Preprocessor Module conditions and digitizes about 7200 pre-summed analogue signals from the calorimeters at the LHC bunch-crossing frequency of 40 MHz, and performs bunch-crossing identification (BCID) and deposited energy measurement for each input signal. This information is passed to further processors for object classification and total energy calculation, and the results are used to make the Level-1 trigger decision for the ATLAS detector. The BCID and energy measurement in the trigger depend on precise timing adjustments to achieve correct sampling of the input signal peak. Test pulses from the calorimeters were analysed to derive the initial timing and energy calibration, and first data from the LHC restart in autumn 2009 and early 2010 were used for validation and further op...
Regional energy rebound effect: The impact of economy-wide and sector level energy efficiency improvement in Georgia, USA

International Nuclear Information System (INIS)

Yu, Xuewei; Moreno-Cruz, Juan; Crittenden, John C.

2015-01-01

Rebound effect is defined as the lost part of ceteris paribus energy savings from improvements on energy efficiency. In this paper, we investigate economy-wide energy rebound effects by developing a computable general equilibrium (CGE) model for Georgia, USA. The model adopts a highly disaggregated sector profile and highlights the substitution possibilities between different energy sources in the production structure. These two features allow us to better characterize the change in energy use in face of an efficiency shock, and to explore in detail how a sector-level shock propagates throughout the economic structure to generate aggregate impacts. We find that with economy-wide energy efficiency improvement on the production side, economy-wide rebound is moderate. Energy price levels fall very slightly, yet sectors respond to these changing prices quite differently in terms of local production and demand. Energy efficiency improvements in particular sectors (epicenters) induce quite different economy-wide impacts. In general, we expect large rebound if the epicenter sector is an energy production sector, a direct upstream/downstream sector of energy production sectors, a transportation sector or a sector with high production elasticity. Our analysis offers valuable insights for policy makers aiming to achieve energy conservation through increasing energy efficiency. - Highlights: • We developed a CGE model to investigate economy-wide energy rebound in Georgia, USA. • The CGE model has detailed treatment for different energy inputs for production. • The model has a highly disaggregated sector profile helpful for policy making. • We compared the economy-wide impact shocks in different epicenter sectors. • We analyzed why epicenters generate dramatically different economy-wide impacts.
Switching behavior of double-decker single molecule magnets on a metal surface

Energy Technology Data Exchange (ETDEWEB)

Fu, Yingshuang; Schwoebel, Joerg; Hoffmann, Germar; Brede, Jens; Wiesendanger, Roland [University of Hamburg, Hamburg (Germany); Dillulo, Andrew [Ohio University, Athens (United States); Klyatskaya, Svetlana [Karlsruhe Institute of Technology, Karlsruhe (Germany); Ruben, Mario [Karlsruhe Institute of Technology, Karlsruhe (Germany); Universite de Strasbourg, Strasbourg (France)

2011-07-01

Single molecule magnets (SMM) are most promising materials for spin based molecular electronics. Due to their large magnetic anisotropy stabilized by inside chemical bonds, SMM can potentially be used for information storage at the single molecule level. For applications, it is of importance to adsorb the SMM onto surfaces and to study their subsequent conformational, electronic and magnetic properties. We have investigated the adsorption behavior of Tb and Dy based double-decker SMM on an Ir(111) surface with low temperature scanning tunneling microscopy and spectroscopy. It is found that Tb double-decker molecules bind tightly to the Ir(111) surface. By resonantly injecting tunneling electrons into its LUMO or HOMO state, the Tb double-decker molecule can be switched from a four-lobed structure to an eight-lobed structure. After switching, energy positions of the HOMO and LUMO states both shift closer to the Fermi level. Dy double-decker molecules also exhibit the same switching properties on the Ir(111) surface. The switching behavior of the molecules is tentatively attributed to a conformational change of the double-decker molecular frame.
Spectrum and energy levels of the sodiumlike ion Sr/sup 27+/

International Nuclear Information System (INIS)

Reader, J.

1986-01-01

The spectrum of Sr/sup 27+/ was observed with a laser-produced plasma and a 2.2-m grazing-incidence spectrograph in the region 12--160 A-circle. From the identification of 37 lines, a system of 27 energy levels of the type 2p 6 nl was determined. The level system includes the configurations ns(n = 3-5), np(n = 3-6), nd(n = 3-7), nf(n = 4-6), and 5g. The ionization energy is determined as 11 188200 +- 1000 cm/sup -1/ (1387.16 +- 0.12 eV)
Development of a microlesson in teaching energy levels of atoms

Science.gov (United States)

Rodriguez, Cherilyn A.; Buan, Amelia T.

2018-01-01

Energy levels of atoms is one of the difficult topics in understanding atomic structure of matter. It appears tobe abstract, theoretical and needs visual representation and images. Hence, in this study a microlesson in teaching the high school chemistry concept on the energy levels of atoms is developed and validated. The researchers utilized backward curriculum design in planning the microlesson to meet the standards of the science K-12 curriculum. The planning process of the microlesson involved a) Identifying the learning competencies in K-12 science curriculum b) write learning objectives c) planning of assessment tools d) making a storyboard e) designing the microlesson and validate and revise the microlesson. The microlesson made use of varied resources in the internet from which the students accessed and collected information about energy levels of atoms. Working in groups, the students synthesized the information on how and why fireworks produce various colors of light through a post card. Findings of the study showed that there was an increase of achievement in learning the content and the students were highly motivated to learn chemistry. Furthermore, the students perceived that the microlesson helped them to understand the chemistry concept through the use of appropriate multimedia activities.
Torsional energy levels of CH3OH+/CH3OD+/CD3OD+ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations

International Nuclear Information System (INIS)

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-01-01

The torsional energy levels of CH 3 OH + , CH 3 OD + , and CD 3 OD + have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH 3 OH, CH 3 OD, and CD 3 OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm −1 , which is about half of that of the neutral (340 cm −1 ). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C–O stretch vibrational energy level for CD 3 OD + has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C–O stretch vibration indicate a strong torsion-vibration coupling
Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

Science.gov (United States)

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-10-14

The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.
Quasiparticle Level Alignment for Photocatalytic Interfaces.

Science.gov (United States)

Migani, Annapaoala; Mowbray, Duncan J; Zhao, Jin; Petek, Hrvoje; Rubio, Angel

2014-05-13

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. This requires a proper treatment of the anisotropic screening, necessitating the use of quasiparticle (QP) techniques. However, the computational complexity of QP algorithms has meant a quantitative description of interfacial levels has remained elusive. We provide a systematic study of a prototypical interface, bare and methanol-covered rutile TiO2(110) surfaces, to determine the type of many-body theory required to obtain an accurate description of the level alignment. This is accomplished via a direct comparison with metastable impact electron spectroscopy (MIES), ultraviolet photoelectron spectroscopy (UPS), and two-photon photoemission (2PP) spectroscopy. We consider GGA DFT, hybrid DFT, and G0W0, scQPGW1, scQPGW0, and scQPGW QP calculations. Our results demonstrate that G0W0, or our recently introduced scQPGW1 approach, are required to obtain the correct alignment of both the highest occupied and lowest unoccupied interfacial molecular levels (HOMO/LUMO). These calculations set a new standard in the interpretation of electronic structure probe experiments of complex organic molecule/semiconductor interfaces.
Investigating 100% renewable energy supply at regional level using scenario analysis

Directory of Open Access Journals (Sweden)

Annicka Waenn

2016-06-01

Full Text Available Energy modelling work in Ireland to date has mainly taken place at a national level. A regional modelling approach is necessary however, for Ireland to reach the ambitious targets for renewable energy and emissions reduction. This paper explores the usefulness of the energy modelling tool EnergyPLAN in investigating the energy system of the South West Region of Ireland. This paper estimates a 10.5% current renewable energy share of energy use, with 40% renewable electricity. We build and assess a reference scenario and three renewable energy scenarios from a technological and resources perspective. The results show that sufficient resources are available for the South West Region energy system to become 100% renewable and quantifies the land-use implications. Moreover, EnergyPLAN can be a useful tool in exploring different technical solutions. However, thorough investigations of as many alternatives as possible, is necessary before major investments are made in a future energy system.
Hyperfine structure measurements and discovery of new energy levels in neutral praseodymium

Energy Technology Data Exchange (ETDEWEB)

Imran, Siddiqui; Khan, Shamim; Syed, Tanweer Iqbal; Gamper, Bettina; Windholz, Laurentius [Inst. f. Experimentalphysik, Techn. Univ. Graz, Petersgasse 16, A-8010 Graz (Austria)

2011-07-01

We present here 14 even and 17 odd parity new energy levels of the neutral praseodymium atom. Free praseodymium atoms in ground and excited states are produced in a hollow cathode discharge lamp by cathode sputtering. The hyperfine structure (hfs) of the spectral lines is investigated by the method of laser induced fluorescence (LIF) spectroscopy. As an example of the method used we discuss briefly the finding of the new level at 27304.431 cm{sup -1}, even parity, J=9/2 and A=690(1) MHz. Laser excitation of the line at 6004.23 Aa is performed and a LIF signal is detected at fluorescence lines 5246.709, 5412.95, 5925.10, 6107.88, 6287.02, 6419.16, and 6620.63 A. The hfs is then recorded digitally and fitted to find reliable values of angular momentum J, magnetic and electric quadrupole hyperfine constants A and B for the combining fine structure levels. Assuming an unknown upper level, a lower level is searched in the data base of known levels, having the J and A values determined from the fit procedure. A level with 10654.11 cm{sup -1}, odd parity, J=7/2 and A=169(2) MHz is found. The energy of the upper level is calculated by adding the center of gravity wave number of the excited line to the energy of the lower level. The existence of the new level is checked by at least one additional laser excitation from another known lower level.
Degeneracy of energy levels of pseudo-Gaussian oscillators

International Nuclear Information System (INIS)

Iacob, Theodor-Felix; Iacob, Felix; Lute, Marina

2015-01-01

We study the main features of the isotropic radial pseudo-Gaussian oscillators spectral properties. This study is made upon the energy levels degeneracy with respect to orbital angular momentum quantum number. In a previous work [6] we have shown that the pseudo-Gaussian oscillators belong to the class of quasi-exactly solvable models and an exact solution has been found
Electron Dynamics in the Core-Excited CS_{2} Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy

Directory of Open Access Journals (Sweden)

T. Marchenko

2015-08-01

Full Text Available We present an experimental and theoretical study of resonant inelastic x-ray scattering (RIXS in the carbon disulphide CS_{2} molecule near the sulfur K-absorption edge. We observe a strong evolution of the RIXS spectral profile with the excitation energy tuned below the lowest unoccupied molecular orbital (LUMO absorption resonance. The reason for this is twofold. Reducing the photon energy in the vicinity of the LUMO absorption resonance leads to a relative suppression of the LUMO contribution with respect to the emission signal from the higher unoccupied molecular orbitals, which results in the modulation of the total RIXS profile. At even larger negative photon-energy detuning from the resonance, the excitation-energy dependence of the RIXS profile is dominated by the onset of electron dynamics triggered by a coherent excitation of multiple electronic states. Furthermore, our study demonstrates that in the hard x-ray regime, localization of the S 1s core hole occurs in CS_{2} during the RIXS process because of the orientational dephasing of interference between the waves scattering on the two sulfur atoms. Core-hole localization leads to violation of the symmetry selection rules for the electron transitions observed in the spectra.
Survey of energy load leveling system in Europe; Energy fuka heijunka taisaku ni kansuru Europe chosa

Energy Technology Data Exchange (ETDEWEB)

Suzuki, Y. [Setsunan University, Osaka (Japan). Faculty of Engineering

1998-05-05

This paper describes the survey of energy load leveling systems in Europe. In Denmark, especially regional heating is remarkably diffused, and they have 350 plants. With extending the service areas, the energy load leveling has been promoted. For the cogeneration plants of SK Power, the largest electric power company, they have hot water heat storage tanks for regional heat supply with a total capacity 2,200 MWh. The regional heating system in Goeteborg City of Sweden supplies 80% of the total heat demand of the city. Unused energy sources derived from petroleum refining, sewage treatment, and garbage burning are utilized. In Uppsala, they have seasonal heat storage systems using solar heat. The Vienna Regional Heat Supply Corporation supplies heat equivalent to 5,000 GWh a year. Cogeneration plants and garbage burning plants are used as heat sources, and 25% of the total heating in the city is supplied. In Austria, they have an electric power demand with a peak in winter, and they have a pumped-storage power station in Kaprun for the annual load leveling using dump power in summer. This paper also introduces a compressed air storage gas turbine plant at Huntorf of Germany, and a large-scale underground natural gas storage of Gaz de France. 6 figs.
Frontier molecular orbitals of a single molecule adsorbed on thin insulating films supported by a metal substrate: electron and hole attachment energies.

Science.gov (United States)

Scivetti, Iván; Persson, Mats

2017-09-06

We present calculations of vertical electron and hole attachment energies to the frontier orbitals of a pentacene molecule absorbed on multi-layer sodium chloride films supported by a copper substrate using a simplified density functional theory (DFT) method. The adsorbate and the film are treated fully within DFT, whereas the metal is treated implicitly by a perfect conductor model. We find that the computed energy gap between the highest and lowest unoccupied molecular orbitals-HOMO and LUMO -from the vertical attachment energies increases with the thickness of the insulating film, in agreement with experiments. This increase of the gap can be rationalised in a simple dielectric model with parameters determined from DFT calculations and is found to be dominated by the image interaction with the metal. We find, however, that this simplified model overestimates the downward shift of the energy gap in the limit of an infinitely thick film.
Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

Science.gov (United States)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Economic levels of thermal resistance for house envelopes: Considerations for a national energy code

International Nuclear Information System (INIS)

Swinton, M.C.; Sander, D.M.

1992-01-01

A code for energy efficiency in new buildings is being developed by the Standing Committee on Energy Conservation in Buildings. The precursor to the new code used national average energy rates and construction costs to determine economic optimum levels of insulation, and it is believed that this resulted in prescription of sub-optimum insulation levels in any region of Canada where energy or construction costs differ significantly from the average. A new approach for determining optimum levels of thermal insulation is proposed. The analytic techniques use month-by-month energy balances of heat loss and gain; use gain load ratio correlation (GLR) for predicting the fraction of useable free heat; increase confidence in the savings predictions for above grade envelopes; can take into account solar effects on windows; and are compatible with below-grade heat loss analysis techniques in use. A sensitivity analysis was performed to determine whether reasonable variations in house characteristics would cause significant differences in savings predicted. The life cycle costing technique developed will allow the selection of thermal resistances that are commonly met by industry. Environmental energy cost multipliers can be used with the proposed methodology, which could have a minor role in encouraging the next higher level of energy efficiency. 11 refs., 6 figs., 2 tabs
Spectrum and energy levels of nine-times ionized strontium [Sr X

International Nuclear Information System (INIS)

Acquista, N.; Reader, J.

1981-01-01

The spectrum of the copperlike ion Sr X was observed with a low-inductance spark in the region 70--630 A on the 10.7--m grazing-incidence spectrograph at the National Bureau of Standards. From the identification of 30 lines, a system of 23 energy levels of the type 3d 10 nl was determined. The level system includes the configurations ns (n = 4--7), np (n = 4--6), nd (n = 4--6), nf (n = 4--6), and ng (n = 5). The 4f 2 F term is inverted. Also identified were 12 transitions of the type 3d 10 4s--3d 9 4s4p and 3d 10 4p--3d 9 4p 2 , permitting the determination of several 3d 9 4s4p and 3d 9 4p 2 levels. The observed 3d 10 nl energy levels and parameters are compared with Hartree--Fock calculations. The ionization energy is determined from the 3d 10 ns and nf series to be 1 430 000 +- 500 cm -1 (177.30 +- 0.06 eV). Data for 3d--4p transitions in Sr IX and Sr XI and 3p--3d transitions in Sr XII are also presented
Management of Sustainable Energy Efficient Development at the Local Level: Stakeholder-Oriented Approach

Directory of Open Access Journals (Sweden)

Horban Vasylyna B.

2016-11-01

Full Text Available There presented a theoretical rationale for the expediency of using the stakeholder-oriented approach to improve the process of management of sustainable energy efficient development at the local level. The evolution of theories by scientific schools that studied the concepts of «stakeholders» and «interested parties» is analyzed and generalized. A classification of types of stakeholders in the context of eighteen typological features is suggested, which allows to more effectively align their interests and contributes to establishing constructive forms of cooperation in order to achieve efficient final results. An algorithm of interaction with interested parties in achieving the goals of sustainable energy efficient development at the local level is elaborated. Typical motivational interests of stakeholders at the local level in the field of sustainable energy efficient development (on the example of Ukraine are identified. Instruments of prioritization of stakeholders depending on the life cycle stages of energy efficiency projects are proposed. The results obtained in the course of the research can be used to develop local energy efficient programs, business plans and feasibility studies for energy efficient projects.
Department of Energy pretreatment of high-level and low-level wastes

International Nuclear Information System (INIS)

McGinnis, C.P.; Hunt, R.D.

1995-01-01

The remediation of the 1 x 10 8 gal of highly radioactive waste in the underground storage tanks (USTs) at five US Department of Energy (DOE) sites is one of DOE's greatest challenges. Therefore, the DOE Office of Environmental Management has created the Tank Focus Area (TFA) to manage an integrated technology development program that results in the safe and efficient remediation of UST waste. The TFA has divided its efforts into five areas, which are safety, characterization, retrieval/closure, pretreatment, and immobilization. All DOE pretreatment activities are integrated by the Pretreatment Technical Integration Manager of the TFA. For FY 1996, the 14 pretreatment tasks are divided into 3 systems: supernate separations, sludge treatment, and solid/liquid separation. The plans and recent results of these TFA tasks, which include two 25,000-gal demonstrations and two former TFA tasks on Cs removal, are presented. The pretreatment goals are to minimize the volume of high-level waste and the radioactivity in low-level waste
Enhancing multiphoton upconversion through energy clustering at sublattice level

Science.gov (United States)

Wang, Juan; Deng, Renren; MacDonald, Mark A.; Chen, Bolei; Yuan, Jikang; Wang, Feng; Chi, Dongzhi; Andy Hor, Tzi Sum; Zhang, Peng; Liu, Guokui; Han, Yu; Liu, Xiaogang

2014-02-01

The applications of lanthanide-doped upconversionnanocrystals in biological imaging, photonics, photovoltaics and therapeutics have fuelled a growing demand for rational control over the emission profiles of the nanocrystals. A common strategy for tuning upconversion luminescence is to control the doping concentration of lanthanide ions. However, the phenomenon of concentration quenching of the excited state at high doping levels poses a significant constraint. Thus, the lanthanide ions have to be stringently kept at relatively low concentrations to minimize luminescence quenching. Here we describe a new class of upconversion nanocrystals adopting an orthorhombic crystallographic structure in which the lanthanide ions are distributed in arrays of tetrad clusters. Importantly, this unique arrangement enables the preservation of excitation energy within the sublattice domain and effectively minimizes the migration of excitation energy to defects, even in stoichiometric compounds with a high Yb3+ content (calculated as 98 mol%). This allows us to generate an unusual four-photon-promoted violet upconversion emission from Er3+ with an intensity that is more than eight times higher than previously reported. Our results highlight that the approach to enhancing upconversion through energy clustering at the sublattice level may provide new opportunities for light-triggered biological reactions and photodynamic therapy.
Enhancing multiphoton upconversion through energy clustering at sublattice level

KAUST Repository

Wang, Juan

2013-11-24

The applications of lanthanide-doped upconversionnanocrystals in biological imaging, photonics, photovoltaics and therapeutics have fuelled a growing demand for rational control over the emission profiles of the nanocrystals. A common strategy for tuning upconversion luminescence is to control the doping concentration of lanthanide ions. However, the phenomenon of concentration quenching of the excited state at high doping levels poses a significant constraint. Thus, the lanthanide ions have to be stringently kept at relatively low concentrations to minimize luminescence quenching. Here we describe a new class of upconversion nanocrystals adopting an orthorhombic crystallographic structure in which the lanthanide ions are distributed in arrays of tetrad clusters. Importantly, this unique arrangement enables the preservation of excitation energy within the sublattice domain and effectively minimizes the migration of excitation energy to defects, even in stoichiometric compounds with a high Yb 3+ content (calculated as 98 mol%). This allows us to generate an unusual four-photon-promoted violet upconversion emission from Er 3+ with an intensity that is more than eight times higher than previously reported. Our results highlight that the approach to enhancing upconversion through energy clustering at the sublattice level may provide new opportunities for light-triggered biological reactions and photodynamic therapy. © 2014 Macmillan Publishers Limited. All rights reserved.
Energy levels of 175Yb frOm the 174Yb(n,2γ) reaction

International Nuclear Information System (INIS)

Vasil'eva, Eh.V.; Popov, Yu.P.; Sukhovoj, A.M.; Khitrov, V.A.; Yazvitskij, Yu.S.

1983-01-01

By means of the method of summation of amplitudes of coincinding impulses from two Ge(Li) detectors the γ-transition intensities of 155 cascades populating nine low-lying levels are determined. The γ-transitiins energies in these cascades were determined too. The obtained level scheme includes 105 cascades exciting 33 levels below the 3578 keV excitation energy
Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Neutral Vanadium (V i)

Energy Technology Data Exchange (ETDEWEB)

Saloman, Edward B. [Dakota Consulting, Inc., 1110 Bonifant Street, Suite 310, Silver Spring, MD 20910 (United States); Kramida, Alexander [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States)

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of the neutral vanadium atom, V i, have been compiled. Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g -factors and leading percentage compositions for the levels are included where available, as well as wavelengths calculated from the energy levels (Ritz wavelengths). Wavelengths are reported for 3985 transitions, and 549 energy levels are determined. The observed relative intensities normalized to a common scale are provided.
Suppressing recombination in polymer photovoltaic devices via energy-level cascades.

Science.gov (United States)

Tan, Zhi-Kuang; Johnson, Kerr; Vaynzof, Yana; Bakulin, Artem A; Chua, Lay-Lay; Ho, Peter K H; Friend, Richard H

2013-08-14

An energy cascading structure is designed in a polymer photovoltaic device to suppress recombination and improve quantum yields. By the insertion of a thin polymer interlayer with intermediate energy levels, electrons and holes can effectively shuttle away from each other while being spatially separated from recombination. An increase in open-circuit voltage and short-circuit current are observed in modified devices. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Energy level alignment and quantum conductance of functionalized metal-molecule junctions

DEFF Research Database (Denmark)

Jin, Chengjun; Strange, Mikkel; Markussen, Troels

2013-01-01

We study the effect of functional groups (CH3*4, OCH3, CH3, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density...... functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method...... predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close...
Multi-Level Experimental and Analytical Evaluation of Two Composite Energy Absorbers

Science.gov (United States)

Jackson, Karen E.; Littell, Justin D.; Fasanella, Edwin L.; Annett, Martin S.; Seal, Michael D., II

2015-01-01

Two composite energy absorbers were developed and evaluated at NASA Langley Research Center through multi-level testing and simulation performed under the Transport Rotorcraft Airframe Crash Testbed (TRACT) research program. A conical-shaped energy absorber, designated the conusoid, was evaluated that consisted of four layers of hybrid carbon-Kevlar plain weave fabric oriented at [+45 deg/-45 deg/-45 deg/+45 deg] with respect to the vertical, or crush, direction. A sinusoidal-shaped energy absorber, designated the sinusoid, was developed that consisted of hybrid carbon-Kevlar plain weave fabric face sheets, two layers for each face sheet oriented at +/-45deg with respect to the vertical direction and a closed-cell ELFOAM P200 polyisocyanurate (2.0-lb/cu ft) foam core. The design goal for the energy absorbers was to achieve average floor-level accelerations of between 25- and 40-g during the full-scale crash test of a retrofitted CH-46E helicopter airframe, designated TRACT 2. Variations in both designs were assessed through dynamic crush testing of component specimens. Once the designs were finalized, subfloor beams of each configuration were fabricated and retrofitted into a barrel section of a CH-46E helicopter. A vertical drop test of the barrel section was conducted onto concrete to evaluate the performance of the energy absorbers prior to retrofit into TRACT 2. The retrofitted airframe was crash tested under combined forward and vertical velocity conditions onto soil, which is characterized as a sand/clay mixture. Finite element models were developed of all test articles and simulations were performed using LS-DYNA, a commercial nonlinear explicit transient dynamic finite element code. Test-analysis results are presented for each energy absorber as comparisons of time-history responses, as well as predicted and experimental structural deformations and progressive damage under impact loading for each evaluation level.
ATLAS level-1 calorimeter trigger hardware: initial timing and energy calibration

International Nuclear Information System (INIS)

Childers, J T

2011-01-01

The ATLAS Level-1 Calorimeter Trigger identifies high-pT objects in the Liquid Argon and Tile Calorimeters with a fixed latency of up to 2.5μs using a hardware-based, pipelined system built with custom electronics. The Preprocessor Module conditions and digitizes about 7200 pre-summed analogue signals from the calorimeters at the LHC bunch-crossing frequency of 40 MHz, and performs bunch-crossing identification (BCID) and deposited energy measurement for each input signal. This information is passed to further processors for object classification and total energy calculation, and the results are used to make the Level-1 trigger decision for the ATLAS detector. The BCID and energy measurement in the trigger depend on precise timing adjustments to achieve correct sampling of the input signal peak. Test pulses from the calorimeters were analysed to derive the initial timing and energy calibration, and first data from the LHC restart in autumn 2009 and early 2010 were used for validation and further optimization. The results from these calibration measurements are presented.
Governing the energy challenge : Canada and Germany in a multi-level regional and global context

International Nuclear Information System (INIS)

Eberlein, B.; Doern, G.B.; Exeter Univ.,

2009-01-01

This book features essays by leading energy and public policy specialists from Canada and Germany. It originated in the Transatlantic Energy Conference which was hosted by the Canadian Centre for German and European Studies at Toronto's York University in September 2005. The conference was attended by leading energy scholars and experts from Canadian and European universities, research institutes and governmental and non-governmental organizations. The purpose of this book was to compare the dynamics of multi-level energy regulatory governance in Germany and Canada, notably the energy policy challenges that include energy security, environmental sustainability and a competitive resource economy. Many strategies to produce more efficient and sustainable energy are presented in the book. Part 1 of the book focuses on the energy industry, with particular emphasise on electricity, nuclear energy and natural gas. Part 2 of the book focuses on domestic patterns of multi-level energy governance and regulation in the two countries. As a member of the European Union, Germany is more advanced in dealing with multi-level governmental and sustainability constraints than Canada is as a member of the North American Free Trade Agreement (NAFTA). The book focuses on the influence that the energy sector and multi-level institutional arrangements have on energy governance, with particular attention to the link between environmental study, climate change issues and economic market reforms. The growing differences between NAFTA and European Union member countries were highlighted. refs., tabs., figs.
Alignment of the dye's molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT-TDDFT study

International Nuclear Information System (INIS)

De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella

2008-01-01

We present a theoretical study of the lineup of the LUMO of Ru(II)-polypyridyl (N3 and N719) molecular dyes with the conduction band edge of a TiO 2 anatase nanoparticle. We use density functional theory (DFT) and the Car-Parrinello scheme for efficient optimization of the dye-nanoparticle systems, followed by hybrid B3LYP functional calculations of the electronic structure and time-dependent DFT (TDDFT) determination of the lowest vertical excitation energies. The electronic structure and TDDFT calculations are performed in water solution, using a continuum model. Various approximate procedures to compute the excited state oxidation potential of dye sensitizers are discussed. Our calculations show that the level alignment for the interacting nanoparticle-sensitizer system is very similar, within about 0.1 eV, to that for the separated TiO 2 and dye. The excellent agreement of our results with available experimental data indicates that the approach of this work could be used as an efficient predictive tool to help the optimization of dye-sensitized solar cells.
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

Science.gov (United States)

Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf

2016-06-30

In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level

Science.gov (United States)

Olsson, Martin A.; Söderhjelm, Pär

2016-01-01

In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158–224 atoms). We use single‐step exponential averaging (ssEA) and the non‐Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi‐empirical PM6‐DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free‐energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:27117350
Energy level alignment at Co/AlOx/pentacene interfaces

NARCIS (Netherlands)

Popinciuc, M.; Jonkman, H. T.; van Wees, B. J.

2007-01-01

X-ray and ultraviolet photoemission spectroscopy (XPS and UPS) experiments were performed in order to study the energy level alignment and electronic structure at Co/AlOx/pentacene interfaces as a function of the aluminum oxide (AlOx) tunnel barrier thickness and the oxidation state of Co. XPS was
Discovery of new Praseodymium I energy levels with help of green laser light

Energy Technology Data Exchange (ETDEWEB)

Khan, Shamim; Siddiqui, Imran; Tanweer Iqbal, Syed; Windholz, Laurentius [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, A 8010 Graz (Austria)

2012-07-01

The hyperfine structure (hfs) of Praseodymium I spectral lines were experimentally investigated using LIF technique in a hollow cathode discharge lamp. We report here the investigation of 100 spectral lines which resulted in a discovery of 20 new energy levels of even and odd parity. The excitation source is a tunable ring-dye laser system, operated with Coumarin 102. The laser wavelength is tuned to a strong hyperfine component of the investigated spectral line, and fluorescence signals from excited levels are searched. The hfs of the investigated line is recorded by scanning the laser frequency across the investigated region. Magnetic hf interaction constant ''A'' and angular momentum ''J'' of the combining lower and upper levels involved in the formation of the line are evaluated. If one of the combining levels is not known (in most cases upper level), the determined angular momentum ''J'' and hyperfine constant ''A'' are used to identify one of the involved levels (in most cases the lower level) and the energy of the unknown level is determined by using center of mass wave number of line and the energy of the identified level. The level found in this way must explain most of the observed fluorescence wavelengths and the hyperfine structure of the fluorescence lines appearing in FT spectrum.
Energy mesh optimization for multi-level calculation schemes

International Nuclear Information System (INIS)

Mosca, P.; Taofiki, A.; Bellier, P.; Prevost, A.

2011-01-01

The industrial calculations of third generation nuclear reactors are based on sophisticated strategies of homogenization and collapsing at different spatial and energetic levels. An important issue to ensure the quality of these calculation models is the choice of the collapsing energy mesh. In this work, we show a new approach to generate optimized energy meshes starting from the SHEM 281-group library. The optimization model is applied on 1D cylindrical cells and consists of finding an energy mesh which minimizes the errors between two successive collision probability calculations. The former is realized over the fine SHEM mesh with Livolant-Jeanpierre self-shielded cross sections and the latter is performed with collapsed cross sections over the energy mesh being optimized. The optimization is done by the particle swarm algorithm implemented in the code AEMC and multigroup flux solutions are obtained from standard APOLLO2 solvers. By this new approach, a set of new optimized meshes which encompass from 10 to 50 groups has been defined for PWR and BWR calculations. This set will allow users to adapt the energy detail of the solution to the complexity of the calculation (assembly, multi-assembly, two-dimensional whole core). Some preliminary verifications, in which the accuracy of the new meshes is measured compared to a direct 281-group calculation, show that the 30-group optimized mesh offers a good compromise between simulation time and accuracy for a standard 17 x 17 UO 2 assembly with and without control rods. (author)
Energy Use and Power Levels in New Monitors and Personal Computers; TOPICAL

International Nuclear Information System (INIS)

Roberson, Judy A.; Homan, Gregory K.; Mahajan, Akshay; Nordman, Bruce; Webber, Carrie A.; Brown, Richard E.; McWhinney, Marla; Koomey, Jonathan G.

2002-01-01

Our research was conducted in support of the EPA ENERGY STAR Office Equipment program, whose goal is to reduce the amount of electricity consumed by office equipment in the U.S. The most energy-efficient models in each office equipment category are eligible for the ENERGY STAR label, which consumers can use to identify and select efficient products. As the efficiency of each category improves over time, the ENERGY STAR criteria need to be revised accordingly. The purpose of this study was to provide reliable data on the energy consumption of the newest personal computers and monitors that the EPA can use to evaluate revisions to current ENERGY STAR criteria as well as to improve the accuracy of ENERGY STAR program savings estimates. We report the results of measuring the power consumption and power management capabilities of a sample of new monitors and computers. These results will be used to improve estimates of program energy savings and carbon emission reductions, and to inform rev isions of the ENERGY STAR criteria for these products. Our sample consists of 35 monitors and 26 computers manufactured between July 2000 and October 2001; it includes cathode ray tube (CRT) and liquid crystal display (LCD) monitors, Macintosh and Intel-architecture computers, desktop and laptop computers, and integrated computer systems, in which power consumption of the computer and monitor cannot be measured separately. For each machine we measured power consumption when off, on, and in each low-power level. We identify trends in and opportunities to reduce power consumption in new personal computers and monitors. Our results include a trend among monitor manufacturers to provide a single very low low-power level, well below the current ENERGY STAR criteria for sleep power consumption. These very low sleep power results mean that energy consumed when monitors are off or in active use has become more important in terms of contribution to the overall unit energy consumption (UEC

Integration of supercapacitive storage in renewable energy system to compare the response of two level and five level inverter with RL type load

Science.gov (United States)

Jana, Suman; Biswas, Pabitra Kumar; Das, Upama

2018-04-01

The analytical and simulation-based study in this presented paper shows a comparative report between two level inverter and five-level inverter with the integration of Supercapacitive storage in Renewable Energy system. Sometime dependent numerical models are used to measure the voltage and current response of two level and five level inverter in MATLAB Simulink based environment. In this study supercapacitive sources, which are fed by solar cells are used as input sources to experiment the response of multilevel inverter with integration of su-percapacitor as a storage device of Renewable Energy System. The RL load is used to compute the time response in MATLABSimulink based environment. With the simulation results a comparative study has been made of two different level types of inverters. Two basic types of inverter are discussed in the study with reference to their electrical behavior. It is also simulated that multilevel inverter can convert stored energy within supercapacitor which is extracted from Renewable Energy System.
Stepwise cyanation of naphthalene diimide for n-channel field-effect transistors

KAUST Repository

Chang, Jingjing

2012-06-15

Stepwise cyanation of tetrabromonaphthalenediimide (NDI) 1 gave a series of cyanated NDIs 2-5 with the monocyanated NDI 2 and dicyanated NDI 3 isolated. The tri- and tetracyano- NDIs 4 and 5 show intrinsic instability toward moisture because of their extremely low-lying LUMO energy levels. The partially cyanated intermediates can be utilized as air-stable n-type semiconductors with OFET electron mobility up to 0.05 cm 2 V -1 s -1. © 2012 American Chemical Society.
System-level energy efficiency is the greatest barrier to development of the hydrogen economy

International Nuclear Information System (INIS)

Page, Shannon; Krumdieck, Susan

2009-01-01

Current energy research investment policy in New Zealand is based on assumed benefits of transitioning to hydrogen as a transport fuel and as storage for electricity from renewable resources. The hydrogen economy concept, as set out in recent commissioned research investment policy advice documents, includes a range of hydrogen energy supply and consumption chains for transport and residential energy services. The benefits of research and development investments in these advice documents were not fully analyzed by cost or improvements in energy efficiency or green house gas emissions reduction. This paper sets out a straightforward method to quantify the system-level efficiency of these energy chains. The method was applied to transportation and stationary heat and power, with hydrogen generated from wind energy, natural gas and coal. The system-level efficiencies for the hydrogen chains were compared to direct use of conventionally generated electricity, and with internal combustion engines operating on gas- or coal-derived fuel. The hydrogen energy chains were shown to provide little or no system-level efficiency improvement over conventional technology. The current research investment policy is aimed at enabling a hydrogen economy without considering the dramatic loss of efficiency that would result from using this energy carrier.
Room temperature photoinduced magnetism in [py.H]{sub 3}[FeCl{sub 4}]{sub 2}Cl

Energy Technology Data Exchange (ETDEWEB)

Baniasadi, F. [Physics Department, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Tehranchi, M.M., E-mail: teranchi@sbu.ac.ir [Physics Department, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Fathi, M.B. [Physics Department, Kharazmi University, Tehran (Iran, Islamic Republic of); Hamidi, S.M. [Laser and Plasma Research Institute, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Safari, N.; Amani, V. [Faculty of Chemistry, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

2015-11-15

Photoinduced magnetism in a homogeneous solution of [py.H]{sub 3}[FeCl{sub 4}]{sub 2}Cl is measured by Faraday rotation in visible light (λ∼450–750 nm) at room temperature. The physics of this phenomenon may be attributed to electronic transitions caused by absorption of light. X-ray diffraction and Debye function analysis are therefore applied to find the abundant unit of molecules dissolved in the solution which are being further utilized to investigate the electronic structure and molecular orbitals by means of hybrid density function theory (B3LYP). Faraday rotation is observed at certain wavelengths consistent with energy differences of HOMO-LUMO energy levels. Thus this work puts forward a new material with certain photomagnetic properties which may be used in fabrication of room temperature magneto-optical switches. - Highlights: • Photoinduced magnetism in (FeCl{sub 4}){sub 2}(py.H){sub 3}Cl is illustrated via Faraday rotation. • The abundant unit of molecule is characterized by Debye function analysis of XRD. • PIM in the molecule is attributed to the charge transfer between HOMO-LUMO.
Adsorption properties of chloropicrin on pristine and borazine-doped nanographenes: A theoretical study

Science.gov (United States)

Hosseinian, Akram; Vessally, Esmail; Babazadeh, Mirzaagha; Edjlali, Ladan; Es'haghi, Moosa

2018-04-01

Recently, nanographenes were introduced as definite segments of graphene where their end atoms are saturated with hydrogens. In this study, we explored the reactivity and electronic sensitivity of a hexa-peri-hexabenzocoronene (HBC) and newly synthesized borazine-like ring-doped nanographenes (BNG) to the chloropicrin molecule based on density functional theory. We found that chloropicrin is preferentially adsorbed via its N atoms on both HBC and BNG nanographenes. The electronic properties of HBC were predicted to be sensitive to chloropicrin but the adsorption capacity is low because of the small adsorption energy (-7.1 kcal/mol). However, chloropicrin is adsorbed somewhat more strongly on BNG, with an adsorption energy of about -29.9 kcal/mol. After the adsorption of chloropicrin, the lowest unoccupied molecular orbital (LUMO) level of BNG stabilizes and the highest occupied molecular orbital-LUMO gap is decreased by about 85.9%. Thus, BNG converts from a semiconductor into a semimetal with a higher electrical conductivity. The change in electrical conductivity can generate an electrical signal, which is helpful for detecting chloropicrin. In addition, we predicted a short recovery time of 14.6 s at 350 K for this sensor.
Energy utilization of light and heavy weaned piglets subjected to different dietary energy levels

Directory of Open Access Journals (Sweden)

Andréa Machado Leal Ribeiro

Full Text Available ABSTRACT This study was conducted to evaluate the effects of dietary metabolisable energy (ME: 3.25, 3.40, 3.55, or 3.70 Mcal kg−1 and weaning weight (WW: light 4.0±0.7 kg, and heavy: 6.3±0.6 kg on productive response and energy utilization of weaned piglets. Sixty-four male piglets were housed in 32 metabolic cages (two animals per cage during the first 14 d postweaning. At day 15, only one animal per cage was kept until day 28. Body composition, energy, and nutrient deposition rates and energy utilization efficiency were measured through a comparative slaughter procedure. Piglets with light WW had a poorer feed conversion ratio and lower weight gain and feed intake when expressed per live weight. Increased ME led to greater daily fat deposition in the empty bodies (defined as weighted mean of the carcass + organs + blood, no intestinal content, while light WW piglets had a reduced protein deposition. Light WW piglets increased heat production with increased ME, but no effect was seen for the heavy WW piglets. By contrast, heavy WW piglets increased empty body gross energy as ME increased, while no influence was observed on light WW piglets. Increasing dietary energy levels did not contribute to the subsequent growth performance of piglets that were lighter at weaning. The lack of interaction between weaning weight and dietary ME content on growth performance does not support the hypothesis that light piglets at weaning do not exhibit compensatory growth because of limitations in energy intake.
Energy level alignment symmetry at Co/pentacene/Co interfaces

NARCIS (Netherlands)

Popinciuc, M.; Jonkman, H. T.; van Wees, B. J.

2006-01-01

We have employed x-ray and ultraviolet photoemission spectroscopies (XPS and UPS) to study the energy level alignment and electronic structure at the Co/pentacene/Co interfaces. In the case of pentacene deposition on Co we found an interfacial dipole of about 1.05 eV and a hole injection barrier of
Framework for State-Level Renewable Energy Market Potential Studies

Energy Technology Data Exchange (ETDEWEB)

Kreycik, C.; Vimmerstedt, L.; Doris, E.

2010-01-01

State-level policymakers are relying on estimates of the market potential for renewable energy resources as they set goals and develop policies to accelerate the development of these resources. Therefore, accuracy of such estimates should be understood and possibly improved to appropriately support these decisions. This document provides a framework and next steps for state officials who require estimates of renewable energy market potential. The report gives insight into how to conduct a market potential study, including what supporting data are needed and what types of assumptions need to be made. The report distinguishes between goal-oriented studies and other types of studies, and explains the benefits of each.
Consequences of dietary energy source and energy level on energy balance, lactogenic hormones, and lactation curve characteristics of cows after a short or omitted dry period

NARCIS (Netherlands)

van Hoeij, R J; Dijkstra, J; Bruckmaier, R.M.; Gross, James J; Lam, T J G M; Remmelink, G J; Kemp, B.; Knegsel, A.T.M.

2017-01-01

Omitting the dry period (DP) generally reduces milk production in the subsequent lactation. The aim of this study was to evaluate the effect of dietary energy source-glucogenic (G) or lipogenic (L)-and energy level-standard (std) or low-on milk production; energy balance (EB); lactogenic hormones
The 'partial resonance' of the ring in the NLO crystal melaminium formate: study using vibrational spectra, DFT, HOMO-LUMO and MESP mapping.

Science.gov (United States)

Binoy, J; Marchewka, M K; Jayakumar, V S

2013-03-01

The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H⋯H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N(3)C(1)N(1) moiety leading to special type resonance of the ring and the resonance structure of CO(2) group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal. Copyright © 2012 Elsevier B.V. All rights reserved.
The `partial resonance' of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO-LUMO and MESP mapping

Science.gov (United States)

Binoy, J.; Marchewka, M. K.; Jayakumar, V. S.

2013-03-01

The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H⋯H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N3C1N1 moiety leading to special type resonance of the ring and the resonance structure of CO2 group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal.
Load leveling air conditioning technology development by unused energy high-level utilization. Summary of lectures given at the achievement report meeting; Miriyo energy kodo katsuyo fuka heijunka reidanbo gijutsu kaihatsu. Seika hokokukai koen yoshishu

Energy Technology Data Exchange (ETDEWEB)

NONE

1998-01-01

This paper summarizes lectures given at the research and development achievement report meeting on load leveling air conditioning technologies utilizing unutilized energies at high levels. The lecture titled 'the current status and future problems in heat supply industries' given by the manager of the Heat Supply Industry Department at the Agency of Natural Resources and Energy explained the heat supply businesses in relation with global environment issues, electric power load leveling, and cogeneration. The lecture titled 'improvement of cities to energy saving type cities and district air conditioning systems' given by a construction official at the Ministry of Construction explained the guideline (draft) for introduction of district air conditioning systems as to their purpose, positioning, procedure for discussing the introduction, and procedure for its implementation as a business. The lecture titled 'the recent trend inside and outside the country around unutilized energies' given by Professor Tanazawa at the Tokyo University of Agriculture and Technology described the intensification of energy problems, environment problems, and the near future measures to be taken against these problems. The lecture titled 'summarization of the achievements in development of load leveling air conditioning technologies utilizing unutilized energies at high levels' given by Professor Nakahara at the Kanagawa University explained the summary of the achievements in research and development by themes. (NEDO)
Industry-level total-factor energy efficiency in developed countries: A Japan-centered analysis

International Nuclear Information System (INIS)

Honma, Satoshi; Hu, Jin-Li

2014-01-01

Highlights: • This study compares Japan with other developed countries for energy efficiency at the industry level. • We compute the total-factor energy efficiency (TFEE) for industries in 14 developed countries in 1995–2005. • Energy conservation can be further optimized in Japan’s industry sector. • Japan experienced a slight decrease in the weighted TFEE from 0.986 in 1995 to 0.927 in 2005. • Japan should adapt energy conservation technologies from the primary benchmark countries: Germany, UK, and USA. - Abstract: Japan’s energy security is more vulnerable today than it was before the Fukushima Daiichi nuclear power plant accident in March 2011. To alleviate its energy vulnerability, Japan has no choice but to improve energy efficiency. To aid in this improvement, this study compares Japan’s energy efficiency at the industry level with that of other developed countries. We compute the total-factor energy efficiency (TFEE) of industries in 14 developed countries for 1995–2005 using data envelopment analysis. We use four inputs: labor, capital stock, energy, and non-energy intermediate inputs. Value added is the only relevant output. Results indicate that Japan can further optimize energy conservation because it experienced only a marginal decrease in the weighted TFEE, from 0.986 in 1995 to 0.927 in 2005. To improve inefficient industries, Japan should adapt energy conservation technologies from benchmark countries such as Germany, the United Kingdom, and the United States
The effect of serum magnesium levels and serum endothelin-1 levels on bone mineral density in protein energy malnutrition.

Science.gov (United States)

Ozturk, C F; Karakelleoglu, C; Orbak, Z; Yildiz, L

2012-06-01

An inadequate and imbalanced intake of protein and energy results in protein-energy malnutrition (PEM). It is known that bone mineral density and serum magnesium levels are low in malnourished children. However, the roles of serum magnesium and endothelin-1 (ET-1) levels in the pathophysiology of bone mineralization are obscure. Thus, the relationships between serum magnesium and ET-1 levels and the changes in bone mineral density were investigated in this study. There was a total of 32 subjects, 25 of them had PEM and seven were controls. While mean serum ET-1 levels of the children with kwashiorkor and marasmus showed no statistically significant difference, mean serum ET-1 levels of both groups were significantly higher than that of the control group. Serum magnesium levels were lower than normal value in 9 (36%) of 25 malnourished children. Malnourished children included in this study were divided into two subgroups according to their serum magnesium levels. While mean serum ET-1 levels in the group with low magnesium levels were significantly higher than that of the group with normal magnesium levels (p malnutrition. Our study suggested that lower magnesium levels and higher ET-1 levels might be important factors in changes of bone mineral density in malnutrition. We recommend that the malnourished patients, especially with hypomagnesaemia, should be treated with magnesium early.
Effect of dietary energy levels and phase feeding by protein levels on growth performance, blood profiles and carcass characteristics in growing-finishing pigs

Directory of Open Access Journals (Sweden)

J. S. Hong

2016-10-01

Full Text Available Abstract Background Providing of insufficient nutrients limits the potential growth of pig, while feeding of excessive nutrients increases the economic loss and causes environment pollution. For these reasons, phase feeding had been introduced in swine farm for improving animal production. This experiment was conducted to evaluate the effects of dietary energy levels and phase feeding by protein levels on growth performance, blood profiles and carcass characteristics in growing-finishing pigs. Methods A total of 128 growing pigs ([Yorkshire × Landrace] × Duroc, averaging 26.62 ± 3.07 kg body weight, were assigned in a 2 × 4 factorial arrangement with 4 pigs per pen. The first factor was two dietary energy level (3,265 kcal of ME/kg or 3,365 kcal of ME/kg, and the second factor was four different levels of dietary protein by phase feeding (1growing(G-2finishing(F phases, 2G-2F phases, 2G-3F phases and 2G-3F phases with low CP requirement. Results In feeding trial, there was no significant difference in growth performance. The BUN concentration was decreased as dietary protein level decreased in 6 week and blood creatinine was increased in 13 week when pigs were fed diets with different dietary energy level. The digestibility of crude fat was improved as dietary energy levels increased and excretion of urinary nitrogen was reduced when low protein diet was provided. Chemical compositions of longissimus muscle were not affected by dietary treatments. In backfat thickness (P2 at 13 week, pigs fed high energy diet had thicker backfat thickness (P = 0.06 and pigs fed low protein diet showed the trend of backfat thinness reduction (P = 0.09. In addition, water holding capacity was decreased (P = 0.01 and cooking loss was increased (P = 0.07 as dietary protein level reduced. When pigs were fed high energy diet with low subdivision of phase feeding, days to 120 kg market weight was reached earlier compared to
Plasma-screening effects upon energy levels and electron scattering from neutral and ionized caesium

International Nuclear Information System (INIS)

Chin, Y.J.; Radtke, R.; Zimmermann, R.

1988-01-01

Using interaction potentials screened with the Debye-Hueckel length, the effects of plasma shielding on energy levels and electrons scattering from neutral and ionized caesium are estimated. Both energy levels and atomic scattering cross-sections are found to be sensitive to the inclusion of screening. Relating to the scattering by the Cs + ion, a low-energy resonance near E = 0.3 Ryd is found which arises from the f-wave phase shift and reflects the individual behaviour of the scattering ion. (author)
Plasma-screening effects upon energy levels and electron scattering from neutral and ionized caesium

Energy Technology Data Exchange (ETDEWEB)

Chin, Y J; Radtke, R; Zimmermann, R

1988-01-01

Using interaction potentials screened with the Debye-Hueckel length, the effects of plasma shielding on energy levels and electrons scattering from neutral and ionized caesium are estimated. Both energy levels and atomic scattering cross-sections are found to be sensitive to the inclusion of screening. Relating to the scattering by the Cs/sup +/ ion, a low-energy resonance near E = 0.3 Ryd is found which arises from the f-wave phase shift and reflects the individual behaviour of the scattering ion.
New levels of Ta II with energies higher than 72,000 cm−1

International Nuclear Information System (INIS)

Uddin, Zaheer; Windholz, Laurentius

2014-01-01

We studied the hyperfine structure of Tantalum lines appearing in a high-resolution Fourier transform spectrum. Hundreds of lines of Ta in this spectrum are still unclassified; most of them, especially in the UV region, belong to Ta II. When investigating such lines we found 14 new levels of Ta II. These new levels are the highest-lying known Ta II levels and do not belong to the already known configurations. - Highlights: • We report the discovery of 14 even energy levels of the first ion of Tantalum (Ta II). • Their energy ranges from 72,000 to 81,000 cm −1 . • For comparison, up to now only even levels between 0 and 44,000 cm −1 were known. • These levels belong to up to now unknown electron configurations. • With help of these levels, approximately 100 spectral lines of Ta II can be classified
The covalent effect on the energy levels of d3 ions in tetragonal compounds

International Nuclear Information System (INIS)

Li, Dong-Yang; Du, Mao-Lu

2015-01-01

For d 3 ions in covalent compounds with tetragonal symmetry, this paper presents a complete energy matrix, in which the different covalence of t 2 and e orbitals is considered not only in the electrostatic repulsions part of energy matrix elements but also in the crystal-field potential part of energy matrix elements. With taking and no taking the crystal field parameter B 00 0 into account, the effect of covalence on the energy levels of d 3 ions system were investigated, respectively. The investigation shows that it is very necessary for considering the different covalence of t 2 and e orbitals in both electrostatic repulsions part and crystal-field potential part when the optical properties of d 3 ions in strong covalent compounds with tetragonal symmetry is investigated. On the other hand, the crystal field parameter B 00 0 has a significant effect on the energy levels, and should be considered in investigations of d 3 ions in strong covalent compounds with tetragonal symmetry. Application to calculating the energy levels for Co 2+ in CdGa 2 Se 4 , the calculated results are in agreement with the experiment data
Analysis of opinion about nuclear energy and sustainability in a graduate level population

International Nuclear Information System (INIS)

Meza L, C.D.; Arredondo S, C.

2007-01-01

The Mexican society has a modest knowledge of the nuclear energy, even at the participant students of superior education level in this survey is finds a scarce compression with regard to their obtaining, use and manage. As a result of the lack of interest of the same society and at the problems that know each other like they are: the pollutants that it produces those nuclear waste and the possible use or warlike end, a fear is believed about this energy type. In the Superior School of Physics and Mathematics there is the possibility to make studies so much at master degree level in the one fear of the nuclear energy and the applications of the same one in peaceful uses. However, particularly the studies at master level seem to be immersed in a crisis that requires of different supports to be resolved. For all it previous was thought in carrying out a survey inside a student population with superior level to know the opinion and the knowledge on the nuclear energy in Mexico. In this work the results of the survey are analyzed with the purpose of to determine which is the knowledge of the community mentioned regarding the other energy types, the impact that they have these in the environment, the sustenance of the same ones and in particular on knowledge about the nuclear energy considering the aspects before mentioned. With base had said analysis settles down that the interviewed community knows very little about the nuclear energy but they show interest to study and to obtain bigger information about the same one, for what is very important to diffuse but and better information on the nuclear energy to the population's strata, because it is of supposing that the rest of the population has erroneous information on the nuclear energy. In particular for the community of the Superior School of Physics and Mathematics the diffusion of all the benefits of the peaceful applications of the nuclear energy, including the capacity to generate enormous quantities and energy

Control and design of full-bridge three-level converter for renewable energy sources

DEFF Research Database (Denmark)

Yao, Zhilei; Xu, Jing; Guerrero, Josep M.

2015-01-01

Output voltage of renewable energy sources, such as fuel cell and PV cell, is often low and varies widely with load and environmental conditions. Therefore, the high step-up DC-DC converter is needed between renewable energy sources and the grid-connected inverter. However, voltage stress...... of rectifier diodes is high and filter is large in traditional voltage-source converters in a wide input-voltage range. In order to solve the aforementioned problems, a full-bridge (FB) three-level (TL) converter is proposed. It can operate at both two-level and three-level modes, so it is suitable for wide...
Single source dual energy CT: What is the optimal monochromatic energy level for the analysis of the lung parenchyma?

Energy Technology Data Exchange (ETDEWEB)

Ohana, M., E-mail: mickael.ohana@gmail.com [iCube Laboratory, Université de Strasbourg/CNRS, UMR 7357, 67400 Illkirch (France); Service de Radiologie B, Nouvel Hôpital Civil – Hôpitaux Universitaires de Strasbourg, 1 place de l’hôpital, 67000 Strasbourg (France); Labani, A., E-mail: aissam.labani@chru-strasbourg.fr [Service de Radiologie B, Nouvel Hôpital Civil – Hôpitaux Universitaires de Strasbourg, 1 place de l’hôpital, 67000 Strasbourg (France); Severac, F., E-mail: francois.severac@chru-strasbourg.fr [Département de Biostatistiques et d’Informatique Médicale, Hôpital Civil – Hôpitaux Universitaires de Strasbourg,1 place de l’hôpital, 67000 Strasbourg (France); Jeung, M.Y., E-mail: Mi-Young.Jeung@chru-strasbourg.fr [Service de Radiologie B, Nouvel Hôpital Civil – Hôpitaux Universitaires de Strasbourg, 1 place de l’hôpital, 67000 Strasbourg (France); Gaertner, S., E-mail: Sebastien.Gaertner@chru-strasbourg.fr [Service de Médecine Vasculaire, Nouvel Hôpital Civil – Hôpitaux Universitaires de Strasbourg,1 place de l’hôpital, 67000 Strasbourg (France); and others

2017-03-15

Highlights: • Lung parenchyma aspect varies with the monochromatic energy level in spectral CT. • Optimal diagnostic and image quality is obtained at 50–55 keV. • Mediastinum and parenchyma could be read on the same monochromatic energy level. - Abstract: Objective: To determine the optimal monochromatic energy level for lung parenchyma analysis in spectral CT. Methods: All 50 examinations (58% men, 64.8 ± 16yo) from an IRB-approved prospective study on single-source dual energy chest CT were retrospectively included and analyzed. Monochromatic images in lung window reconstructed every 5 keV from 40 to 140 keV were independently assessed by two chest radiologists. Based on the overall image quality and the depiction/conspicuity of parenchymal lesions, each reader had to designate for every patient the keV level providing the best diagnostic and image quality. Results: 72% of the examinations exhibited parenchymal lesions. Reader 1 picked the 55 keV monochromatic reconstruction in 52% of cases, 50 in 30% and 60 in 18%. Reader 2 chose 50 keV in 52% cases, 55 in 40%, 60 in 6% and 40 in 2%. The 50 and 55 keV levels were chosen by at least one reader in 64% and 76% of all patients, respectively. Merging 50 and 55 keV into one category results in an optimal setting selected by reader 1 in 82% of patients and by reader 2 in 92%, with a 74% concomitant agreement. Conclusion: The best image quality for lung parenchyma in spectral CT is obtained with the 50–55 keV monochromatic reconstructions.
Split energy level radiation detection

International Nuclear Information System (INIS)

Barnes, G.T.

1986-01-01

This patent describes an energy discriminating radiation detector comprising: (a) a first element comprising a first material of a kind which is preferentially responsive to penetrative radiation of a first energy range; (b) a second element comprising a second material different in kind from the first material and of a kind which is preferentially responsive to penetrative radiation of second energy range extending higher than the first energy range. The element is positioned to receive radiation which has penetrated through a portion of the first element; and (c) a filter of penetrative radiation interposed between the first and second elements
Assessment of Energy Intake and Energy Expenditure of Male Adolescent Academy-Level Soccer Players during a Competitive Week

Science.gov (United States)

Briggs, Marc A.; Cockburn, Emma; Rumbold, Penny L. S.; Rae, Glen; Stevenson, Emma J.; Russell, Mark

2015-01-01

This study investigated the energy intake and expenditure of professional adolescent academy-level soccer players during a competitive week. Over a seven day period that included four training days, two rest days and a match day, energy intake (self-reported weighed food diary and 24-h recall) and expenditure (tri-axial accelerometry) were recorded in 10 male players from a professional English Premier League club. The mean macronutrient composition of the dietary intake was 318 ± 24 g·day−1 (5.6 ± 0.4 g·kg−1 BM) carbohydrate, 86 ± 10 g·day−1 (1.5 ± 0.2 g·kg−1 BM) protein and 70 ± 7 g·day−1 (1.2 ± 0.1 g·kg−1 BM) fats, representing 55% ± 3%, 16% ± 1%, and 29% ± 2% of mean daily energy intake respectively. A mean daily energy deficit of −1302 ± 1662 kJ (p = 0.035) was observed between energy intake (9395 ± 1344 kJ) and energy expenditure (10679 ± 1026 kJ). Match days (−2278 ± 2307 kJ, p = 0.012) and heavy training days (−2114 ± 2257 kJ, p = 0.016) elicited the greatest deficits between intake and expenditure. In conclusion, the mean daily energy intake of professional adolescent academy-level soccer players was lower than the energy expended during a competitive week. The magnitudes of these deficits were greatest on match and heavy training days. These findings may have both short and long term implications on the performance and physical development of adolescent soccer players. PMID:26445059
Assessment of Energy Intake and Energy Expenditure of Male Adolescent Academy-Level Soccer Players during a Competitive Week

Directory of Open Access Journals (Sweden)

Marc A. Briggs

2015-10-01

Full Text Available This study investigated the energy intake and expenditure of professional adolescent academy-level soccer players during a competitive week. Over a seven day period that included four training days, two rest days and a match day, energy intake (self-reported weighed food diary and 24-h recall and expenditure (tri-axial accelerometry were recorded in 10 male players from a professional English Premier League club. The mean macronutrient composition of the dietary intake was 318 ± 24 g·day−1 (5.6 ± 0.4 g·kg−1 BM carbohydrate, 86 ± 10 g·day−1 (1.5 ± 0.2 g·kg−1 BM protein and 70 ± 7 g·day−1 (1.2 ± 0.1 g·kg−1 BM fats, representing 55% ± 3%, 16% ± 1%, and 29% ± 2% of mean daily energy intake respectively. A mean daily energy deficit of −1302 ± 1662 kJ (p = 0.035 was observed between energy intake (9395 ± 1344 kJ and energy expenditure (10679 ± 1026 kJ. Match days (−2278 ± 2307 kJ, p = 0.012 and heavy training days (−2114 ± 2257 kJ, p = 0.016 elicited the greatest deficits between intake and expenditure. In conclusion, the mean daily energy intake of professional adolescent academy-level soccer players was lower than the energy expended during a competitive week. The magnitudes of these deficits were greatest on match and heavy training days. These findings may have both short and long term implications on the performance and physical development of adolescent soccer players.
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles.

Science.gov (United States)

Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel; Galli, Giulia

2015-07-30

Electronic energy levels in phenol and phenolate solutions have been computed using density functional theory and many-body perturbation theory. The valence and conduction bands of the solvent and the ionization energies of the solutes have been aligned with respect to the vacuum level based on the concept of a computational standard hydrogen electrode. We have found significant quantitative differences between the generalized-gradient approximation, calculations with the HSE hybrid functional, and many-body perturbation theory in the G0W0 approximation. For phenol, two ionization energies below the photoionization threshold of bulk water have been assigned in the spectrum of Kohn-Sham eigenvalues of the solution. Deprotonation to phenolate was found to lift a third occupied energy level above the valence band maximum of the solvent which is characterized by an electronic lone pair at the hydroxyl group. The second and third ionization energies of phenolate were found to be very similar and explain the intensity pattern observed in recent experiments using liquid-microjet photoemission spectroscopy.
Critically Evaluated Energy Levels, Spectral Lines, Transition Probabilities, and Intensities of Singly Ionized Vanadium (V ii)

Energy Technology Data Exchange (ETDEWEB)

Saloman, Edward B. [Dakota Consulting, Inc., 1110 Bonifant Street, Suite 310, Silver Spring, MD 20910 (United States); Kramida, Alexander [National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States)

2017-08-01

The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V ii, have been compiled. The experimentally derived energy levels belong to the configurations 3 d {sup 4}, 3 d {sup 3} ns ( n = 4, 5, 6), 3 d {sup 3} np , and 3 d {sup 3} nd ( n = 4, 5), 3 d {sup 3}4 f , 3 d {sup 2}4 s {sup 2}, and 3 d {sup 2}4 s 4 p . Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g -factors and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60) cm{sup −1}, corresponding to 14.634(7) eV. This is 130 cm{sup −1} higher than the previously recommended value from Iglesias et al.
Antibacterial drugs as corrosion inhibitors for bronze surfaces in acidic solutions

Energy Technology Data Exchange (ETDEWEB)

Rotaru, Ileana [Department of Chemical Engineering, “Babes-Bolyai” University, 11 Arany-Janos St., 400028 Cluj-Napoca (Romania); Varvara, Simona, E-mail: svarvara@uab.ro [Department of Exact Sciences and Engineering, “1 Decembrie 1918” University, 11-13 Nicolae Iorga St., 510009 Alba Iulia (Romania); Gaina, Luiza [Department of Chemical Engineering, “Babes-Bolyai” University, 11 Arany-Janos St., 400028 Cluj-Napoca (Romania); Muresan, Liana Maria, E-mail: limur@chem.ubbcluj.ro [Department of Chemical Engineering, “Babes-Bolyai” University, 11 Arany-Janos St., 400028 Cluj-Napoca (Romania)

2014-12-01

Graphical abstract: - Highlights: • All four investigated antibacterial drugs act as corrosion inhibitors for bronze surface. • In the presence of antibiotics, a 3RC electric circuit simulates the corrosion system. • The electrochemical results indicate as best inhibitors Doxy, followed by Strepto. • HOMO–LUMO energy gap increases in the order: Doxy > Strepto > Cipro > Amoxi. • The thin protective film on bronze is reinforced by the presence of the antibiotics. - Abstract: The present study is aiming to investigate the effect of four antibiotics (amoxicillin, ciprofloxacin, doxycycline and streptomycin,) belonging to different classes of antibacterial drugs on bronze corrosion in a solution simulating an acid rain (pH 4). Due to their ability to form protective films on the metal surface, the tested antibiotics act as corrosion inhibitors for bronze. The antibiotics were tested at various concentrations in order to determine the optimal concentration range for the best corrosion inhibiting effect. In evaluating the inhibition efficiency, polarization curves, electrochemical impedance spectroscopy, SEM and XPS measurements were used. Moreover, a correlation between the inhibition efficiency of some antibacterial drugs and certain molecular parameters was determined by quantum chemical computations. Parameters like energies E{sub HOMO} and E{sub LUMO} and HOMO–LUMO energy gap were used for correlation with the corrosion data.
Antibacterial drugs as corrosion inhibitors for bronze surfaces in acidic solutions

International Nuclear Information System (INIS)

Rotaru, Ileana; Varvara, Simona; Gaina, Luiza; Muresan, Liana Maria

2014-01-01

Graphical abstract: - Highlights: • All four investigated antibacterial drugs act as corrosion inhibitors for bronze surface. • In the presence of antibiotics, a 3RC electric circuit simulates the corrosion system. • The electrochemical results indicate as best inhibitors Doxy, followed by Strepto. • HOMO–LUMO energy gap increases in the order: Doxy > Strepto > Cipro > Amoxi. • The thin protective film on bronze is reinforced by the presence of the antibiotics. - Abstract: The present study is aiming to investigate the effect of four antibiotics (amoxicillin, ciprofloxacin, doxycycline and streptomycin,) belonging to different classes of antibacterial drugs on bronze corrosion in a solution simulating an acid rain (pH 4). Due to their ability to form protective films on the metal surface, the tested antibiotics act as corrosion inhibitors for bronze. The antibiotics were tested at various concentrations in order to determine the optimal concentration range for the best corrosion inhibiting effect. In evaluating the inhibition efficiency, polarization curves, electrochemical impedance spectroscopy, SEM and XPS measurements were used. Moreover, a correlation between the inhibition efficiency of some antibacterial drugs and certain molecular parameters was determined by quantum chemical computations. Parameters like energies E HOMO and E LUMO and HOMO–LUMO energy gap were used for correlation with the corrosion data
Machine learning-based screening of complex molecules for polymer solar cells

Science.gov (United States)

Jørgensen, Peter Bjørn; Mesta, Murat; Shil, Suranjan; García Lastra, Juan Maria; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer; Schmidt, Mikkel N.

2018-06-01

Polymer solar cells admit numerous potential advantages including low energy payback time and scalable high-speed manufacturing, but the power conversion efficiency is currently lower than for their inorganic counterparts. In a Phenyl-C_61-Butyric-Acid-Methyl-Ester (PCBM)-based blended polymer solar cell, the optical gap of the polymer and the energetic alignment of the lowest unoccupied molecular orbital (LUMO) of the polymer and the PCBM are crucial for the device efficiency. Searching for new and better materials for polymer solar cells is a computationally costly affair using density functional theory (DFT) calculations. In this work, we propose a screening procedure using a simple string representation for a promising class of donor-acceptor polymers in conjunction with a grammar variational autoencoder. The model is trained on a dataset of 3989 monomers obtained from DFT calculations and is able to predict LUMO and the lowest optical transition energy for unseen molecules with mean absolute errors of 43 and 74 meV, respectively, without knowledge of the atomic positions. We demonstrate the merit of the model for generating new molecules with the desired LUMO and optical gap energies which increases the chance of finding suitable polymers by more than a factor of five in comparison to the randomised search used in gathering the training set.
Assessment of building integrated energy supply and energy saving schemes on a national level in Denmark

Energy Technology Data Exchange (ETDEWEB)

Muenster, M.; Morthorst, P.E.; Birkl, C.

2011-06-15

In the future, buildings will not only act as consumers of energy but as producers as well. For these ''prosumers'', energy production by use of solar panels, photovoltaics and heat pumps etc will be essential. The objective of this project was to find the most optimal combinations of building insulation and use of renewable energy sources in existing buildings in terms of economics and climate impacts. Five houses were analyzed based on different personal load, consumption profiles, solar orientation and proposed building envelope improvements and use of combinations of renewable energy systems. The results of these analyses were integrated in five scenarios to examine the consequences at national level of implementing insulation together with solar panels, photovoltaics and heat pumps in single-family houses. The simulations focused on the building period between 1961 and 1972 characterised by high building activity and low energy performance. The five scenarios - a baseline scenario, a maximum savings scenario, a maximum production scenario, and a combination scenario - showed that regardless of scenario, a consequent use of individual heat pumps leads to the greatest energy savings and CO{sub 2} reductions. (ln)
Theory of energy level and its application in water-loop heat pump system

International Nuclear Information System (INIS)

Yu, Qi Dong

2017-01-01

Highlights: • Novel theory of saving energy and its application in water loop heat pump. • Reverse energy caused by units to water loop and its solution. • New method for determining the energy-saving range of water loop heat pump. • Capacity model of auxiliary heat source and its size for all building types. • Advice for reducing total energy consumption of water loop heat pump. - Abstract: It is a difficult problem to how to determine the reverse energy caused by units to water loop when a water-loop heat pump (WLHP) is in cooling and heating simultaneous mode, which not only has a great impact on energy-saving rate but also decides the use of auxiliary heat source in winter. This paper presents a theory of energy level to improve the research on WLHP system by using the relationship among building, circulating water and units. In this theory, the circulating water replaces building load as a new method to convert the reverse energy into energy change of circulating water and the equation of energy level also is built to determine the energy-saving range of WLHP system and report the capacity model of auxiliary heat source for all building types. An office building with different auxiliary powers is tested to analyze system operation characteristic and the effect of auxiliary heat source on unit and system and the results validate previous conclusions and suggest that an energy balance should be considered between units and auxiliary power to improve overall operation.
Energy-level alignment at metal-organic and organic-organic interfaces

NARCIS (Netherlands)

Veenstra, Sjoerd; Jonkman, H.T.

2003-01-01

This article reports on the electronic structure at interfaces found in organic semiconductor devices. The studied organic materials are C-60 and poly (para-phenylenevinylene) (PPV)-like oligomers, and the metals are polycrystalline Au and Ag. To measure the energy levels at these interfaces,
Solution-Processable Balanced Ambipolar Field-Effect Transistors Based on Carbonyl-Regulated Copolymers.

Science.gov (United States)

Yang, Chengdong; Fang, Renren; Yang, Xiongfa; Chen, Ru; Gao, Jianhua; Fan, Hanghong; Li, Hongxiang; Hu, Wenping

2018-04-04

It is very important to develop ambipolar field effect transistors to construct complementary circuits. To obtain balanced hole- and electron-transport properties, one of the key issues is to regulate the energy levels of the frontier orbitals of the semiconductor materials by structural tailoring, so that they match well with the electrode Fermi levels. Five conjugated copolymers were synthesized and exhibited low LUMO energy levels and narrow bandgaps on account of the strong electron-withdrawing effect of the carbonyl groups. Polymer thin film transistors were prepared by using a solution method and exhibited high and balanced hole and electron mobility of up to 0.46 cm 2 V -1 s -1 , which suggested that these copolymers are promising ambipolar semiconductor materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Matching renewable energy systems to village-level energy needs

Energy Technology Data Exchange (ETDEWEB)

Ashworth, J.H.; Neuendorffer, J.W.

1980-06-01

This report provides a five step process for matching alternative renewable energy technologies with energy needs in rural villages of developing countries. Analytic tools are given for each of the five steps as well as information that can be expected. Twelve characterization criteria are developed to assist in the matching process. Three of these criteria, called discrimination criteria, are used for preliminary screening of technology possibilities for each need. The other criteria address site-specific temporal, climatic, social, cultural, and environmental characteristics of the energy need, technology, and cost considerations. To illustrate the matching process, seven basic human needs for energy are matched with seven potential renewable energy technologies. The final portion of the paper discusses the advantages of such a matching process and the resources required to initiate such an effort within a development project. Specific recommendations are given for field-testing this process and actions that could be taken immediately in basic research and development, applied research and technology modification, demonstrations, and commercialization to assist in the future diffusion of renewable energy technologies to rural areas of developing countries.
Maximal sustained levels of energy expenditure in humans during exercise.

Science.gov (United States)

Cooper, Jamie A; Nguyen, David D; Ruby, Brent C; Schoeller, Dale A

2011-12-01

Migrating birds have been able to sustain an energy expenditure (EE) that is five times their basal metabolic rate. Although humans can readily reach these levels, it is not yet clear what levels can be sustained for several days. The study's purposes were 1) to determine the upper limits of human EE and whether or not those levels can be sustained without inducing catabolism of body tissues and 2) to determine whether initial body weight is related to the levels that can be sustained. We compiled data on documented EE as measured by doubly labeled water during high levels of physical activity (minimum of five consecutive days). We calculated the physical activity level (PAL) of each individual studied (PAL = total EE / basal metabolic rate) from the published data. Correlations were run to examine the relationship between initial body weight and body weight lost with both total EE and PAL. The uppermost limit of EE was a peak PAL of 6.94 that was sustained for 10 consecutive days of a 95-d race. Only two studies reported PALs above 5.0; however, significant decreases in body mass were found in each study (0.45-1.39 kg·wk(-1) of weight loss). To test whether initial weight affects the ability to sustain high PALs, we found a significant positive correlation between TEE and initial body weight (r = 0.46, P body weight (r = 0.27, not statistically significant). Some elite humans are able to sustain PALs above 5.0 for a minimum of 10 d. Although significant decreases in body weight occur at this level, catabolism of body tissue may be preventable in situations with proper energy intake. Further, initial body weight does not seem to affect the sustainability of PALs.
Electronic Structure of C60/Zinc Phthalocyanine/V₂O₅ Interfaces Studied Using Photoemission Spectroscopy for Organic Photovoltaic Applications.

Science.gov (United States)

Lim, Chang Jin; Park, Min Gyu; Kim, Min Su; Han, Jeong Hwa; Cho, Soohaeng; Cho, Mann-Ho; Yi, Yeonjin; Lee, Hyunbok; Cho, Sang Wan

2018-02-18

The interfacial electronic structures of a bilayer of fullerene (C 60 ) and zinc phthalocyanine (ZnPc) grown on vanadium pentoxide (V₂O₅) thin films deposited using radio frequency sputtering under various conditions were studied using X-ray and ultraviolet photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the ZnPc layer and the lowest unoccupied molecular orbital (LUMO) level of the C 60 layer was determined and compared with that grown on an indium tin oxide (ITO) substrate. The energy difference of a heterojunction on all V₂O₅ was found to be 1.3~1.4 eV, while that on ITO was 1.1 eV. This difference could be due to the higher binding energy of the HOMO of ZnPc on V₂O₅ than that on ITO regardless of work functions of the substrates. We also determined the complete energy level diagrams of C 60 /ZnPc on V₂O₅ and ITO.
Deep-level transient spectroscopy of low-energy ion-irradiated silicon

DEFF Research Database (Denmark)

Kolkovsky, Vladimir; Privitera, V.; Nylandsted Larsen, Arne

2009-01-01

During electron-gun deposition of metal layers on semiconductors, the semiconductor is bombarded with low-energy metal ions creating defects in the outermost surface layer. For many years, it has been a puzzle why deep-level transient spectroscopy spectra of the as-deposited, electron-gun evapor...
Static dipole polarizabilities of Scn (n ≤ 15) clusters

International Nuclear Information System (INIS)

Xi-Bo, Li; Jiang-Shan, Luo; Wei-Dong, Wu; Yong-Jian, Tang; Hong-Yan, Wang; Yun-Dong, Guo

2009-01-01

The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital — the lowest occupied molecular orbital (HOMO–LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO–LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO–LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed. (atomic and molecular physics)
Position-dependent energy-level shifts of an accelerated atom in the presence of a boundary

International Nuclear Information System (INIS)

Zhu Zhiying; Yu Hongwei

2010-01-01

We consider a uniformly accelerated atom interacting with a vacuum electromagnetic field in the presence of an infinite conducting plane boundary and calculate separately the contributions of vacuum fluctuations and radiation reaction to the atomic energy-level shift. We analyze in detail the behavior of the total energy shift in three different regimes of the distance in both the low-acceleration and high-acceleration limits. Our results show that, in general, an accelerated atom does not behave as if immersed in a thermal bath at the Unruh temperature in terms of the atomic energy-level shifts, and the effect of the acceleration on the atomic energy-level shifts may in principle become appreciable in certain circumstances, although it may not be realistic for actual experimental measurements. We also examine the effects of the acceleration on the level shifts when the acceleration is of the order of the transition frequency of the atom and we find some features which differ from what was obtained in the existing literature.

Serum transferrin levels in children with protein-energy malnutrition

Directory of Open Access Journals (Sweden)

Selime Aydoğdu

2013-03-01

Full Text Available Objective: Although the diagnosis of patients with severemalnutrition is easy, it is very difficult to recognize patientswith mild and moderate malnutrition. A variety of methodsattempts to develop for early diagnosis of these cases.In this study, we evaluated the serum transferrin and albuminlevels in children with mild, moderate and severeprotein-energy malnutrition (PEM.Materials and methods: Children admitted to our policlinic,aged between 3 and 25 months, 45 subjects withPEM and 39 healthy subjects (control group were evaluated.According to the Gomez, Waterlow and Kanawatisubjects with PEM were divided in 3 subgroups mild,moderate and severe PEM. Anthropometric measurementsand biochemical results of 4 groups were compared.Results: For albumin levels in mild to moderate PEMgroups, 37.7% sensitivity, and 28.5% specificity, positivepredictive value 54%; negative predictive value 16.6%was found. For severe PEM sensitivity, specificity, positivepredictive value and negative predictive value were71%, 62.5%, 45%, and 83.3% respectively.With respect to the levels of transferrin, a significant differencewas found between mild PEM-control and moderatePEM-control groups (p0.05.Conclusion: Our study results showed that albumin isa weak indicator in mild-moderate PEM. In these cases,serum transferrin level reduces before decreasing of albuminlevel, thus it may be an early sensitive finding thatcan be used as a sensitive parameter in the diagnosis ofearly stages of malnutrition.Key words: Protein energy malnutrition, children, albumin,transferrin
24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.

Science.gov (United States)

2010-04-01

... (of the type affected by the energy conservation measure) after implementation of the energy...) Utility benchmarking. HUD will pursue benchmarking utility consumption at the project level as part of the... convene a meeting with representation of appropriate stakeholders to review utility benchmarking options...
Efficient Energy Consumption Scheduling: Towards Effective Load Leveling

Directory of Open Access Journals (Sweden)

Yuan Hong

2017-01-01

Full Text Available Different agents in the smart grid infrastructure (e.g., households, buildings, communities consume energy with their own appliances, which may have adjustable usage schedules over a day, a month, a season or even a year. One of the major objectives of the smart grid is to flatten the demand load of numerous agents (viz. consumers, such that the peak load can be avoided and power supply can feed the demand load at anytime on the grid. To this end, we propose two Energy Consumption Scheduling (ECS problems for the appliances held by different agents at the demand side to effectively facilitate load leveling. Specifically, we mathematically model the ECS problems as Mixed-Integer Programming (MIP problems using the data collected from different agents (e.g., their appliances’ energy consumption in every time slot and the total number of required in-use time slots, specific preferences of the in-use time slots for their appliances. Furthermore, we propose a novel algorithm to efficiently and effectively solve the ECS problems with large-scale inputs (which are NP-hard. The experimental results demonstrate that our approach is significantly more efficient than standard benchmarks, such as CPLEX, while guaranteeing near-optimal outputs.
Magneto-transport in the zero-energy Landau level of single-layer and bilayer graphene

International Nuclear Information System (INIS)

Zeitler, U; Giesbers, A J M; Elferen, H J van; Kurganova, E V; McCollam, A; Maan, J C

2011-01-01

We present recent low-temperature magnetotransport experiments on single-layer and bilayer graphene in high magnetic field up to 33 T. In single layer graphene the fourfold degeneracy of the zero-energy Landau level is lifted by a gap opening at filling factor ν = 0. In bilayer graphene, we observe a partial lifting of the degeneracy of the eightfold degenerate zero-energy Landau level.
Coulomb displacement energies between analog levels for 44 < = A < = 239

International Nuclear Information System (INIS)

Antony, M.S.; Britz, J.; Pape, A.

1985-08-01

Experimental Coulomb displacement energie ΔEsub(C) between isobaric analog levels are tabulated for 44 <- A <- 239, extending recent work in which similar data were presented for 3 <- A <- 45. An overall parametrization in anti-Z/A sup(1/3) and uniform radius parameters rsub(o) are given
Energy consumption and economic growth: Evidence from China at both aggregated and disaggregated levels

International Nuclear Information System (INIS)

Yuan Jiahai; Kang Jiangang; Zhao Changhong; Hu Zhaoguang

2008-01-01

Using a neo-classical aggregate production model where capital, labor and energy are treated as separate inputs, this paper tests for the existence and direction of causality between output growth and energy use in China at both aggregated total energy and disaggregated levels as coal, oil and electricity consumption. Using the Johansen cointegration technique, the empirical findings indicate that there exists long-run cointegration among output, labor, capital and energy use in China at both aggregated and all three disaggregated levels. Then using a VEC specification, the short-run dynamics of the interested variables are tested, indicating that there exists Granger causality running from electricity and oil consumption to GDP, but does not exist Granger causality running from coal and total energy consumption to GDP. On the other hand, short-run Granger causality exists from GDP to total energy, coal and oil consumption, but does not exist from GDP to electricity consumption. We thus propose policy suggestions to solve the energy and sustainable development dilemma in China as: enhancing energy supply security and guaranteeing energy supply, especially in the short run to provide adequate electric power supply and set up national strategic oil reserve; enhancing energy efficiency to save energy; diversifying energy sources, energetically exploiting renewable energy and drawing out corresponding policies and measures; and finally in the long run, transforming development pattern and cut reliance on resource- and energy-dependent industries
A random matrix approach to the crossover of energy-level statistics from Wigner to Poisson

International Nuclear Information System (INIS)

Datta, Nilanjana; Kunz, Herve

2004-01-01

We analyze a class of parametrized random matrix models, introduced by Rosenzweig and Porter, which is expected to describe the energy level statistics of quantum systems whose classical dynamics varies from regular to chaotic as a function of a parameter. We compute the generating function for the correlations of energy levels, in the limit of infinite matrix size. The crossover between Poisson and Wigner statistics is measured by a renormalized coupling constant. The model is exactly solved in the sense that, in the limit of infinite matrix size, the energy-level correlation functions and their generating function are given in terms of a finite set of integrals
Energy Efficiency Policy in the United States: Overview of Trends at Different Levels of Government

Energy Technology Data Exchange (ETDEWEB)

Doris, E.; Cochran, J.; Vorum, M.

2009-12-01

This report catalogs by sector--buildings, transportation, industrial, and power--energy efficiency policies at the federal, state, and local levels, and identifies some prominent policy trends. Four key findings emerged from this report: 1) leadership on energy efficiency is necessary--and is found--at each level of government; 2) there is no widely accepted methodology for evaluating energy efficiency policies; 3) coordination among the three levels of government--and across sectors--is increasingly important, and there are opportunities to significantly improve policy performance through a unified strategy; and 4) there are efficiencies to be gained by informing policies in one sector with experience from others.
Energy Efficiency Policy in the United States. Overview of Trends at Different Levels of Government

Energy Technology Data Exchange (ETDEWEB)

Doris, Elizabeth [National Renewable Energy Lab. (NREL), Golden, CO (United States); Cochran, Jaquelin [National Renewable Energy Lab. (NREL), Golden, CO (United States); Vorum, Martin [National Renewable Energy Lab. (NREL), Golden, CO (United States)

2009-12-01

This report catalogs by sector--buildings, transportation, industrial, and power--energy efficiency policies at the federal, state, and local levels, and identifies some prominent policy trends. Four key findings emerged from this report: 1) leadership on energy efficiency is necessary--and is found--at each level of government; 2) there is no widely accepted methodology for evaluating energy efficiency policies; 3) coordination among the three levels of government--and across sectors--is increasingly important, and there are opportunities to significantly improve policy performance through a unified strategy; and 4) there are efficiencies to be gained by informing policies in one sector with experience from others.
Community Energy: Analysis of Hydrogen Distributed Energy Systems with Photovoltaics for Load Leveling and Vehicle Refueling

Energy Technology Data Exchange (ETDEWEB)

Steward, D.; Zuboy, J.

2014-10-01

Energy storage could complement PV electricity generation at the community level. Because PV generation is intermittent, strategies must be implemented to integrate it into the electricity system. Hydrogen and fuel cell technologies offer possible PV integration strategies, including the community-level approaches analyzed in this report: (1) using hydrogen production, storage, and reconversion to electricity to level PV generation and grid loads (reconversion scenario); (2) using hydrogen production and storage to capture peak PV generation and refuel hydrogen fuel cell electric vehicles (FCEVs) (hydrogen fueling scenario); and (3) a comparison scenario using a battery system to store electricity for EV nighttime charging (electric charging scenario).
Integrating High Levels of Variable Renewable Energy into Electric Power Systems

Energy Technology Data Exchange (ETDEWEB)

Kroposki, Benjamin D. [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2017-08-01

As more variable renewable energy is integrated into electric power systems, there are a range of challenges and solutions to accommodating very high penetration levels. This presentation highlights some of the recent research in this area.
Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite

Science.gov (United States)

Kroonblawd, Matthew P.; Goldman, Nir

2018-05-01

We predict mechanochemical formation of heterogeneous diamond structures from rapid uniaxial compression in graphite using quantum molecular dynamics simulations. Ensembles of simulations reveal the formation of different diamondlike products starting from thermal graphite crystal configurations. We identify distinct classes of final products with characteristic probabilities of formation, stress states, and electrical properties and show through simulations of rapid quenching that these products are nominally stable and can be recovered at room temperature and pressure. Some of the diamond products exhibit significant disorder and partial closure of the energy gap between the highest-occupied and lowest-unoccupied molecular orbitals (i.e., the HOMO-LUMO gap). Seeding atomic vacancies in graphite significantly biases toward forming products with small HOMO-LUMO gap. We show that a strong correlation between the HOMO-LUMO gap and disorder in tetrahedral bonding configurations informs which kinds of structural defects are associated with gap closure. The rapid diffusionless transformation of graphite is found to lock vacancy defects into the final diamond structure, resulting in configurations that prevent s p3 bonding and lead to localized HOMO and LUMO states with a small gap.
Locating room air-conditioners at floor level for energy saving in residential buildings

International Nuclear Information System (INIS)

Gao, C.F.; Lee, W.L.; Chen Hua

2009-01-01

Residential air-conditioning becomes a common feature in our daily life. They are typically installed at high level known as ceiling-based system (CAC). With the increasing use of floor-based air-conditioning system in commercial buildings for energy saving, it is proposed in this study to locate a top discharge/front return air-conditioner at floor level to resemble a floor-based air-conditioning system (FAC) to curb energy use in residential buildings. Given the concerns about draught discomfort and thermal stratification associated with floor-based air-conditioning systems, the objective of this study is to evaluate the air distribution performance and to quantify the possible energy benefits. Bedroom was chosen as a sensitive case for detailed air distribution performance evaluation. Experimental study, CFD simulations and energy simulations were conducted in achieving the specific objectives. CAC and FAC were installed in a bedroom-like environmental chamber for experimental study at different indoor and outdoor conditions. The air velocities and temperatures at various positions and levels inside the chamber were measured to determine the air distribution performance indices (ADPI) and airflow draft risk (DR). The cooling output, power consumption and coefficient of performance (COP) of the two units were measured and calculated for comparison. The experimental results show that ADPI of CAC and FAC are 92.3% and 84.6%, respectively. COP of FAC is 8.11% higher than CAC, and the corresponding DR are comparable. The experimental results were used to validate the CFD simulations as well as providing actual performance data for predicting the energy use of applying CAC and FAC in a case-study building. CFD simulations and draught assessment confirmed that there is no potential draught discomfort and thermal stratification associated with the use of FAC. Energy simulations predicted that the associated energy saving is 6.9%. Wider use of FAC in residential
Renewable energy education at the University level

Energy Technology Data Exchange (ETDEWEB)

Bhattacharya, S.C. [Asian Institute of Technology, Pathumthani (Thailand). Energy Program

2001-03-01

The rapid growth in global enrolment of students for higher education observed in recent decades is expected to continue in the early next century. However, the role of the universities and their approach to education may undergo substantial transformation in the future. The Internet is expected to play a significant role in university-level education in general and renewable energy education (REE) in particular. Currently, REE at different universities is characterized by a lack of uniformity in terms of duration, coursework, emphasis on research, etc. There is a need to establish guidelines and standards regarding academic programs and to establish a system of accreditation, preferably global, of REE in different academic disciplines and departments. (author)
Metabolizable energy levels for meat quails from 15 to 35 days of age

Directory of Open Access Journals (Sweden)

Jorge Cunha Lima Muniz

Full Text Available ABSTRACT: This trial was carried out to evaluate the effects of dietetic metabolizable energy levels on performance and carcass traits of meat quails from 15 to 35 days old. Five hundred sixty, 15-d old, meat quails were randomly assigned to five treatments (2.850; 2.950; 3.050; 3.150 e 3.250kcal of ME kg-1 of diet, with eight replicates and fourteen birds per experimental unit. Feed intake, protein and lysine intake and feed conversion decreased linearly as the metabolizable energy content of diets increased (P0.05 by the treatments. Diets did not influence (P>0.05 carcass traits as dry matter, moisture and protein content in carcass. However a quadratic effect (P<0.04 were observed on carcass fat content. Based on these results, the adequate metabolizable energy level to ensure better meat quails' growth is 3.250kcal of ME kg-1 diet, that corresponds to a metabolizable energy: crude protein ratio of 139,24.
National energy peak leveling program (NEPLP). Final report

Energy Technology Data Exchange (ETDEWEB)

None

1977-12-01

This multisectioned three-Volume report is responsive to the requirements of Contract E (04-3)-1152 to provide a detailed methodology, to include management, technology, and socio-economic aspects, of a voluntary community program of computer-assisted peak load leveling and energy conservation in commercial community facilities. The demonstration project established proof-of-concept in reducing the kW-demand peak by the unofficial goal of 10%, with concurrent kWh savings. This section of volume III contains appendixes of information on load shedding determination, analysis, socio-economic study, contractual cross references, and definitions.
National energy peak leveling program (NEPLP). Final report

Energy Technology Data Exchange (ETDEWEB)

None

1977-12-01

This three-volume report is responsive to the requirements of contract E (04-3)-1152 to provide a detailed methodology, to include management, technology, and socio-economic aspects, of a voluntary community program for computer-assisted peak load leveling and energy conservation in commercial community facilities. The demonstration project established proof-of-concept in reducing the kW-demand peak by the unofficial goal of 10%, with concurrent kWh savings. The report consists of the following three volumes: Volume I: management overview; Volume II: methodology and technology; and Volume III; appendices.
A multi-criteria methodology for energy planning and developing renewable energy sources at a regional level: A case study Thassos, Greece

International Nuclear Information System (INIS)

Mourmouris, J.C.; Potolias, C.

2013-01-01

Rational energy planning under the pressure of environmental and economic problems is imperative to humanity. An evaluational framework is proposed in order to support energy planning for promoting the use of renewable energy sources. A multi-criteria decision analysis is adopted, detailing exploitation of renewable energy sources (including Wind, Solar, Biomass, Geothermal, and small Hydro) for power and heat generation. The aim of this paper is the analysis and development of a multilevel decision-making structure, utilizing multiple criteria for energy planning and exploitation of Renewable Energy Sources of at the regional level. The proposed evaluation framework focuses on the use of a multi-criteria approach as a tool for supporting energy planning in the area of concern, based on a pool of qualitative and quantitative evaluation criteria. The final aim of this study is to discover the optimal amount of each Renewable Energy Source that can be produced in the region and to contribute to an optimal energy mix. In this paper, a case study for the island of Thassos, Greece is analyzed. The results prove that Renewable Energy Sources exploitation at a regional level can satisfy increasing power demands through environmental-friendly energy systems that combine wind power, biomass and PV systems. - Highlights: ► An evaluational framework is proposed in order to support energy planning. ► A multi-criteria decision analysis is adopted, detailing exploitation of RES for power and heat generation. ► The aim is to discover the optimal amount of each RES that can be produced in each region.
Atomic structure calculation of energy levels and oscillator strengths in Ti ion, 2

International Nuclear Information System (INIS)

Ishii, Keishi

1983-10-01

Energy levels and oscillator strengths are calculated for 3s-3p and 3p-3d transition arrays in Ti X, isoelectronic to Al I. The energy levels are obtained by the Slater-Condon theory of atomic structure, including explicitly the strong configuration interactions. The results are presented both in numerical tables and in diagrams. In the tables, the observed data are included for comparison, where available. The calculated weighted oscillator strengths (gf-value) are also displayed in figures, where the weighted oscillator strengths are plotted as a function of wavelength. (author)
Bibliography on atomic energy levels and spectra. Special pub., Jul 1971--Jun 1975

International Nuclear Information System (INIS)

Hagan, L.

1977-01-01

This is the first supplement to the NBS Special Publication 363, 'Bibliography on Atomic Energy Levels and Spectra, July 1968 through June 1971,' and it covers the most recent literature from July 1971 through June 1975. It contains approximately 2150 references classified by subject for individual atoms and atomic ions. A number index identifies the references. An author index is included. References included contain data on energy levels, classified lines, wavelengths, Zeeman effect, Stark effect, hyperfine structure, isotope shift, ionization potentials, or theory which gives results for specific atoms or atomic ions

Spectrum and energy levels of four-times-ionized niobium

International Nuclear Information System (INIS)

Kagan, D.T.; Conway, J.G.; Meinders, E.

1981-01-01

The 4p 6 nl spectrum of Nb 4+ was measured and analyzed. The spectrum was excited in a vacuum sliding spark source with a peak current of 800 A and a pulse width of 70 μsec. The analysis of the spectrum has extended the 12 known lines to 84 and the 10 known levels to 30. The ionization energy was calculated to be 407897 +- 40 cm -1 . There is strong evidence that the 4p 5 4d 2 configurations interacts strongly with the 4p 6 nf configuration. In addition, the hyperfine splitting of the 4p 6 6s level has been observed and measured to be 1.1 cm -1
Ab initio surface core-level shifts and surface segregation energies

DEFF Research Database (Denmark)

Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje

1993-01-01

We have calculated the surface core-level energy shifts of the 4d and 5d transition metals by means of local-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method. Final-state effects are included by treating the core-ionized atom as an impurity located in...
The relationship between energy intensity and income levels: Forecasting long term energy demand in Asian emerging countries

International Nuclear Information System (INIS)

Galli, R.; Univ. della Svizzera Italiana, Lugano

1998-01-01

This paper analyzes long-term trends in energy intensity for ten Asian emerging countries to test for a non-monotonic relationship between energy intensity and income in the author's sample. Energy demand functions are estimated during 1973--1990 using a quadratic function of log income. The long-run coefficient on squared income is found to be negative and significant, indicating a change in trend of energy intensity. The estimates are then used to evaluate a medium-term forecast of energy demand in the Asian countries, using both a log-linear and a quadratic model. It is found that in medium to high income countries the quadratic model performs better than the log-linear, with an average error of 9% against 43% in 1995. For the region as a whole, the quadratic model appears more adequate with a forecast error of 16% against 28% in 1995. These results are consistent with a process of dematerialization, which occurs as a result of a reduction of resource use per unit of GDP once an economy passes some threshold level of GDP per capita
Department of Energy low-level radioactive waste disposal concepts

International Nuclear Information System (INIS)

Ozaki, C.; Page, L.; Morreale, B.; Owens, C.

1990-01-01

The Department of Energy manages its low-level waste (LLW), regulated by DOE Order 5820.2A by using an overall systems approach. This systems approach provides an improved and consistent management system for all DOE LLW waste, from generation to disposal. This paper outlines six basic disposal concepts used in the systems approach, discusses issues associated with each of the concepts, and outlines both present and future disposal concepts used at six DOE sites
Multi-Level Energy Management and Optimal Control of a Residential DC Microgrid

DEFF Research Database (Denmark)

Diaz, Enrique Rodriguez; Anvari-Moghaddam, Amjad; Quintero, Juan Carlos Vasquez

2017-01-01

of a residential DC microgrid (R-DCMG) with different distributed generations (DGs) and loads is proposed and implemented as an optimal hierarchical control strategy. A system-level optimizer is designed to calculate the optimal operating points of the controllable energy sources (CESs) when needed, while lower......-level controllers are utilized to enforce the CESs to follow optimal set-points....
A local-community-level, physically-based model of end-use energy consumption by Australian housing stock

International Nuclear Information System (INIS)

Ren Zhengen; Paevere, Phillip; McNamara, Cheryl

2012-01-01

We developed a physics based bottom-up model to estimate annual housing stock energy consumption at a local community level (Census Collection District—CCD) with an hourly resolution. Total energy consumption, including space heating and cooling, water heating, lighting and other household appliances, was simulated by considering building construction and materials, equipment and appliances, local climates and occupancy patterns. The model was used to analyse energy use by private dwellings in more than five thousand CCDs in the state of New South Wales (NSW), Australia. The predicted results focus on electricity consumption (natural gas and other fuel sources were excluded as the data are not available) and track the actual electricity consumption at CCD level with an error of 9.2% when summed to state level. For NSW and Victoria 2006, the predicted state electricity consumption is close to the published model (within 6%) and statistical data (within 10%). A key feature of the model is that it can be used to predict hourly electricity consumption and peak demand at fine geographic scales, which is important for grid planning and designing local energy efficiency or demand response strategies. - Highlights: ► We developed a physics-based model to estimate housing stock energy consumption. ► House type and vintage, family type and occupancy time were considered. ► The model results are close to actual energy consumption at local community level. ► Its’ results agree well with the published model and statistical data at state level. ► It shows the model could provide from hourly to annual residential energy consumption.
Competition of edge effects on the electronic properties and excitonic effects in short graphene nanoribbons

International Nuclear Information System (INIS)

Lu, Yan; Wei, Sheng; Jin, Jing; Wang, Li; Lu, Wengang

2016-01-01

We explore the electronic properties and exciton effects in short graphene nanoribbons (SGNRs), which have two armchair edges and two zigzag edges. Our results show that both of these two types of edges have profound effects on the electronic properties and exciton effects. Both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states are alternatively changed between the bulk and the edge states as the lengths of the zigzag edges increase, due to the competition between the states of the two types of edges. The energy gaps, as a function of the lengths of the armchair edges, will then induce two kinds of trends. Furthermore, two kinds of exciton energies and exciton binding energies are found, which can be understood through the two kinds of HOMO and LUMO states in SGNRs. In addition, we find that the three triplet exciton states are not totally energy degenerate in SGNRs due to the spin-polarized states on the zigzag edges. (paper)
A simple hydrazine based molecule for selective detection of ...

Indian Academy of Sciences (India)

chemsci

bAcademy of Scientific and Innovative Research(AcSIR), CSIR-Central Mechanical Engineering Research. Institute (CMERI) .... HOMO-LUMO energy gap was calculated. Automatic .... The feasibility of the PET reaction is further supported.
The effect of defect types on the electronic and optical properties of graphene nanoflakes physisorbed by ionic liquids.

Science.gov (United States)

Shakourian-Fard, Mehdi; Kamath, Ganesh

2017-02-08

Defect engineering and non-covalent interaction strategies allow for dramatically tuning the optoelectronic properties of graphene. Using ab initio density functional theory (M06-2X/cc-pVDZ), we find that the nature of defects on the graphene nanoflakes (GNFs) and the size of defective GNF (DGNF) surfaces affect the binding energy (ΔE b ) of ionic liquids (ILs) and the UV-Vis absorption spectra of DGNFIL complexes. Further, our results indicate that increasing the size of DGNFs affects the geometrical structure of the surfaces and increases the binding energy of ILs by about 10%. Analysis based on AIM and EDA shows that the interactions between ILs and DGNFs are non-covalent in nature (dispersion energy being dominant) and associated with charge transfer between the IL and nanoflakes. A comparison between the ΔE b values of ILs on DGNFs, GNFs, and h-BN nanoflakes (h-BNNF) shows that the presence of defects on the GNF surfaces increases the binding energy values as follows: DGNFIL > pristine GNFIL > h-BNNFIL. Our calculations indicate that increasing the size of DGNF surfaces leads to a decrease in the HOMO-LUMO energy gap (E g ) of the DGNF surfaces. Orbital energy and density of state calculations show that the E g of DV(SW)-GNFs decreases upon IL adsorption and their Fermi energy level is shifted depending on the type of IL, thus enabling better conductivity. Reactivity descriptors generally indicate that the chemical potential (μ) and chemical hardness (η) of nanoflakes decrease upon IL adsorption, whereas the electrophilicity index (ω) increases. The UV-Vis absorption spectrum of DV-GNF and SW-GNF shows four bands in the visible spectrum which correspond to π → π* transitions with the absorption bands of SW-GNF appearing at higher wavelengths than those of DV-GNF. The most intense absorption bands in DV-GNF (λ = 348 nm) and SW-GNF (λ = 375 nm) are associated with electronic transitions HOMO-1 → LUMO+2 and HOMO → LUMO+1, respectively. In addition
Determination of the electronic energy levels of colloidal nanocrystals using field-effect transistors and Ab-initio calculations.

Science.gov (United States)

Bisri, Satria Zulkarnaen; Degoli, Elena; Spallanzani, Nicola; Krishnan, Gopi; Kooi, Bart Jan; Ghica, Corneliu; Yarema, Maksym; Heiss, Wolfgang; Pulci, Olivia; Ossicini, Stefano; Loi, Maria Antonietta

2014-08-27

Colloidal nanocrystals electronic energy levels are determined by strong size-dependent quantum confinement. Understanding the configuration of the energy levels of nanocrystal superlattices is vital in order to use them in heterostructures with other materials. A powerful method is reported to determine the energy levels of PbS nanocrystal assemblies by combining the utilization of electric-double-layer-gated transistors and advanced ab-initio theory. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

International Nuclear Information System (INIS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-01-01

Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E LUMO , electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph 2 Tz) and some oligomeric derivatives. Ph 2 Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV–Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.
Van der Waals potential and vibrational energy levels of the ground state radon dimer

Science.gov (United States)

Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

2017-08-01

In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Determination of activation level energy of nuclear isomers by calibration of microspectra of radioactive sources

International Nuclear Information System (INIS)

Veres, A.; Pavlicsek, I.

1980-01-01

Nuclear isomers with unknown activation level were irradiated by calibrated radioactive sources. The integral cross sections were calculated for different energies of the sources. The activation energy was given by values coinciding with each other within the limits of error. The method made the determination of the unknown level of 1180+-10 keV of 195 Pt nucleus possible. (author)
Maternal nutrient intakes and levels of energy underreporting during early pregnancy.

LENUS (Irish Health Repository)

McGowan, C A

2012-08-01

Pregnancy is a critical period in a woman\\'s life where nutrition is of key importance for optimal pregnancy outcome. The aim of this study was to assess maternal nutrient intakes during early pregnancy and to examine potential levels of energy underreporting.
Energy levels and far-infrared optical absorption of impurity doped semiconductor nanorings: Intense laser and electric fields effects

Energy Technology Data Exchange (ETDEWEB)

Barseghyan, M.G., E-mail: mbarsegh@ysu.am

2016-11-10

Highlights: • The electron-impurity interaction on energy levels in nanoring have been investigated. • The electron-impurity interaction on far-infrared absorption have been investigated. • The energy levels are more stable for higher values of electric field. - Abstract: The effects of electron-impurity interaction on energy levels and far-infrared absorption in semiconductor nanoring under the action of intense laser and lateral electric fields have been investigated. Numerical calculations are performed using exact diagonalization technique. It is found that the electron-impurity interaction and external fields change the energy spectrum dramatically, and also have significant influence on the absorption spectrum. Strong dependence on laser field intensity and electric field of lowest energy levels, also supported by the Coulomb interaction with impurity, is clearly revealed.
Functionalization of [60] fullerene with butadienes: A DFT study

International Nuclear Information System (INIS)

Beheshtian, Javad; Peyghan, Ali Ahmadi; Bagheri, Zargham

2012-01-01

Highlights: ► Reaction of C 60 with 2,3-dimethylbutadiene (DMB) is theoretically investigated. ► The HOMO of DMB interacts with the LUMO of C 60 via a Diels Alder reaction. ► Work function of C 60 is decreased by increasing the number of DMB molecules. ► The reaction may facilitate the field electron emission from C 60 surface. - Abstract: We have performed a density functional study on the reaction of C 60 fullerene with one to six 2,3-dimethylbutadiene (DMB) molecule(s) which has previously been investigated by experimental researchers. Based on the obtained results, it has been found that (1) the reaction is regioselective, so that the DMB molecule prefers to be adsorbed atop a C-C bond which is shared between two hexagonal rings of C 60 (in good agreement with the experimental results) with reaction energy of −0.98 eV; (2) the HOMO of DMB interacts with the LUMO of C 60 via a Diels Alder reaction; (3) the energy of reaction and work function of C 60 are decreased by increasing the number of adsorbed DMB molecules; (4) the HOMO–LUMO energy gap of C 60 is slightly changed upon the reaction; (5) the reaction reduces the potential barrier of the field electron emission of C 60 surface.
Energy Levels and Co-evolution of Product Innovation in Supply Chain Clusters

Science.gov (United States)

Ji, Guojun

In the last decade supply chain clusters phenomenon has emerged as a new approach in product innovation studies. This article makes three contributions to the approach by addressing some open issues. The first contribution is to explicitly incorporate the energy levels in the analysis. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. The second contribution is to suggest an analytical distinction between different evolution method, actors involved in them, and the institutions which guide actor's perceptions and activities. Thirdly, the article opens up the black box of institutions, making them an integral part of supply chain. The article provides a coherent conceptual multi-level perspective, using insights from sociology, institutional theory and innovation studies. The perspective is particularly useful to analyze long-term dynamics supply chain clusters phenomenon, shifts from one energy level to another and the co-evolution of product innovation.
Natural dye sensitizer from cassava (Manihot utilissima) leaves extract and its adsorption onto TiO2 photo-anode

Science.gov (United States)

Nurlela; Wibowo, R.; Gunlazuardi, J.

2017-04-01

Interaction between TiO2 and dyes sensitizer have been studied. The chlorophyll presents in the crude leave extract (CLE-dye) from cassava (Manihot utilissima) was immobilized on to the photo-anode, consists of TiO2 supported by fluor doped Tin oxide (SnO2-F) Glass. The TiO2 was prepared by Rapid Breakdown Anodization (RBA) method then immobilized on to glass coated by SnO2-F using doctor blade technique, to give CLE-dye/TiO2/SnO2-F/Glass photo-anode. The prepared photo-anode was characterized by UV-Vis-DRS, FTIR, XRD, SEM, electrochemical and spectro-electrochemical systems. In this study, the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy level of the CLE-dye were empirically determined by cyclic voltammetry method, while spectro-electro-chemistry method was used to determine the coefficient of degradation and formation of the dyes, and diffusion coefficient of the hole recombination as well. Good anchoring between TiO2 with dye extracts (CLE-dye) can be seen from value of dye LUMO energy level (-4.26 eV), which is approaching the conduction band of TiO2 (-4.3 eV). The coefficient of degradation and formation of the CLE-dye showed a quasi reversible and diffusion coefficient hole recombination values were small, indicated that it is quite suitable as a sensitizer in a dyes sensitized solar cell.
Local electricity market design for the coordination of distributed energy resources at district level

NARCIS (Netherlands)

Ampatzis, M.; Nguyen, P.H.; Kling, W.L.

2014-01-01

The increasing penetration of distributed energy resources at the distribution grid level creates concerns about their successful integration in the existing electric grid, designed for centralized generation by large power plants. Failure to the proper integration of distributed energy resources
Calculation of almost all energy levels of baryons

Directory of Open Access Journals (Sweden)

Mario Everaldo de Souza

2011-03-01

Full Text Available It is considered that the effective interaction between any two quarks of a baryon can be approximately described by a simple harmonic potential. The problem is firstly solved in Cartesian coordinates in order to find the energy levels irrespective of their angular momenta. Then, the problem is also solved in polar cylindrical coordinates in order to take into account the angular momenta of the levels. Comparing the two solutions, a correspondence is made between the angular momenta and parities for almost all experimentally determined levels. The agreement with the experimental data is quite impressive and, in general, the discrepancy between calculated and experimental values is below 5%. A couple of levels of $Delta$, $N$, $Sigma^{pm}$, and $Omega$ present discrepacies between 6.7% and 12.5% ($N(1655$, $N(1440$, $N(1675$, $N(1685$, $N(1700$, $N(1710$, $N(1720$, $N(1990$, $N(2600$, $Delta(1700$, $Delta(2000$, $Delta(2300$, $Sigma^{pm}(1189$, $Lambda(1520$, $Omega(1672$ and $Omega(2250$.Received: 6 June 2011, Accepted: 13 July 2011; Edited by: D. Restrepo; Reviewed by: J. H. Muñoz, Universidad del Tolima, Ibagué, Colombia and Centro Brasileiro de Pesquisas Fisica; DOI: http://dx.doi.org/10.4279/PIP.030003Cite as: M. E. de Souza, Papers in Physics 3, 030003 (2011

Energy level alignment in Au/pentacene/PTCDA trilayer stacks

OpenAIRE

Sehati, P.; Braun, S.; Fahlman, M.

2013-01-01

Ultraviolet photoelectron spectroscopy is used to investigate the energy level alignment and molecular orientation at the interfaces in Au/pentacene/PTCDA trilayer stacks. We deduced a standing orientation for pentacene grown on Au while we conclude a flat lying geometry for PTCDA grown onto pentacene. We propose that the rough surface of polycrystalline Au induces the standing geometry in pentacene. It is further shown that in situ deposition of PTCDA on pentacene can influence the orientati...
Evaluation of the effects of rations with different levels of metabolizable energy on performance of laying hens

Directory of Open Access Journals (Sweden)

2008-05-01

Full Text Available This study was conducted to evaluate the effects of rations with different levels of metabolizable energy on performance of laying hens. The experiment was conducted on 25 laying hens of the commercial high line W-36 strain with 4 treatments and 4 replicates (16 laying hens in each replicate in a completely randomized design. Treatments included: (1 diet with amount of metabolizable energy recommended by NRC in 1994 (as control group, (2 diet with 10% higher level of metabolizable energy than that recommended by NRC in 1994, (3 diet with 10% lower level of metabolizable energy than that recommended by NRC in 1994 and (4 diet with 15% lower level of metabolizable energy than that recommended by NRC in 1994 which were fed for 10 weeks (from the age of 41 to 51 weeks to the laying hens. The results demonstrated that the amount of feed intake was significantly different among treatments (p
Impact of Tidal Level Variations on Wave Energy Absorption at Wave Hub

Directory of Open Access Journals (Sweden)

Valeria Castellucci

2016-10-01

Full Text Available The energy absorption of the wave energy converters (WEC characterized by a limited stroke length —like the point absorbers developed at Uppsala University—depends on the sea level variation at the deployment site. In coastal areas characterized by high tidal ranges, the daily energy production of the generators is not optimal. The study presented in this paper quantifies the effects of the changing sea level at the Wave Hub test site, located at the south-west coast of England. This area is strongly affected by tides: the tidal height calculated as the difference between the Mean High Water Spring and the Mean Low Water Spring in 2014 was about 6.6 m. The results are obtained from a hydro-mechanic model that analyzes the behaviour of the point absorber at the Wave Hub, taking into account the sea state occurrence scatter diagram and the tidal time series at the site. It turns out that the impact of the tide decreases the energy absorption by 53%. For this reason, the need for a tidal compensation system to be included in the design of the WEC becomes compelling. The economic advantages are evaluated for different scenarios: the economic analysis proposed within the paper allows an educated guess to be made on the profits. The alternative of extending the stroke length of the WEC is investigated, and the gain in energy absorption is estimated.
Locating room air-conditioners at floor level for energy saving in residential buildings

Energy Technology Data Exchange (ETDEWEB)

Gao, C.F.; Lee, Hua; Chen, W.L. [Department of Building Services Engineering, Hong Kong Polytechnic University, Hung Hom (China)

2009-08-15

Residential air-conditioning becomes a common feature in our daily life. They are typically installed at high level known as ceiling-based system (CAC). With the increasing use of floor-based air-conditioning system in commercial buildings for energy saving, it is proposed in this study to locate a top discharge/front return air-conditioner at floor level to resemble a floor-based air-conditioning system (FAC) to curb energy use in residential buildings. Given the concerns about draught discomfort and thermal stratification associated with floor-based air-conditioning systems, the objective of this study is to evaluate the air distribution performance and to quantify the possible energy benefits. Bedroom was chosen as a sensitive case for detailed air distribution performance evaluation. Experimental study, CFD simulations and energy simulations were conducted in achieving the specific objectives. CAC and FAC were installed in a bedroom-like environmental chamber for experimental study at different indoor and outdoor conditions. The air velocities and temperatures at various positions and levels inside the chamber were measured to determine the air distribution performance indices (ADPI) and airflow draft risk (DR). The cooling output, power consumption and coefficient of performance (COP) of the two units were measured and calculated for comparison. The experimental results show that ADPI of CAC and FAC are 92.3% and 84.6%, respectively. COP of FAC is 8.11% higher than CAC, and the corresponding DR are comparable. The experimental results were used to validate the CFD simulations as well as providing actual performance data for predicting the energy use of applying CAC and FAC in a case-study building. CFD simulations and draught assessment confirmed that there is no potential draught discomfort and thermal stratification associated with the use of FAC. Energy simulations predicted that the associated energy saving is 6.9%. Wider use of FAC in residential
Morphology and Doping Level of Electropolymerized Biselenophene-Flanked 3,4- Ethylenedioxythiophene Polymer: Effect of Solvents and Electrolytes

International Nuclear Information System (INIS)

Agrawal, Vikash; Shahjad; Bhardwaj, Dinesh; Bhargav, Ranoo; Sharma, Gauri Datt; Bhardwaj, Ramil Kumar; Patra, Asit; Chand, Suresh

2016-01-01

Highlights: • Biselenophene-flanked 3,4-ethylenedioxythiophene polymer films were obtained by electrochemical polymerization. • Supporting electrolyte has significant effect on the doping level, whereas electropolymerized solvent has a major effect on morphology of the polymer films. • Optoelectronic properties and morphology of the electropolymerized films were studied. • Density functional theory (DFT) calculation has been made for optoelectronic properties. - Abstract: Biselenophene-flanked 3,4-ethylenedioxythiophene (EDOT) based polymer films were obtained by electrochemical polymerization. The effects of polymerization conditions such as supporting electrolytes and solvents on doping level, optical property and morphology of the polymer films were systematically studied. Interestingly, we found that polymer prepared by using different supporting electrolytes (TBAPF 6 , TBABF 4 and TBAClO 4 ) has significant effects on the doping level of the polymer films, whereas electropolymerized solvents (acetonitrile and dichloromethane) has no such effects on doping level. The polymer films show reversible dedoping and doping behavior upon treatment with hydrazine hydrate and iodine respectively. Biselenophene-flanked EDOT polymer shows a band gap of about 1.6 eV which is comparable to poly(3,4- ethylenedioxythiophene) (PEDOT) and parent polyselenophene, whereas fine-tuning of HOMO and LUMO energy levels has been found. In contrast, we observed that electropolymerized solvent has a major effect on morphology of the polymer films, while supporting electrolyte has very minor effects on the morphology. The surface morphologies of the polymer films were characterized by scanning electron microscope (SEM) and atomic force microscope (AFM) techniques. We also present an efficient synthesis of bisthiophene-flanked bridged EDOT (ETTE), and biselenophene-flanked bridged EDOT (ESeSeE), and their electrochemical polymerization, characterizations and throughout comparison
Levelized Cost of Energy of the Weptos wave energy converter

DEFF Research Database (Denmark)

Pecher, Arthur; Kofoed, Jens Peter

This report presents the cost of energy calculations of a wave energy array of 90 MW, consisting of 25 x 3.6 MW Weptos wave energy converters. The calculation has been made in analogy with a publically available document presented by the UK government, covering the case of a similar size wind...
Two-photon Photoemission of Organic Semiconductor Molecules on Ag(111)

Energy Technology Data Exchange (ETDEWEB)

Yang, Aram [Univ. of California, Berkeley, CA (United States)

2008-05-01

Angle- and time-resolved two-photon photoemission (2PPE) was used to study systems of organic semiconductors on Ag(111). The 2PPE studies focused on electronic behavior specific to interfaces and ultrathin films. Electron time dynamics and band dispersions were characterized for ultrathin films of a prototypical n-type planar aromatic hydrocarbon, PTCDA, and representatives from a family of p-type oligothiophenes.In PTCDA, electronic behavior was correlated with film morphology and growth modes. Within a fewmonolayers of the interface, image potential states and a LUMO+1 state were detected. The degree to which the LUMO+1 state exhibited a band mass less than a free electron mass depended on the crystallinity of the layer. Similarly, image potential states were measured to have free electron-like effective masses on ordered surfaces, and the effective masses increased with disorder within the thin film. Electron lifetimes were correlated with film growth modes, such that the lifetimes of electrons excited into systems created by layer-by-layer, amorphous film growth increased by orders of magnitude by only a few monolayers from the surface. Conversely, the decay dynamics of electrons in Stranski-Krastanov systems were limited by interaction with the exposed wetting layer, which limited the barrier to decay back into the metal.Oligothiophenes including monothiophene, quaterthiophene, and sexithiophene were deposited on Ag(111), and their electronic energy levels and effective masses were studied as a function of oligothiophene length. The energy gap between HOMO and LUMO decreased with increasing chain length, but effective mass was found to depend on domains from high- or low-temperature growth conditions rather than chain length. In addition, the geometry of the molecule on the surface, e.g., tilted or planar, substantially affected the electronic structure.
Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning.

Science.gov (United States)

Schlesinger, R; Bianchi, F; Blumstengel, S; Christodoulou, C; Ovsyannikov, R; Kobin, B; Moudgil, K; Barlow, S; Hecht, S; Marder, S R; Henneberger, F; Koch, N

2015-04-15

The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach.
Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning

Science.gov (United States)

Schlesinger, R.; Bianchi, F.; Blumstengel, S.; Christodoulou, C.; Ovsyannikov, R.; Kobin, B.; Moudgil, K.; Barlow, S.; Hecht, S.; Marder, S.R.; Henneberger, F.; Koch, N.

2015-01-01

The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach. PMID:25872919
Energy Levels and Spectral Lines of Li Atoms in White Dwarf Strength Magnetic Fields

Science.gov (United States)

Zhao, L. B.

2018-04-01

A theoretical approach based on B-splines has been developed to calculate atomic structures and discrete spectra of Li atoms in a strong magnetic field typical of magnetic white dwarf stars. Energy levels are presented for 20 electronic states with the symmetries 20+, 20‑, 2(‑1)+, 2(‑1)‑, and 2(‑2)+. The magnetic field strengths involved range from 0 to 2350 MG. The wavelengths and oscillator strengths for the electric dipole transitions relevant to these magnetized atomic states are reported. The current results are compared to the limited theoretical data in the literature. A good agreement has been found for the lower energy levels, but a significant discrepancy is clearly visible for the higher energy levels. The existing discrepancies of the wavelengths and oscillator strengths are also discussed. Our investigation shows that the spectrum data of magnetized Li atoms previously published are obviously far from meeting requirements of analyzing discrete atomic spectra of magnetic white dwarfs with lithium atmospheres.
Low energy electron irradiation induced deep level defects in 6H-SiC: The implication for the microstructure of the deep levels E1/E2

International Nuclear Information System (INIS)

Chen, X.D.; Fung, S.; Beling, C.D.; Lui, M.K.; Ling, C.C.; Yang, C.L.; Ge, W.K.; Wang, J.N.; Gong, M.

2004-01-01

N-type 6H-SiC samples irradiated with electrons having energies of E e =0.2, 0.3, 0.5, and 1.7 were studied by deep level transient technique. No deep level was detected at below 0.2 MeV irradiation energy while for E e ≥0.3 MeV, deep levels ED1, E 1 /E 2 , and E i appeared. By considering the minimum energy required to displace the C atom or the Si atom in the SiC lattice, it is concluded that generation of the deep levels E 1 /E 2 , as well as ED1 and E i , involves the displacement of the C atom in the SiC lattice
Optimum energy levels and offsets for organic donor/acceptor binary photovoltaic materials and solar cells

International Nuclear Information System (INIS)

Sun, S.-S.

2005-01-01

Optimum frontier orbital energy levels and offsets of an organic donor/acceptor binary type photovoltaic material have been analyzed using classic Marcus electron transfer theory in order to achieve the most efficient photo induced charge separation. This study reveals that, an exciton quenching parameter (EQP) yields one optimum donor/acceptor frontier orbital energy offset that equals the sum of the exciton binding energy and the charge separation reorganization energy, where the photo generated excitons are converted into charges most efficiently. A recombination quenching parameter (RQP) yields a second optimum donor/acceptor energy offset where the ratio of charge separation rate constant over charge recombination rate constant becomes largest. It is desirable that the maximum RQP is coincidence or close to the maximum EQP. A third energy offset is also identified where charge recombination becomes most severe. It is desirable that the most severe charge recombination offset is far away from maximum EQP offset. These findings are very critical for evaluating and fine tuning frontier orbital energy levels of a donor/acceptor pair in order to realize high efficiency organic photovoltaic materials
Optoelectronic properties of four azobenzene-based iminopyridine ligands for photovoltaic application

Directory of Open Access Journals (Sweden)

Aziz El alamy

2017-11-01

Full Text Available Because of organic Ï-conjugated materialsâ optoelectronic properties and potential applications in a wide range of electronic and optoelectronic devices, such as organic solar cells, these materials, including both polymers and oligomers, have been widely studied in recent years. This work reposts a theoretical study using the DFT method on four azobenzene-based iminopyridines. The theoretical ground-state geometry, electronic structure and optoelectronic parameters (highest occupied molecular orbital (HOMO, lowest unoccupied molecular orbital (LUMO energy levels, open-circuit voltage (Voc and oscillator strengths (O.S of the studied molecules were obtained using the density functional theory (DFT and time-dependent (TDDFT approaches. The effects of the structure length and substituents on the geometric and optoelectronic properties of these materials are discussed to investigate the relationship between the molecular structure and the optoelectronic properties. The results of this study are consistent with the experimental ones and suggest that these materials as good candidates for use in photovoltaic devices. Keywords: Ï-conjugated materials, azobenzene, optoelectronic properties, DFT calculations, HOMO-LUMO gap
Continuum corrections to the level density and its dependence on excitation energy, n-p asymmetry, and deformation

International Nuclear Information System (INIS)

Charity, R.J.; Sobotka, L.G.

2005-01-01

In the independent-particle model, the nuclear level density is determined from the neutron and proton single-particle level densities. The single-particle level density for the positive-energy continuum levels is important at high excitation energies for stable nuclei and at all excitation energies for nuclei near the drip lines. This single-particle level density is subdivided into compound-nucleus and gas components. Two methods are considered for this subdivision: In the subtraction method, the single-particle level density is determined from the scattering phase shifts. In the Gamov method, only the narrow Gamov states or resonances are included. The level densities calculated with these two methods are similar; both can be approximated by the backshifted Fermi-gas expression with level-density parameters that are dependent on A, but with very little dependence on the neutron or proton richness of the nucleus. However, a small decrease in the level-density parameter is predicted for some nuclei very close to the drip lines. The largest difference between the calculations using the two methods is the deformation dependence of the level density. The Gamov method predicts a very strong peaking of the level density at sphericity for high excitation energies. This leads to a suppression of deformed configurations and, consequently, the fission rate predicted by the statistical model is reduced in the Gamov method
Simple Levelized Cost of Energy (LCOE) Calculator Documentation | Energy

Science.gov (United States)

;M, performance and fuel costs. Note that this doesn't include financing issues, discount issues ). This means that the LCOE is the minimum price at which energy must be sold for an energy project to the balance between debt-financing and equity-financing, and an assessment of the financial risk
Investigation of the energy levels of the gadolinium atom using resonance ionization mass spectrometry

International Nuclear Information System (INIS)

Kim, Jin Tae; Yi, Jong Hoon; Rhee, Yong Joo; Lee, Jong Min

2000-01-01

We have investigated the ionization processes, the energy values, and the strengths of ion signals by using a dye laser frequency in the ultra-violet range with one-color multi-photon ionization. Also, two color multi-photon ionization by using another near infrared photon has been done to investigate energy levels with odd-parity in the energy range of between 35500 cm -1 and 37700 cm -1
Energy levels and transition probabilities for Fe XXV ions

Energy Technology Data Exchange (ETDEWEB)

Norrington, P.H.; Kingston, A.E.; Boone, A.W. [Department of Applied Maths and Theoretical Physics, Queen' s University, Belfast BT7 1NN (United Kingdom)

2000-05-14

The energy levels of the 1s{sup 2}, 1s2l and 1s3l states of helium-like iron Fe XXV have been calculated using two sets of configuration-interaction wavefunctions. One set of wavefunctions was generated using the fully relativistic GRASP code and the other was obtained using CIV3, in which relativistic effects are introduced using the Breit-Pauli approximation. For transitions from the ground state to the n=2 and 3 states and for transitions between the n=2 and 3 states, the calculated excitation energies obtained by these two independent methods are in very good agreement and there is good agreement between these results and recent theoretical and experimental results. However, there is considerable disagreement between the various excitation energies for the transitions among the n=2 and also among the n=3 states. The two sets of wavefunctions are also used to calculate the E1, E2, M1 and M2 transition probabilities between all of the 1s{sup 2}, 1s2l and 1s3l states of helium-like iron Fe XXV. The results from the two calculations are found to be similar and to compare very well with other recent results for {delta}n=1 or 2 transitions. For {delta}n=0 transitions the agreement is much less satisfactory; this is mainly due to differences in the excitation energies. (author)
Electrically controlled crossing of energy levels in quantum dots in two-dimensional topological insulators

Energy Technology Data Exchange (ETDEWEB)

Sukhanov, Aleksei A.

2017-05-15

We study the energy spectra of bound states in quantum dots (QDs) formed by an electrostatic potential in two-dimensional topological insulator (TI) and their transformation with changes in QD depth and radius. It is found that, unlike a trivial insulator, the energy difference between the levels of the ground state and first excited state can decrease with decreasing the radius and increasing the depth of the QD so that these levels intersect under some critical condition. The crossing of the levels results in unusual features of optical properties caused by intraceneter electron transitions. In particular, it leads to significant changes of light absorption due to electron transitions between such levels and to the transient electroluminescence induced by electrical tuning of QD and TI parameters. In the case of magnetic TIs, the polarization direction of the absorbed or emitted circularly polarized light is changed due to the level crossing.
Electrically controlled crossing of energy levels in quantum dots in two-dimensional topological insulators

Science.gov (United States)

Sukhanov, Aleksei A.

2017-05-01

We study the energy spectra of bound states in quantum dots (QDs) formed by an electrostatic potential in two-dimensional topological insulator (TI) and their transformation with changes in QD depth and radius. It is found that, unlike a trivial insulator, the energy difference between the levels of the ground state and first excited state can decrease with decreasing the radius and increasing the depth of the QD so that these levels intersect under some critical condition. The crossing of the levels results in unusual features of optical properties caused by intraceneter electron transitions. In particular, it leads to significant changes of light absorption due to electron transitions between such levels and to the transient electroluminescence induced by electrical tuning of QD and TI parameters. In the case of magnetic TIs, the polarization direction of the absorbed or emitted circularly polarized light is changed due to the level crossing.
Low-level waste research and development activities of the Department of Energy

International Nuclear Information System (INIS)

Barainca, M.J.

1986-01-01

This paper presents an overview of the technical activities of the Department of Energy's Defense and Nuclear Energy Low-Level Radioactive Waste Management Programs (LLWPs). Although each Program was established with a different purpose, the technologies developed and demonstrated by each are transferable for use in both the commercial and DOE sectors. This paper presents an overview of the technical activities being pursued through both the Defense and Nuclear Energy LLWP's. These technologies have been placed in the following categories; Criteria and Standards, Systems Analysis, Information and Technology Transfer, Waste Treatment and Wast Form, Improved Near Surface Disposal, Greater Confinement Disposal, Corrective Measures, and Monitoring

Cyanated diazatetracene diimides with ultrahigh electron affinity for n-channel field effect transistors

KAUST Repository

Ye, Qun

2013-03-15

Several diazatetracene diimides with high electron affinity (up to 4.66 eV!) were prepared and well characterized. The LUMO energy level of these electron-deficient molecules was found to be closely related to their material stability. Compound 7 with ultrahigh electron affinity suffered from reduction and hydrolysis in the presence of silica gel or water. The stable compounds 3 and 6 showed n-channel FET behavior with an average electron mobility of 0.002 and 0.005 cm2 V-1 s-1, respectively, using a solution processing method. © 2013 American Chemical Society.
An Imide-Based Pentacyclic Building Block for n-Type Organic Semiconductors

Energy Technology Data Exchange (ETDEWEB)

Wu, Fu-Peng [Soochow Univ., Suzhou (China). Inst. of Functional Nano & Soft Materials (FUNSOM); Un, Hio-Ieng [Peking Univ., Beijing (China). Beijing National Lab. for Molecular Sciences, Key Lab. of Bioorganic Chemistry and Molecular Engineering of Ministry of Education, Key Lab. of Polymer Chemistry and Physics of Ministry of Education, Center for Soft Matter Science and Engineering, College of Chemistry and Molecular Engineering; Li, Yongxi [Soochow Univ., Suzhou (China). Inst. of Functional Nano & Soft Materials (FUNSOM); Hu, Hailiang [Soochow Univ., Suzhou (China). Inst. of Functional Nano & Soft Materials (FUNSOM); Yuan, Yi [Soochow Univ., Suzhou (China). Inst. of Functional Nano & Soft Materials (FUNSOM); Yang, Bin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Xiao, Kai [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Chen, Wei [Argonne National Lab. (ANL), Lemont, IL (United States). Science Div.; Wang, Jie-Yu [Peking Univ., Beijing (China). Beijing National Lab. for Molecular Sciences, Key Lab. of Bioorganic Chemistry and Molecular Engineering of Ministry of Education, Key Lab. of Polymer Chemistry and Physics of Ministry of Education, Center for Soft Matter Science and Engineering, College of Chemistry and Molecular Engineering; Jiang, Zuo-Quan [Soochow Univ., Suzhou (China). Inst. of Functional Nano & Soft Materials (FUNSOM); Pei, Jian [Peking Univ., Beijing (China). Beijing National Lab. for Molecular Sciences, Key Lab. of Bioorganic Chemistry and Molecular Engineering of Ministry of Education, Key Lab. of Polymer Chemistry and Physics of Ministry of Education, Center for Soft Matter Science and Engineering, College of Chemistry and Molecular Engineering; Liao, Liang-Sheng [Soochow Univ., Suzhou (China). Inst. of Functional Nano & Soft Materials (FUNSOM)

2017-10-09

A new electron-deficient unit with fused 5-heterocyclic ring was developed by replacing a cyclopenta-1,3-diene from electron-rich donor indacenodithiophene (IDT) with cyclohepta- 4,6-diene-1,3-diimde unit. The imide bridging endows BBI with fixed planar configuration and both low the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbit (LUMO) energy levels. Organic field-effect transistors (OFETs) based on BBI polymers exhibit electron mobility up to 0.34 cm2 V-1 s-1, which indicates that the BBI is a promising ntype semiconductor for optoelectronics.
Spectrum and energy levels of six-times ionized yttrium (Y VII)

Science.gov (United States)

Reader, Joseph

2018-03-01

The spectrum of six-times ionized yttrium, Y VII, was photographed with a sliding-spark discharge on 10.7 m normal- and grazing-incidence spectrographs. The region of observation was 157-824 Å. The observations extend the known configurations 4s24p3, 4s4p4, 4p5, 4s24p25s, 4s24p26s to the nearly complete 4s24p24d configuration. Our results for 4s24p24d significantly revise results of Rahimullah et al (1978 Phys. Scr. 18 96); Ateqad et al (1984 J. Phys. B: At. Mol. Phys. 17 4617). A total of 168 lines and 56 energy levels are now known for this ion. The observed configurations were interpreted with Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. Transition probabilities for all classified lines were calculated with the fitted parameters.
Low energy level density and surface instabilities in heavy transition nuclei

International Nuclear Information System (INIS)

Wieclawik, W. de; Foucher, R.; Dionisio, J.S.; Vieu, C.; Hoglund, A.; Watzig, W.

1975-01-01

A statistical analysis of Au, Pt, Hg nuclear levels was performed with Ericson's method. The odd mass gold experimental number of levels distributions are compared to the theoretical distributions corresponding to vibrational (Alaga and Kisslinger-Sorensen) and rotational (Stephens, Meyer-ter-Vehn) models. The Alaga model gives the most complete description of 193 Au, 195 Au levels and fits the lowest part of Gilbert-Cameron high energy distributions (deduced from the statistical model and neutron capture data). The Ericson's method shows other interesting features of Pt and Hg isotopes (i.e. level density dependence on nuclear shape and pairing correlations, evidence for phase transitions). Consequently, this method is a useful tool for guiding experimental as well as theoretical investigations of transition nuclei [fr
Excitation energy of the lowest 2+ and 3- levels in 32Mg and 146Gd

International Nuclear Information System (INIS)

Barranco, M.; Lombard, R.J.

1978-06-01

The excitation energy of the lowest 2 + and 3 - levels are calculated for neutron rich Mg-isotopes as well as for N=82 isotones. The calculations are made by assuming quadrupole-quadrupole and octupole-octupole forces. The quasi-particles energies and occupation numbers are taken from the energy density method
Energy levels of mesic molecules ddμ and dt μ in a homogeneous magnetic field

International Nuclear Information System (INIS)

Choi Nam Chol.

1990-01-01

The energy levels of mesic molecules ddμ and dtμ in a homogeneous magnetic field 0-10 8 Gs have been calculated. Calculations are carried out in the adiabatic representation of three-body problem. It is shown that in really existing fields ( 5 Gs) the shifts of energy levels produce no considerable effect on the process of resonant production of mesic molecules. 13 refs.; 3 figs.; 2 tabs
Microwave energy for post-calcination treatment of high-level nuclear wastes

International Nuclear Information System (INIS)

Gombert, D.; Priebe, S.J.; Berreth, J.R.

1980-01-01

High-level radioactive wastes generated from nuclear fuel reprocessing require treatment for effective long-term storage. Heating by microwave energy is explored in processing of two possible waste forms: (1) drying of a pelleted form of calcined waste; and (2) vitrification of calcined waste. It is shown that residence times for these processes can be greatly reduced when using microwave energy rather than conventional heating sources, without affecting product properties. Compounds in the waste and in the glass frit additives couple very well with the 2.45 GHz microwave field so that no special microwave absorbers are necessary
Investigation of the energy levels of the gadolinium atom using resonance ionization mass spectrometry

CERN Document Server

Kim, J T; Rhee, Y J; Lee, J M

2000-01-01

We have investigated the ionization processes, the energy values, and the strengths of ion signals by using a dye laser frequency in the ultra-violet range with one-color multi-photon ionization. Also, two color multi-photon ionization by using another near infrared photon has been done to investigate energy levels with odd-parity in the energy range of between 35500 cm sup - sup 1 and 37700 cm sup - sup 1
Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

International Nuclear Information System (INIS)

Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

2017-01-01

This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band–lowest unoccupied molecular orbital band (HOMO–LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron–phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO–LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning , which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero ( T �
Work function and temperature dependence of electron tunneling through an N-type perylene diimide molecular junction with isocyanide surface linkers.

Science.gov (United States)

Smith, Christopher E; Xie, Zuoti; Bâldea, Ioan; Frisbie, C Daniel

2018-01-18

Conducting probe atomic force microscopy (CP-AFM) was employed to examine electron tunneling in self-assembled monolayer (SAM) junctions. A 2.3 nm long perylene tetracarboxylic acid diimide (PDI) acceptor molecule equipped with isocyanide linker groups was synthesized, adsorbed onto Ag, Au and Pt substrates, and the current-voltage (I-V) properties were measured by CP-AFM. The dependence of the low-bias resistance (R) on contact work function indicates that transport is LUMO-assisted ('n-type behavior'). A single-level tunneling model combined with transition voltage spectroscopy (TVS) was employed to analyze the experimental I-V curves and to extract the effective LUMO position ε l = E LUMO - E F and the effective electronic coupling (Γ) between the PDI redox core and the contacts. This analysis revealed a strong Fermi level (E F ) pinning effect in all the junctions, likely due to interface dipoles that significantly increased with increasing contact work function, as revealed by scanning Kelvin probe microscopy (SKPM). Furthermore, the temperature (T) dependence of R was found to be substantial. For Pt/Pt junctions, R varied more than two orders of magnitude in the range 248 K tunneling mechanism and allow independent determination of ε l , giving values compatible with estimates of ε l based on analysis of the full I-V data. Theoretical analysis revealed a general criterion to unambiguously rule out a two-step transport mechanism: namely, if measured resistance data exhibit a pronounced Arrhenius-type temperature dependence, a two-step electron transfer scenario should be excluded in cases where the activation energy depends on contact metallurgy. Overall, our results indicate (1) the generality of the Fermi level pinning phenomenon in molecular junctions, (2) the utility of employing the single level tunneling model for determining essential electronic structure parameters (ε l and Γ), and (3) the importance of changing the nature of the contacts to
Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

Science.gov (United States)

Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

2017-10-01

This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band-lowest unoccupied molecular orbital band (HOMO-LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron-phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO-LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning, which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero (T > 0). We
Energy levels and radiative transition rates for Ge XXXI, As XXXII, and Se XXXIII

Science.gov (United States)

Aggarwal, Sunny; Singh, J.; Jha, A. K. S.; Mohan, Man

2014-07-01

Fine-structure energies of the 67 levels belonging to the 1s2, 1s 2l, 1s3l, 1s4l, 1s5l, and 1s6l configurations of Ge XXXI, As XXXII, and Se XXXIII have been calculated using the General-Purpose Relativistic Atomic Structure Package. In addition, radiative rates, oscillator strengths, transition wavelengths, and line strengths have been calculated for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among these levels. Lifetimes are also presented for all excited levels of these three ions. We have compared our results with the results available in the literature and the accuracy of the data is assessed. We predict new energy levels, oscillator strengths, and transition probabilities where no other theoretical or experimental results are available, which will form the basis for future experimental work.
Vibrational excitation resulting from electron capture in LUMO of F2 ...

Indian Academy of Sciences (India)

of F2 and HCl – A treatment using the time-dependent wave ... using Fourier grid Hamiltonian method applied to potential energy (PE) curve of the neutral target. The result- ..... reason for splitting of the wave packet is unknown to us.
Energy levels and electron g-factor of spherical quantum dots with Rashba spin-orbit interaction

International Nuclear Information System (INIS)

Vaseghi, B.; Rezaei, G.; Malian, M.

2011-01-01

We have studied simultaneous effects of Rashba spin-orbit interaction and external electric and magnetic fields on the subbands energy levels and electron g-factor of spherical quantum dots. It is shown that energy eigenvalues strongly depend on the combined effects of external electric and magnetic fields and spin-orbit interaction strength. The more the spin-orbit interaction strength increase, the more the energy eigenvalues increase. Also, we found that the electron g-factor sensitively differers from the bulk value due to the confinement effects. Furthermore, external fields and spin-orbit interaction have a great influence on this important quantity. -- Highlights: → Energy of spherical quantum dots depends on the spin-orbit interaction strength in external electric and magnetic fields. → Spin-orbit interaction shifts the energy levels. → Electron g-factor differs from the bulk value in spherical quantum dots due to the confinement effects. → Electron g-factor strongly depends on the spin-orbit interaction strength in external electric and magnetic fields.
Electric field dependent photocurrent generation in a thin-film organic photovoltaic device with a [70]fullerene-benzodifuranone dyad.

Science.gov (United States)

Ulmann, Pirmin A; Tanaka, Hideyuki; Matsuo, Yutaka; Xiao, Zuo; Soga, Iwao; Nakamura, Eiichi

2011-12-21

A [70]fullerene-benzodifuranone acceptor dyad synthesized by a Ag⁺-mediated coupling reaction was used to construct a thin-film organic solar cell. The fullerene and the benzodifuranone dye in the dyad have close-lying LUMO levels in the range of 3.7-3.9 eV, so that energy transfer from the dye to the fullerene can take place. A p-n heterojunction photovoltaic device consisting of a tetrabenzoporphyrin and a [70]fullerene-benzodifuranone dyad showed a weak but discernible contribution from light absorption of the dyad to the photocurrent under both a positive and a negative effective bias. These results indicate that the benzodifuranone moiety attached to the acceptor contributes to light-harvesting by energy transfer.
Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Science.gov (United States)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.
Electronic Structure of C60/Zinc Phthalocyanine/V2O5 Interfaces Studied Using Photoemission Spectroscopy for Organic Photovoltaic Applications

Directory of Open Access Journals (Sweden)

Chang Jin Lim

2018-02-01

Full Text Available The interfacial electronic structures of a bilayer of fullerene (C60 and zinc phthalocyanine (ZnPc grown on vanadium pentoxide (V2O5 thin films deposited using radio frequency sputtering under various conditions were studied using X-ray and ultraviolet photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO level of the ZnPc layer and the lowest unoccupied molecular orbital (LUMO level of the C60 layer was determined and compared with that grown on an indium tin oxide (ITO substrate. The energy difference of a heterojunction on all V2O5 was found to be 1.3~1.4 eV, while that on ITO was 1.1 eV. This difference could be due to the higher binding energy of the HOMO of ZnPc on V2O5 than that on ITO regardless of work functions of the substrates. We also determined the complete energy level diagrams of C60/ZnPc on V2O5 and ITO.
Strong ligand field effects of blue phosphorescent Ir(III) complexes with phenylpyrazole and phosphines.

Science.gov (United States)

Park, Se Won; Ham, Ho Wan; Kim, Young Sik

2012-04-01

In the paper, we describe new Ir complexes for achieving efficient blue phosphorescence. New blue-emitting mixed-ligand Ir complexes comprising one cyclometalating, two phosphines trans to each other such as Ir(dppz)(PPh3)2(H)(L) (Ll= Cl, NCMe+, CN), [dppz = 3,5-Diphenylpyrazole] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. To gain insight into the factors responsible for the emission color change and the variation of luminescence efficiency, we investigate the electron-withdrawing capabilities of ancillary ligands using DFT and TD-DFT calculations on the ground and excited states of the complexes. To achieve deep blue emission and increase the emission efficiency, (1) we substitute the phenyl group on the 3-position of the pyrazole ring that lowers the triplet energy enough that the quenching channel is not thermally accessible and (2) change the ancillary ligands coordinated to iridium atom to phosphine and cyano groups known as very strong field ligands. Their inclusion in the coordination sphere can increase the HOMO-LUMO gap to achieve the hypsochromic shift in emission color and lower the HOMO and LUMO energy level, which causes a large d-orbital energy splitting and avoids the quenching effect to improve the luminescence efficiency. The maximum emission spectra of Ir(dppz)(PPh3)2(H)(CI) and Ir(dppz)(PPh3)2(H)(CN) were in the ranges of 439, 432 nm, respectively.
Linear, branched and network polysilanes with thienyl/furyl ...

Indian Academy of Sciences (India)

LUMO band gap energies, these .... (38.0 mmol) was added drop-wise into the sodium ... the isolation of polysilanes with substantial increase in .... spectra. This optical phenomenon is attributed to the formation of Ag nanoclusters in conjunction.
In I isoelectronic sequence: wavelengths and energy levels for Xe VI through La IX

International Nuclear Information System (INIS)

Kaufman, V.; Sugar, J.

1987-01-01

Spectra of Xe, Cs, Ba, and La produced with a high-voltage spark discharge were observed photographically with the National Bureau of Standards 10.7-m normal- and grazing-incidence spectrographs. Identified lines of the In I isoelectronic sequence were used to determine the energy levels of the 5s 2 5p, 5s5p 2 , 5s 2 5d, and 5s 2 6s configurations. Their interactions with unobserved configurations that include a 4f electron are discussed. Fitted values of the radial energy integrals were determined from the known levels

Prospective Physics Teachers' Level of Understanding Energy, Power and Force Concepts

Science.gov (United States)

Saglam-Arslan, Aysegul; Kurnaz, Mehmet Altan

2009-01-01

The aim of this study is to determine prospective physics teachers' level of understanding of the concepts of energy and the related concepts of force and power. The study was carried out with the participation of 56 physics education department students at a university in Karadeniz region. All participants had previously taken an introductory…
100% energy supply coverage with renewable energy. Requirements for its implementation at the global, national and municipal level

International Nuclear Information System (INIS)

Rogall, Holger

2014-01-01

This book presents itself as a systematic, easily understandable introduction into the requirements for an energy supply based 100% on renewable energy. Its main focus is on the strategic paths that must be followed for this purpose in the realms of business, technology and governmental policy. It highlights the opportunities and impediments on the way, analysing in the process the roles of political, economic and civil society players from the global down to the municipal level. Starting out from the present state of discussion on the German energy transition it investigates the strengths and weak points of efficiency technologies and renewable energies available today and elaborates a strategic path for developing the necessary infrastructure. In awareness of the fact that 100% coverage will not come about from market mechanisms alone it explores the ecological crash barriers that need to be set up in addition. This is followed by chapters on the roles, interests and means of those players who can exert influence on the framing of the relevant political and legal instruments as well as their means of pursuing their interests. The book thus contributes to clarifying the possibilities of and impediments to achieving an energy supply system based 100% on renewable energy.
Bounding the HL-index of a graph: a majorization approach.

Science.gov (United States)

Clemente, Gian Paolo; Cornaro, Alessandra

2016-01-01

In mathematical chemistry, the median eigenvalues of the adjacency matrix of a molecular graph are strictly related to orbital energies and molecular orbitals. In this regard, the difference between the occupied orbital of highest energy (HOMO) and the unoccupied orbital of lowest energy (LUMO) has been investigated (see Fowler and Pisansky in Acta Chim. Slov. 57:513-517, 2010). Motivated by the HOMO-LUMO separation problem, Jaklič et al. in (Ars Math. Contemp. 5:99-115, 2012) proposed the notion of HL -index that measures how large in absolute value are the median eigenvalues of the adjacency matrix. Several bounds for this index have been provided in the literature. The aim of the paper is to derive alternative inequalities to bound the HL -index. By applying majorization techniques and making use of some known relations, we derive new and sharper upper bounds for this index. Analytical and numerical results show the performance of these bounds on different classes of graphs.
Influence of Protein and Energy Level in Finishing Diets for Feedlot Hair Lambs: Growth Performance, Dietary Energetics and Carcass Characteristics

Directory of Open Access Journals (Sweden)

F. G. Ríos-Rincón

2014-01-01

Full Text Available Forty-eight Pelibuey×Katahdin male intact lambs (23.87±2.84 kg were used in an 84-d feeding trial, with six pens per treatment in a 2×2 factorial design arrangement. The aim of the study was to evaluate the interaction of two dietary energy levels (3.05 and 2.83 Mcal/kg ME and two dietary protein levels (17.5% and 14.5% on growth performance, dietary energetics and carcass traits. The dietary treatments used were: i High protein-high energy (HP-HE; ii High protein-low energy (HP-LE; iii Low protein-high energy (LP-HE, and iv Low protein-low energy (LP-LE. With a high-energy level, dry matter intake (DMI values were 6.1% lower in the low-protein diets, while with low-energy, the DMI values did not differ between the dietary protein levels. Energy levels did not influence the final weight and average daily gain (ADG, but resulted in lower DMI values and higher gain efficiencies. No effects of protein level were detected on growth performance. The observed dietary net energy (NE ratio and observed DMI were closer than expected in all treatments and were not affected by the different treatments. There was an interaction (p2.80 Mcal/kg ME. Providing a level of protein above 14.5% does not improves growth-performance, dietary energetics or carcass dressing percentage.
Limits to prediction of energy balance from milk composition measures at individual cow level

DEFF Research Database (Denmark)

Løvendahl, P; Ridder, C; Friggens, N C

2010-01-01

at each milking. Three breeds (Danish Red, Holstein-Friesian, and Jersey) of cows (299 cows, 623 lactations) in parities 1 to 4 were used. Milk data were smoothed using a rolling local regression. Energy balance based on milk composition was calculated using a partial least squares (PLS) model based......Frequently updated energy balance (EB) estimates for individual cows are especially useful for dairy herd management, and individual-level estimates form the basis for group-level EB estimates. The accuracy of EB estimates determines the value of this information for management decision support....... This study aimed to assess EB accuracy through ANOVA components and by comparing EB estimates based either on milk composition (EBalMilk) or on body condition score (BCS) and body weight (BW) (EBalBody). Energy balance based on milk composition was evaluated using data in which milk composition was measured...
Effect of increasing levels of apparent metabolizable energy on laying hens in barn system.

Science.gov (United States)

Kang, Hwan Ku; Park, Seong Bok; Jeon, Jin Joo; Kim, Hyun Soo; Park, Ki Tae; Kim, Sang Ho; Hong, Eui Chul; Kim, Chan Ho

2018-04-12

This experiment was to investigate the effect of increasing levels of apparent metabolizable energy (AMEn) on the laying performance, egg quality, blood parameter, blood biochemistry, intestinal morphology, and apparent total tract digestibility (ATTD) of energy and nutrients in diets fed to laying hens. A total of three-hundred twenty 33-week-old Hy-Line Brown laying hens (Gallus domesticus) were evenly assigned to four experimental diets of 2,750, 2,850, 2,950, and 3,050 kcal AMEn/kg in floor with deep litter of rice hulls. There were four replicates of each treatment, each consisting of 20 birds in a pen. AMEn intake was increased (linear, p Feed intake and feed conversion ratio were improved (linear, p hen-day egg production tended to be increased as increasing level of AMEn in diets increased. During the experiment, leukocyte concentration and blood biochemistry (total cholesterol, triglyceride, glucose, total protein, calcium, asparate aminotransferase (AST), and alanine transferase (ALT) were not influenced by increasing level of AMEn in diets. Gross energy and ether extract were increased (linear, p hens fed high AMEn diet (i.e., 3,050 kcal/kg in the current experiment) tended to overconsume energy with a positive effect on feed intake, feed conversion ratio, nutrient digestibility, and intestinal morphology but not in egg production and egg mass.
Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.

Science.gov (United States)

Muthu, S; Ramachandran, G

2014-01-01

The Fourier transform infrared (FT-IR) and FT-Raman of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine (1RNPDA) were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1) respectively. A complete assignment and analysis of the fundamental vibrational modes of the molecule were carried out. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using HF method by employing 6-31G(d,p) basis set and DFT(B3LYP) method by employing 6-31G(d,p) basis set. The vibrational studies were interpreted in terms of Potential Energy Distribution (PED). The complete vibrational frequency assignments were made by Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first order hyper polarizability (β0) of this molecular system and related properties (α, μ, and Δα) are calculated using B3LYP/6-31G(d,p) method based on the finite-field approach. The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 1RNPDA is reported. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using the GIAO method confirms with the experimental values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. UV-vis spectrum of the compound was recorded and electronic properties such as excitation energies, oscillator strength and wavelength were performed by TD-DFT/B3LYP using 6-31G(d,p) basis set. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The observed and calculated wave numbers are formed to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra. Copyright © 2013 Elsevier B.V. All rights reserved.
Delayed Dopamine Signaling of Energy Level Builds Appetitive Long-Term Memory in Drosophila

Directory of Open Access Journals (Sweden)

Pierre-Yves Musso

2015-02-01

Full Text Available Sensory cues relevant to a food source, such as odors, can be associated with post-ingestion signals related either to food energetic value or toxicity. Despite numerous behavioral studies, a global understanding of the mechanisms underlying these long delay associations remains out of reach. Here, we demonstrate in Drosophila that the long-term association between an odor and a nutritious sugar depends on delayed post-ingestion signaling of energy level. We show at the neural circuit level that the activity of two pairs of dopaminergic neurons is necessary and sufficient to signal energy level to the olfactory memory center. Accordingly, we have identified in these dopaminergic neurons a delayed calcium trace that correlates with appetitive long-term memory formation. Altogether, these findings demonstrate that the Drosophila brain remembers food quality through a two-step mechanism that consists of the integration of olfactory and gustatory sensory information and then post-ingestion energetic value.
Delayed dopamine signaling of energy level builds appetitive long-term memory in Drosophila.

Science.gov (United States)

Musso, Pierre-Yves; Tchenio, Paul; Preat, Thomas

2015-02-24

Sensory cues relevant to a food source, such as odors, can be associated with post-ingestion signals related either to food energetic value or toxicity. Despite numerous behavioral studies, a global understanding of the mechanisms underlying these long delay associations remains out of reach. Here, we demonstrate in Drosophila that the long-term association between an odor and a nutritious sugar depends on delayed post-ingestion signaling of energy level. We show at the neural circuit level that the activity of two pairs of dopaminergic neurons is necessary and sufficient to signal energy level to the olfactory memory center. Accordingly, we have identified in these dopaminergic neurons a delayed calcium trace that correlates with appetitive long-term memory formation. Altogether, these findings demonstrate that the Drosophila brain remembers food quality through a two-step mechanism that consists of the integration of olfactory and gustatory sensory information and then post-ingestion energetic value. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.
The effect of fibre amount, energy level and viscosity of beverages containing oat fibre supplement on perceived satiety

DEFF Research Database (Denmark)

Lyly, Marika; Ohls, Nora; Lähteenmäki, Liisa

2010-01-01

at different dietary fibre (DF) concentrations, energy levels and viscosity levels. Design: A total of 29 healthy volunteers, age 1939, mean BMI 23.2 kg/m2 participated in this study. Measurement of subjective perceptions (satiety, fullness, hunger, desire to eat something/the sample food and thirst......) was performed during a 180-min period after ingestion of the sample. There were altogether six samples: two beverages without fibre at energy levels 700 and 1,400 kJ; two beverages containing 5 or 10 g oat DF (2.5 and 5 g oat b-glucan, respectively) at energy level 700 kJ, one beverage containing 10 g oat DF/1......,400 kJ and one beverage containing 10 g enzymatically treated oat DF with low viscosity at energy level 700 kJ. Each beverage portion weighted 300 g. The order of the samples was randomised for each subject and evaluated during six separate days. The results are reported in three sets of samples: 'fibre...
Capacity Payments in Restructured Markets under Low and High Penetration Levels of Renewable Energy

Energy Technology Data Exchange (ETDEWEB)

Thomas Jenkin, Philipp Beiter, and Robert Margolis

2016-02-01

Growing levels of variable renewable energy resources arguably create new challenges for capacity market designs, because variable renewable energy suppresses wholesale energy prices while providing relatively little capacity. This effect becomes more pronounced the higher the variable renewable energy penetration in a market. The purpose of this report is threefold. First, we provide a brief outline of the purpose and design of various capacity markets using administratively determined capacity demand curves. Second, we discuss some of the main challenges raised in existing literature and a set of interviews that we conducted with market participants, regulators, and observers. Third, we consider some of the challenges to capacity markets that arise with higher variable renewable energy penetration.
Effects of energy and protein levels on growth and nutrient utilization ...

African Journals Online (AJOL)

Effects of energy and protein levels on growth and nutrient utilization of weaned rabbits. ML Egbo, TA Adegbola, EO Oyawoye, MM Abubakar. Abstract. No Abstract. Animal Production Research Advances Vol. 3 (4) 2007: pp. 306-310. http://dx.doi.org/10.4314/apra.v3i4.36411 · AJOL African Journals Online. HOW TO USE ...
Energy-level splitting of multicharged ions due to interaction with own radiation field

International Nuclear Information System (INIS)

Gajnutdinov, R.Kh.; Kalashnikov, K.K.

1991-01-01

The overlapping of the energy levels of He-like uranium states with identical principal quantum numbers is investigated. Results are presented of a numerical calculation of the states produced as a result of mixing of the 2s 1/2 8p 1/2 and 2p 1/2 8p 1/2 states and of the respective spectral lines. It is shown that the interaction between the ion and its own radiation field splits each of the overlapping energy levels into several sublevels. The sublevels are isolated from each to other such an extent that interference effects become insignificant. The shapes of the spectral lines differ pronouncedly from the Lorentz shape and many of the line are anomaously narrow
Fine-structure energy levels, oscillator strengths and transition probabilities in Ni XVI

International Nuclear Information System (INIS)

Deb, N.C.; Msezane, A.Z.

2001-01-01

Fine-structure energy levels relative to the ground state, oscillator strengths and transition probabilities for transitions among the lowest 40 fine-structure levels belonging to the configurations 3s 2 3p, 3s3p 2 , 3s 2 3d, 3p 3 and 3s3p3d of Ni XVI are calculated using a large scale CI in program CIV3 of Hibbert. Relativistic effects are included through the Breit-Pauli approximation via spin-orbit, spin-other-orbit, spin-spin, Darwin and mass correction terms. The existing discrepancies between the calculated and measured values for many of the relative energy positions are resolved in the present calculation which yields excellent agreement with measurement. Also, many of our oscillator strengths for allowed and intercombination transitions are in very good agreement with the recommended data by the National Institute of Standard and Technology (NIST). (orig.)
Phenanthridine-Containing Pincer-like Amido Complexes of Nickel, Palladium, and Platinum.

Science.gov (United States)

Mandapati, Pavan; Giesbrecht, Patrick K; Davis, Rebecca L; Herbert, David E

2017-03-20

Proligands based on bis(8-quinolinyl)amine (L1) were prepared containing one (L2) and two (L3) benzo-fused N-heterocyclic phenanthridinyl (3,4-benzoquinolinyl) units. Taken as a series, L1-L3 provides a ligand template for exploring systematic π-extension in the context of tridentate pincer-like amido complexes of group 10 metals (1-M, 2-M, and 3-M; M = Ni, Pd, Pt). Inclusion of phenanthridinyl units was enabled by development of a cross-coupling/condensation route to 6-unsubstituted, 4-substituted phenanthridines (4-Br, 4-NO 2 , 4-NH 2 ) suitable for elaboration into the target ligand frameworks. Complexes 1-M, 2-M, and 3-M are redox-active; electrochemistry and UV-vis absorption spectroscopy were used to investigate the impact of π-extension on the electronic properties of the metal complexes. Unlike what is typically observed for benzannulated ligand-metal complexes, extending the π-system in metal complexes 1-M to 2-M to 3-M led to only a moderate red shift in the relative highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap as estimated by electrochemistry and similarly subtle changes to the onset of the lowest-energy absorption observed by UV-vis spectroscopy. Time-dependent density functional theory calculations revealed that benzannulation significantly impacts the atomic contributions to the LUMO and LUMO+1 orbitals, altering the orbital contributions to the lowest-energy transition but leaving the energy of this transition essentially unchanged.
Functionalization of [60] fullerene with butadienes: A DFT study

Energy Technology Data Exchange (ETDEWEB)

Beheshtian, Javad [Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran (Iran, Islamic Republic of); Peyghan, Ali Ahmadi, E-mail: ahmadi.iau@gmail.com [Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran (Iran, Islamic Republic of); Bagheri, Zargham [Physics group, Science department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran (Iran, Islamic Republic of)

2012-09-01

Highlights: Black-Right-Pointing-Pointer Reaction of C{sub 60} with 2,3-dimethylbutadiene (DMB) is theoretically investigated. Black-Right-Pointing-Pointer The HOMO of DMB interacts with the LUMO of C{sub 60} via a Diels Alder reaction. Black-Right-Pointing-Pointer Work function of C{sub 60} is decreased by increasing the number of DMB molecules. Black-Right-Pointing-Pointer The reaction may facilitate the field electron emission from C{sub 60} surface. - Abstract: We have performed a density functional study on the reaction of C{sub 60} fullerene with one to six 2,3-dimethylbutadiene (DMB) molecule(s) which has previously been investigated by experimental researchers. Based on the obtained results, it has been found that (1) the reaction is regioselective, so that the DMB molecule prefers to be adsorbed atop a C-C bond which is shared between two hexagonal rings of C{sub 60} (in good agreement with the experimental results) with reaction energy of -0.98 eV; (2) the HOMO of DMB interacts with the LUMO of C{sub 60} via a Diels Alder reaction; (3) the energy of reaction and work function of C{sub 60} are decreased by increasing the number of adsorbed DMB molecules; (4) the HOMO-LUMO energy gap of C{sub 60} is slightly changed upon the reaction; (5) the reaction reduces the potential barrier of the field electron emission of C{sub 60} surface.
Fluctuation properties of nuclear energy levels and widths: comparison of theory with experiment

International Nuclear Information System (INIS)

Bohigas, O.; Haq, R.U.; Pandey, A.

1982-09-01

We analyze the fluctuation properties of nuclear energy levels and widths with new spectrally averaged measures. A remarkably close agreement between the predictions of random-matrix theories and experiment is found
Effect of energy level sequences and neutron–proton interaction on α-particle preformation probability

International Nuclear Information System (INIS)

Ismail, M.; Adel, A.

2013-01-01

A realistic density-dependent nucleon–nucleon (NN) interaction with finite-range exchange part which produces the nuclear matter saturation curve and the energy dependence of the nucleon–nucleus optical model potential is used to calculate the preformation probability, S α , of α-decay from different isotones with neutron numbers N=124,126,128,130 and 132. We studied the variation of S α with the proton number, Z, for each isotone and found the effect of neutron and proton energy levels of parent nuclei on the behavior of the α-particle preformation probability. We found that S α increases regularly with the proton number when the proton pair in α-particle is emitted from the same level and the neutron level sequence is not changed during the Z-variation. In this case the neutron–proton (n–p) interaction of the two levels, contributing to emission process, is too small. On the contrary, if the proton or neutron level sequence is changed during the emission process, S α behaves irregularly, the irregular behavior increases if both proton and neutron levels are changed. This behavior is accompanied by change or rapid increase in the strength of n–p interaction
Synthesis, biological evaluation and molecular modeling investigation of some new Benzimidazole analogs as antiviral agents

International Nuclear Information System (INIS)

Goda, Fatma E.; Tantawy, Atif S.; Abou-Zeid, Laila A.; Badr, Sahar M.; Selim, Khalid B.

2008-01-01

A set heterocyclic benzimidazole derivatives bearing 1, 3, 5-triazine group with different substituents at C-2 and C-5 of the benzimidazole ring have been synthesized and evaluated for their antiviral activities against HASV-1. The structures of these compounds have been established by analytical data, IR spectra, H NMR and mass spectra. Compounds 8a and 8b proved to be the most active antiherpetic agents in this study, at EC 50% concentrations of 2.9. 3.4 mg/ml, respectively. Computational evaluation of the quantum chemical descriptors such as hydrphobicity (log P), HOMO-LUMO and the gap energy were calculated and correlated with the antiviral activity. The tested compounds showed proper degree of hydrophobicity ( 5). The HOMO-LUMO gap energy values of the tested compounds are comparable with the observed values for the antiviral drug Acyclovir. (author)
Blinking fluorescence of single donor-acceptor pairs: important role of "dark'' states in resonance energy transfer via singlet levels.

Science.gov (United States)

Osad'ko, I S; Shchukina, A L

2012-06-01

The influence of triplet levels on Förster resonance energy transfer via singlet levels in donor-acceptor (D-A) pairs is studied. Four types of D-A pair are considered: (i) two-level donor and two-level acceptor, (ii) three-level donor and two-level acceptor, (iii) two-level donor and three-level acceptor, and (iv) three-level donor and three-level acceptor. If singlet-triplet transitions in a three-level acceptor molecule are ineffective, the energy transfer efficiency E=I_{A}/(I_{A}+I_{D}), where I_{D} and I_{A} are the average intensities of donor and acceptor fluorescence, can be described by the simple theoretical equation E(F)=FT_{D}/(1+FT_{D}). Here F is the rate of energy transfer, and T_{D} is the donor fluorescence lifetime. In accordance with the last equation, 100% of the donor electronic energy can be transferred to an acceptor molecule at FT_{D}≫1. However, if singlet-triplet transitions in a three-level acceptor molecule are effective, the energy transfer efficiency is described by another theoretical equation, E(F)=F[over ¯](F)T_{D}/[1+F[over ¯](F)T_{D}]. Here F[over ¯](F) is a function of F depending on singlet-triplet transitions in both donor and acceptor molecules. Expressions for the functions F[over ¯](F) are derived. In this case the energy transfer efficiency will be far from 100% even at FT_{D}≫1. The character of the intensity fluctuations of donor and acceptor fluorescence indicates which of the two equations for E(F) should be used to find the value of the rate F. Therefore, random time instants of photon emission in both donor and acceptor fluorescence are calculated by the Monte Carlo method for all four types of D-A pair. Theoretical expressions for start-stop correlators (waiting time distributions) in donor and acceptor fluorescence are derived. The probabilities w_{N}^{D}(t) and w_{N}^{A}(t) of finding N photons of donor and acceptor fluorescence in the time interval t are calculated for various values of the energy

Food Energy Availability from Agriculture at the Farm-Level in Southeastern Nigeria: Level, Composition and Determinants

Directory of Open Access Journals (Sweden)

Sanzidur Rahman

2018-05-01

Full Text Available Among the four pillars of ‘food security’ (i.e., ‘food availability’, ‘food accessibility’, ‘food stability’ and ‘food utilization’, ‘food availability (FA’ underpins the core concept because at the micro-level it is strongly related to the overall availability of food, which is determined by domestic food production, food imports and food aid. This paper examines the level of food energy availability (FEA at the farm level, relationships between farm size and FEA and the determinants of FEA based on a survey of 400 households from Ebonyi and Anambra States of Southeastern Nigeria. FEA in this study refers to Partial Food Energy Availability (PFEA because it excludes procurement of food from other sources, e.g., purchase from the market, borrow/exchange from others and/or receiving as food aid. Results show that the sample is dominated by small–scale farmers (81% of the total sample owning land <1.00 ha. The average farm size is small (1.27 ha. Farmers grow multiple food crops. Sixty-eight percent of the farmers produced at least two food crops. Average PFEA is estimated at 4492.78 kcals/capita/day produced from one ha of land area. Approximately 30.92% of the total food produced is set aside for home consumption. Among the food crops, 40.70% of cassava output is set aside for home consumption while most of yam and rice are mainly destined for the market. Inverse farm size–PFEA relationship exists amongst the sampled farmers. The regression results reveal that subsistence pressure, profit motive and share of yam in total output significantly reduces PFEA whereas an increase in the share of cassava in total output significantly increases PFEA. A one percent increase in the share of cassava output will increase PFEA by 0.14%. A one percent increase in subsistence pressure will reduce PFEA by 0.98%. Farmers identified a lack of agricultural extension agents, farm inputs and basic infrastructures as the main constraints
Notions of energy at the secondary school level: introducing nuclear energy

International Nuclear Information System (INIS)

Kespy, A.

1994-01-01

In science, understanding of nature laws is the whole part of general education at school. Particularly, the knowledge of energy phenomena will help the future citizen to assume its liability toward society and its environment, and to be able to decide on essential questions which have more and more technical aspects. Teaching physical science encloses social and economical aspects. Energy of all kind including nuclear energy should be taught, without useless formalism, as soon as possible. A particular notice about 'gray energy' will be set out for all technological applications
Holistic energy retrofitting of multi-storey building to low energy level

DEFF Research Database (Denmark)

Morelli, Martin; Tommerup, Henrik M.; Tafdrup, Morten K.

2011-01-01

a holistic energy retrofitting of a multi-storey building from 1930 with facades worth preserving. Different single measures, e.g. windows and wall insulation, are assessed with regard to energy saving and economy. The best performing single measures are combined in a holistic retrofitting. The total energy...... consumption of the holistic solution is theoretically calculated, and the economy is documented based on calculations of cost of conserved energy. The results show that many single measures are cost-effective. However, when they are combined, the holistic retrofitting solution turns out not to be cost...
1-GWh diurnal load-leveling superconducting magnetic energy storage system reference design. Appendix A: energy storage coil and superconductor

International Nuclear Information System (INIS)

Schermer, R.I.

1979-09-01

The technical aspects of a 1-GWh Superconducting Magnetic Energy Storage (SMES) coil for use as a diurnal load-leveling device in an electric utility system are presented. The superconductor for the coil is analyzed, and costs for the entire coil are developed
Unutilized energy utilizing systems. ; Power and levelling measures and unutilized energies. Miriyo energy katsuyo system. ; Denryoku fuka heijunka taisaku to miriyo energy

Energy Technology Data Exchange (ETDEWEB)

Kuromoto, E. (The Tokyo Electric Power Co. Inc., Tokyo (Japan))

1993-02-12

This paper explains quantitatively performance of heat storage tanks contributing largely to levelling power loads, and promoting and spreading more effective use of unutilized energies. A model case was used to compare differences in effectiveness of unutilized energy utilization with and without use of heat storage tanks. The heat demand used was a value in a day with a peak room cooling demand, and a heat supply system using water heat source heat pumps that utilize sewage treated water was used to manufacture cold water. As a result, the effective utilization rate of unutilized energy was increased to about 1.3 times when heat storage tanks were used. Effectiveness of a heat storage tank comes from its capability that excess amount of cold water manufactured during nighttime when heat demand falls by utilizing sewage treated water is stored in the heat storage tank, and the stored cold water can be supplied being mixed with cold water manufactured during daytime when heat demand rises sharply in daytime. Because sewage treated water has its annual temperature difference stabilized at about 10[degree]C, a heat pump utilizing the sewage treated water can reduce power required to produce heat of 1 Gcal by about 40% during room heating and about 15% during room cooling over the heating tower type heat pump. 8 figs., 1 tab.
Role of intrinsic molecular dipole in energy level alignment at organic interfaces

NARCIS (Netherlands)

Lindell, L.; Cakir, Deniz; Brocks, G.; Fahlman, M.; Braun, S.

2013-01-01

The energy level alignment in metal-organic and organic-organic junctions of the widely used materials tris-(8-hydroxyquinoline)aluminum (Alq3) and 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) is investigated. The measured alignment schemes for single and bilayer films of Alq3 and NTCDA
Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Energy Technology Data Exchange (ETDEWEB)

Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

2012-10-26

Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.
A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations

Science.gov (United States)

Muthunatesan, S.; Ragavendran, V.

2015-01-01

Benzimidazoles are bicyclic heteroatomic molecules. Polycyclic heteroatomic molecules have extensive coupling of different modes leading to strong coupling of force constants associated with the various chemical bonds of the molecules. To carry out a detailed vibrational spectroscopic analysis of such a bicyclic heteroatomic molecule, FT-IR and FT-Raman spectra of 2-chloro benzimidazole (CBZ) have been recorded in the condensed phase. Density Functional Theory calculations in the B3LYP/6-31G* level have been carried out to determine the optimized geometry and vibrational frequencies. In order to obtain a close agreement between theoretical and observed frequencies and hence to perform a reliable assignment, the theoretical DFT force field was transformed from Cartesian to local symmetry co-ordinates and then scaled empirically using SQM methodology. The SQM treatment resulted in a RMS deviation of 9.4 cm-1. For visual comparison, the observed and calculated spectra are presented on a common wavenumber scale. From the NBO analysis, the electron density (ED) charge transfers in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated Homo and Lumo energies show that charge transfer occurs within the molecule. The results obtained from the vibrational, NBO and HOMO-LUMO analyses have been properly tabulated.
π-Extended Isoindigo-Based Derivative: A Promising Electron-Deficient Building Block for Polymer Semiconductors.

Science.gov (United States)

Xu, Long; Zhao, Zhiyuan; Xiao, Mingchao; Yang, Jie; Xiao, Jian; Yi, Zhengran; Wang, Shuai; Liu, Yunqi

2017-11-22

The exploration of novel electron-deficient building blocks is a key task for developing high-performance polymer semiconductors in organic thin-film transistors. In view of the situation of the lack of strong electron-deficient building blocks, we designed two novel π-extended isoindigo-based electron-deficient building blocks, IVI and F 4 IVI. Owing to the strong electron-deficient nature and the extended π-conjugated system of the two acceptor units, their copolymers, PIVI2T and PF 4 IVI2T, containing 2,2'-bithiophene donor units, are endowed with deep-lying highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energy levels and strong intermolecular interactions. In comparison to PIVI2T, the fluorinated PF 4 IVI2T exhibits stronger intra- and intermolecular interactions, lower HOMO/LUMO energy levels up to -5.74/-4.17 eV, and more ordered molecular packing with a smaller π-π stacking distance of up to 3.53 Å, resulting in an excellent ambipolar transporting behavior and a promising application in logic circuits for PF 4 IVI2T in ambient with hole and electron mobilities of up to 1.03 and 1.82 cm 2 V -1 s -1 , respectively. The results reveal that F 4 IVI is a promising and strong electron-deficient building unit to construct high-performance semiconducting polymers, which provides an insight into the structure-property relationships for the exploration and molecular engineering of excellent electron-deficient building blocks in the field of organic electronics.
Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

KAUST Repository

Souza, A. M.

2013-10-07

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.
Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

KAUST Repository

Souza, A. M.; Rungger, I.; Pemmaraju, C. D.; Schwingenschlö gl, Udo; Sanvito, S.

2013-01-01

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.
Minimizing the Levelized Cost of Energy in Single-Phase Photovoltaic Systems with an Absolute Active Power Control

DEFF Research Database (Denmark)

Yang, Yongheng; Koutroulis, Eftichios; Sangwongwanich, Ariya

2015-01-01

. An increase of the inverter lifetime and a reduction of the energy yield can alter the cost of energy, demanding an optimization of the power limitation. Therefore, aiming at minimizing the Levelized Cost of Energy (LCOE), the power limit is optimized for the AAPC strategy in this paper. The optimization...... control strategy, the Absolute Active Power Control (AAPC) can effectively solve the overloading issues by limiting the maximum possible PV power to a certain level (i.e., the power limitation), and also benefit the inverter reliability. However, its feasibility is challenged by the energy loss......, compared to the conventional PV inverter operating only in the maximum power point tracking mode. In the presented case study, the minimum of LCOE is achieved for the system when the power limit is optimized to a certain level of the designed maximum feed-in power (i.e., 3 kW). In addition, the proposed...
Influences of different dietary energy level on sheep testicular development associated with AMPK/ULK1/autophagy pathway.

Science.gov (United States)

Pang, Jing; Li, Fengzhe; Feng, Xu; Yang, Hua; Han, Le; Fan, Yixuan; Nie, Haitao; Wang, Zhen; Wang, Feng; Zhang, Yanli

2018-03-01

Energy balance is an important feature for spermatozoa production in the testis. The 5'-AMP-activated protein kinase (AMPK) is a sensor of cell energy, has been implicated as a mediator between gonadal function and energy balance. Herein, we intended to determine the physiological effects of AMPK on testicular development in feed energy restricted and compensated pre-pubertal rams. Lambs had restricted feeding for 2 months and then provided compensatory feeding for another 3 months. Feed levels were 100%(control), 15% and 30% of energy restriction (ER) diets, respectively. The results showed that lambs fed the 30% ER diet had significantly lower testicular weight (P energy requirement after restriction. Taken together, dietary energy levels influence testicular development through autophagy and apoptosis interplay mediated by AMPK-ULK1 signal pathway, which also indicates the important role of the actions of AMPK in the testis homeostasis. Copyright © 2017 Elsevier Inc. All rights reserved.
Effect of logarithmic terms on the energy level and wave function of a dtμ system

International Nuclear Information System (INIS)

Zhen, Z.

1990-01-01

The effect of the logarithmic terms on the ground-state energy level and wave function of a dtμ system is investigated. No significant contribution of the logarithmic terms on either the energy level or wave function is found. At the same time, we find the lowest upper bound of the ground-state energy ever obtained by the variational method using the Hylleraas-type trial function and that the corresponding wave function satisfies the cusp condition as r dt →0 automatically to a reasonable accuracy for r<3 (muonic a.u.), where r is the distance between the fused dt nuclear compound and the muon
Energy level alignment at the methylammonium lead iodide/copper phthalocyanine interface

Directory of Open Access Journals (Sweden)

Shi Chen

2014-08-01

Full Text Available The energy level alignment at the CH3NH3PbI3/copper phthalocyanine (CuPc interface is investigated by X-ray photoelectron spectroscopy (XPS and ultraviolet photoelectron spectroscopy (UPS. XPS reveal a 0.3 eV downward band bending in the CuPc film. UPS validate this finding and further reveal negligible interfacial dipole formation – verifying the viability of vacuum level alignment. The highest occupied molecular orbital of CuPc is found to be closer to the Fermi level than the valance band maximum of CH3NH3PbI3, facilitating hole transfer from CH3NH3PbI3 to CuPc. However, subsequent hole extraction from CuPc may be impeded by the downward band bending in the CuPc layer.
Effects of dietary energy levels on physiological parameters and reproductive performance of gestating sows over three consecutive parities.

Science.gov (United States)

Jin, S S; Jin, Y H; Jang, J C; Hong, J S; Jung, S W; Kim, Y Y

2018-03-01

This experiment was to evaluate the effects of the dietary energy levels on the physiological parameters and reproductive performance during gestation over three parities in sows. A total of 52 F1 gilts (Yorkshire×Landrace) were allotted to one of four dietary treatments using a completely randomized design. The treatments contained 3,100, 3,200, 3,300, or 3,400 kcal of metabolizable energy (ME)/kg diet but feed was provided at 2.0, 2.2, and 2.4 kg/d in the first, second and third parity, respectively. The body weight and body weight gain during gestation increased as the dietary energy level increased (penergy level increased (penergy treatment diet (p = 0.08) and the body weight, body weight gain were increased by dietary energy level during gestation (penergy level increased at the first parity (penergy intake of gestating sows should be 6,400 or 6,600 kcal of ME/d, 7,040 or 7,260 kcal of ME/d, and 7,680 or 7,920 kcal of ME/d for parity 1, 2, and 3, respectively.
Energy Levels, wavelengths and hyperfine structure measurements of Sc II

Science.gov (United States)

Hala, Fnu; Nave, Gillian

2018-01-01

Lines of singly ionized Scandium (Sc II) along with other Iron group elements have been observed [1] in the region surrounding the massive star Eta Carinae [2,3] called the strontium filament (SrF). The last extensive analysis of Sc II was the four-decade old work of Johansson & Litzen [4], using low-resolution grating spectroscopy. To update and extend the Sc II spectra, we have made observation of Sc/Ar, Sc/Ne and Sc/Ge/Ar hollow cathode emission spectrum on the NIST high resolution FT700 UV/Vis and 2 m UV/Vis/IR Fourier transform spectrometers (FTS). More than 850 Sc II lines have been measured in the wavelength range of 187 nm to 3.2 μm. connecting a total of 152 energy levels. The present work also focuses to resolve hyperfine structure (HFS) in Sc II lines. We aim to obtain accurate transition wavelengths, improved energy levels and HFS constants of Sc II. The latest results from work in progress will be presented.Reference[1] Hartman H, Gull T, Johansson S and Smith N 2004 Astron. Astrophys. 419 215[2] Smith N, Morse J A and Gull T R 2004 Astrophys. J. 605 405[3] Davidson K and Humphreys R M 1997 Annu. Rev. Astron. Astrophys. 35[4] Johansson S and Litzén U 1980 Phys. Scr. 22 49
Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM

Energy Technology Data Exchange (ETDEWEB)

Oliveira, Eliezer Fernando [UNESP – Univ Estadual Paulista, POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Bauru, SP (Brazil); Lavarda, Francisco Carlos, E-mail: lavarda@fc.unesp.br [UNESP – Univ Estadual Paulista, POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Bauru, SP (Brazil); Faculdade de Ciências, UNESP – Univ Estadual Paulista, Departamento de Física, Av. Eng. Luiz Edmundo Carrijo Coube, 14-01, 17033-360 Bauru, SP (Brazil)

2014-12-15

An intensive search is underway for new materials to make more efficient organic solar cells through improvements in thin film morphology, transport properties, and adjustments to the energy of frontier electronic levels. The use of chemical modifications capable of modifying the electronic properties of materials already known is an interesting approach, as it can, in principle, provide a more adequate adjustment of the frontier electronic levels while preserving properties such as solubility. Based on this idea, we performed a theoretical study of poly(3-hexylthiophene) (P3HT) and 13 new derivatives obtained by substitution with electron acceptor and donor groups, in order to understand how the energy levels of the frontier orbitals are modified. The results show that it is possible to deduce the modification of the electronic levels in accordance with the substituent's acceptor/donor character. We also evaluated how the substituents influence the open circuit voltage and the exciton binding energy. - Highlights: • Prediction of P3HT derivatives properties for bulk-heterojunction solar cells. • Correlating substituent properties with electronic levels of P3HT derivatives. • Fluorinated P3HT improves open circuit voltage and stability.
DFT study on oxidation of HS(CH2) m SH ( m = 1-8) in oxidative desulfurization

Science.gov (United States)

Song, Y. Z.; Song, J. J.; Zhao, T. T.; Chen, C. Y.; He, M.; Du, J.

2016-06-01

Density functional theory was employed for calculation of HS(CH2) m SH ( m = 1-8) and its derivatives at B3LYP method at 6-31++g ( d, p) level. Using eigenvalues of LUMO and HOMO for HS(CH2) m SH, the standard electrode potentials were estimated by a stepwise multiple regression techniques (MLR), and obtained as E° = 1.500 + 7.167 × 10-3 HOMO-0.229 LUMO with high correlation coefficients of 0.973 and F values of 43.973.
A theoretical study on 2-chloro-5-(2-hydroxyethyl-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Directory of Open Access Journals (Sweden)

Gümüs Hacer Pir

2015-06-01

Full Text Available Quantum chemical calculations have been performed to study the molecular geometry, 1H and 13C NMR chemical shifts, conformational, natural bond orbital (NBO and nonlinear optical (NLO properties of the 2-chloro-5-(2-hydroxyethyl-4- methoxy-6-methylpyrimidine molecule in the ground state using DFT and HF methods with 6-311++G(d,p basis set. The optimized geometric parameters and 1H and 13C NMR chemical shifts have been compared with the experimental values of the title molecule. The results of the calculations show excellent agreement between the experimental and calculated frequencies at B3LYP/6-311++G(d,p level. In order to provide a full understanding of the properties of the title molecule in the context of molecular orbital picture, the highest occupied molecular energy level (EHOMO, the lowest unoccupied molecular energy level (ELUMO, the energy difference (DE between EHOMO and ELUMO, electronegativity (χ, hardness (η and softness (S have been calculated using B3LYP/6-311++G(d,p and HF/6-311++G(d,p levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the title molecule.

Building America Residential System Research Results: Achieving 30% Whole House Energy Savings Level in Cold Climates

Energy Technology Data Exchange (ETDEWEB)

Building Industry Research Alliance (BIRA); Building Science Consortium (BSC); Consortium for Advanced Residential Buildings (CARB); Florida Solar Energy Center (FSEC); IBACOS; National Renewable Energy Laboratory (NREL)

2006-08-01

The Building America program conducts the system research required to reduce risks associated with the design and construction of homes that use an average of 30% to 90% less total energy for all residential energy uses than the Building America Research Benchmark, including research on homes that will use zero net energy on annual basis. To measure the program's progress, annual research milestones have been established for five major climate regions in the United States. The system research activities required to reach each milestone take from 3 to 5 years to complete and include research in individual test houses, studies in pre-production prototypes, and research studies with lead builders that provide early examples that the specified energy savings level can be successfully achieved on a production basis. This report summarizes research results for the 30% energy savings level and demonstrates that lead builders can successfully provide 30% homes in Cold Climates on a cost-neutral basis.
Enzyme Supplementation of Broiler Feeds with Reduced Mineral and Energy Levels

Directory of Open Access Journals (Sweden)

JO Nunes

2015-12-01

Full Text Available ABSTRACT An experiment was conducted with the purpose of evaluating enzyme blends on the performance, carcass traits, and bone mineralization of broilers. In total, 928 one-day-old Cobb 500 male chicks of were used. A completely randomized design with four treatments with eight replicates of 29 birds each was adopted. The evaluated treatments were: 1- Positive Control (PC, feed containing the nutritional recommendations of the genetic company's manual; 2- Negative Control (NC, feed with reductions of 75 kcal/kg AME and 0.10 and 0.12 percent points of phosphorus and calcium, respectively; 3 - NC + enzyme blend (amylase + b-glucanase, xylanase, and phytase; 250 g/t of feed and 4 - NC + enzyme complex (phytase, amylase, xylanase, glucanase, pectinase, cellulase, and protease; 200 g/t of feed. Birds fed the diet with reduced nutrient levels (NC presented the worst performance (p0.05 carcass or parts yields. The broilers fed the reduced-nutrient and energy diet presented lower (p<0.05 tibial ash, calcium, and phosphorus contents that the other treatments. The use of enzyme combinations improved the performance of broilers fed diets with reduced nutrient and energy levels.
Levelized cost of electricity (LCOE) of renewable energies and required subsidies in China

International Nuclear Information System (INIS)

Ouyang, Xiaoling; Lin, Boqiang

2014-01-01

The development and utilization of renewable energy (RE), a strategic choice for energy structural adjustment, is an important measure of carbon emissions reduction in China. High cost is a main restriction element for large-scale development of RE, and accurate cost estimation of renewable power generation is urgently necessary. This is the first systemic study on the levelized cost of electricity (LCOE) of RE in China. Results indicate that feed-in-tariff (FIT) of RE should be improved and dynamically adjusted based on the LCOE to provide a better support of the development of RE. The current FIT in China can only cover the LCOE of wind (onshore) and solar photovoltaic energy (PV) at a discount rate of 5%. Subsidies to renewables-based electricity generation, except biomass energy, still need to be increased at higher discount rates. Main conclusions are drawn as follows: (1) Government policy should focus on solving the financing problem of RE projects because fixed capital investment exerts considerable influence over the LCOE; and (2) the problem of high cost could be solved by providing subsidies in the short term and more importantly, by reforming electricity price in the mid-and long-term to make the RE competitive. - Highlights: • Levelized cost of electricity (LCOE) of renewable energies is systemically studied. • Renewable power generation costs are estimated based on data of 17 power plants. • Required subsidies for renewable power generation are calculated. • Electricity price reform is the long-term strategy for solving problem of high cost
Energy-information needs for US state-level policy making: minimal data requirements during normal and emergency periods

Energy Technology Data Exchange (ETDEWEB)

Barkenbus, J.N.; Leff, H.S.

1983-01-01

Since the oil embargo of 1973, state governments have increased their efforts to track and understand energy flows within their boundaries. There is a commonly perceived need to comprehend the status of present and expected future energy availability, demand, and price and to be prepared to exercise responsible and effective management during energy emergencies. This responsibility has brought with it new needs for accurate and timely state-level information on energy transactions and the external parameters that effect energy availability and disposition. Hence, we ask: what energy data are needed by a state, regardless of its idiosyncracies, during both normal and energy emergency periods, and to what extent are these data available now. We find that needed ongoing (core) data are only partially available at present, and that emergency data can be obtained only with a carefully planned monitoring program that can be fitted to specific emergency conditions. Overall, this paper provides a realistic assessment of the state-level energy data needed to provide state policy makers with sufficient information to make considered judgments. 7 references, 6 tables.
Theoretical study of OCCHCN as a potential alternative insulation gas for SF6

Directory of Open Access Journals (Sweden)

Zhiguo Chen

2017-01-01

Full Text Available Cyanoketene (OCCHCN has been reported as a potential alternative insulation gas for SF6 in Patent US0135817. Stationary point equilibrium geometries on the ground state have been optimized at the B3LYP/6-311+G(d,p level, and the harmonic vibration frequencies are calculated at the same level. The HOMO-LUMO energy gaps (Eg, ionization potentials (IP, and electron affinities (EA of the studied molecules are obtained. The minimum energy path (MEP is obtained by the intrinsic reaction coordinate (IRC theory, and the energetic information is further refined by QCISD(T (single-point method. The results show that OCCHCN can be used as SF6 alternative insulation gas in high voltage equipment according to potential energy surface analysis. As the isomerization and the cleavage reactions potential barriers are lower than the Eg and IP values, resulting in OCCHCN is not easy to be ionized and excited.
Community based social marketing for implementation of energy saving targets at local level

Directory of Open Access Journals (Sweden)

Dalia Streimikiene

2015-05-01

Full Text Available Energy saving and greenhouse gas (GHG emission reduction policies at local level need to be investigated and new tools for climate change mitigation are necessary seeking to achieve GHG emission targets in Lithuania. Most Lithuanian municipalities have signed Covenant of Mayors and have prepared local energy action plans. However, all these plans include just energy saving measures on supply side and renovation of buildings. Nevertheless, the significant energy savings and GHG emission reductions can be achieved through behavioural changes. The aim of the paper is to apply community based social marketing approach in assessment of achievable energy saving and GHG emission reduction targets set by local energy action plans. The paper presents the results of case study implemented in Kaunas region municipality. The case study was conducted by creating focus groups and applying two scenarios: baseline or doing nothing and climate change mitigation scenario including intervention measures. The results of case study revealed that the total energy consumption reduction target set in Sustainable energy development strategy of Kaunas region county - 11% - can be achieved by combining results of energy consumption reduction in both focus groups. The survey conducted after study finalization revealed that respondents were provided with a lot of additional knowledge during the study and achieved real money savings. The major barriers of energy savings in households are related with the lack of information on energy savings and GHG emission reduction.
Effect of acidity on the energy level of curcumin dye extracted from Curcuma longa L.

Science.gov (United States)

Agustia, Yuda Virgantara; Suyitno, Arifin, Zainal; Sutanto, Bayu

2016-03-01

The purpose of this research is to investigate the effect of acidity on the energy level of curcumin dye. The natural dye, curcumin, was synthesized from Curcuma longa L. using a simple extraction technique. The purification of curcumin dye was conducted in a column of chromatography and its characteristics were studied. Next, the purified curcumin dye was added by benzoic acids until various acidities of 3.0, 3.5, 4.0, 4.5, and 5.0. The absorbance spectra and the functionality groups found in the dyes were detected by ultraviolet-visible spectroscopy and Fourier-transform infrared spectroscopy, respectively. Meanwhile, the energy level of the dyes, EHOMO and ELUMO was measured by cyclic voltammetry. The best energy level of curcumin dye was achieved at pH 3.5 where Ered = -0.37V, ELUMO = -4.28 eV, Eox = 1.15V, EHOMO = -5.83 eV, and Eband gap = 1.55 eV. Therefore, the purified curcumin dye added by benzoic acid was promising for sensitizing the dye-sensitized solar cells.
Effects of dietary protein levels during rearing and dietary energy levels during lay on body composition and reproduction in broiler breeder females

NARCIS (Netherlands)

Emous, van R.A.; Kwakkel, R.P.; Krimpen, van M.M.; Hendriks, W.H.

2015-01-01

A study with a 2 × 3 × 2 factorial arrangement was conducted to determine the effects of 2 dietary protein levels (high = CPh and low = CPl) during rearing, 3 dietary energy levels (3,000, MEh1; 2,800, MEs1; and 2,600, MEl1, kcal/kg AMEn, respectively) during the first phase of lay, and 2 dietary
Energy-Efficient Crowdsensing of Human Mobility and Signal Levels in Cellular Networks

Science.gov (United States)

Foremski, Paweł; Gorawski, Michał; Grochla, Krzysztof; Polys, Konrad

2015-01-01

The paper presents a practical application of the crowdsensing idea to measure human mobility and signal coverage in cellular networks. Currently, virtually everyone is carrying a mobile phone, which may be used as a sensor to gather research data by measuring, e.g., human mobility and radio signal levels. However, many users are unwilling to participate in crowdsensing experiments. This work begins with the analysis of the barriers for engaging people in crowdsensing. A survey showed that people who agree to participate in crowdsensing expect a minimum impact on their battery lifetime and phone usage habits. To address these requirements, this paper proposes an application for measuring the location and signal strength data based on energy-efficient GPS tracking, which allows one to perform the measurements of human mobility and radio signal levels with minimum energy utilization and without any engagement of the user. The method described combines measurements from the accelerometer with effective management of the GPS to monitor the user mobility with the decrease in battery lifetime by approximately 20%. To show the applicability of the proposed platform, the sample results of signal level distribution and coverage maps gathered for an LTE network and representing human mobility are shown. PMID:26340633
Microspot two-photon photoemission spectroscopy for CuPc film on HOPG

International Nuclear Information System (INIS)

Yamada, T.; Yamamoto, R.; Munakata, T.

2015-01-01

Highlights: • Unoccupied levels of CuPc/HOPG are assigned by using 2PPE microspectroscopy. • Lateral distribution of unoccupied energy levels is imaged. • Modified IPS stabilized by the hole localized in the 2nd layer molecule is identified. - Abstract: Microspot two-photon photoemission (micro-2PPE) spectroscopy has been applied to measure the lateral distribution of unoccupied levels on copper phthalocyanine (CuPc) film on HOPG. In addition to the LUMO-derived level and the image potential state (IPS) on the film, we identified the modified IPS which is stabilized by the hole localized in a molecule. We show that modified IPS is observed only on bilayer area, reflecting the localization of the hole in a molecule. The modified IPS is absent on monolayer area, because the hole strongly interacts with substrate.
Systems of transversal sections near critical energy levels of hamiltonian systems in $Mathbb{R}^{4}$

CERN Document Server

de, Naiara V

2018-01-01

In this article the authors study Hamiltonian flows associated to smooth functions H:\\mathbb R^4 \\to \\mathbb R restricted to energy levels close to critical levels. They assume the existence of a saddle-center equilibrium point p_c in the zero energy level H^{-1}(0). The Hamiltonian function near p_c is assumed to satisfy Moser's normal form and p_c is assumed to lie in a strictly convex singular subset S_0 of H^{-1}(0). Then for all E \\gt 0 small, the energy level H^{-1}(E) contains a subset S_E near S_0, diffeomorphic to the closed 3-ball, which admits a system of transversal sections \\mathcal F_E, called a 2-3 foliation. \\mathcal F_E is a singular foliation of S_E and contains two periodic orbits P_2,E\\subset \\partial S_E and P_3,E\\subset S_E\\setminus \\partial S_E as binding orbits. P_2,E is the Lyapunoff orbit lying in the center manifold of p_c, has Conley-Zehnder index 2 and spans two rigid planes in \\partial S_E. P_3,E has Conley-Zehnder index 3 and spans a one parameter family of planes in S_E \\setmin...
Isotope shifts and electronic configurations of some of the energy levels of the neutral gadolinium atom

International Nuclear Information System (INIS)

Ahmad, S.A.; Venugopalan, A.; Saksena, G.D.

1982-01-01

Isotope shift ΔT (156-160) have been evaluated for 52 odd and 90 even energy levels of the neutral gadolinium atom from the measurements carried out on 166 lines of the first spectrum in the region 4535 to 4975 A on a photoelectric recording Fabry-Perot Spectrometer and enriched samples of 156 Gd and 160 Gd. Earlier studies provide data for just two lines in this region. Assignment of electronic configurations to some of the energy levels have been either confirmed or revised; some unassigned levels have been assigned probable configurations. The present study provides, for the first time, isotope shift of the two levels of 4f 7 6s 2 7s configuration of Gd I. (author)
EVALUATION OF ENERGY EFFICIENT USE AT THE LEVEL OF NATIONAL ECONOMY

Directory of Open Access Journals (Sweden)

RUGINĂ V.

2016-03-01

Full Text Available The paper presents the importance of evaluating energy efficient use that is explicitly stipulated in the strategic and legislative documents adopted at the national and international level, including the Directive 2012/27/EU and the Law 121/2014. Energy intensity frequently that is used in international evaluations and comparisons of energy efficient use is also used in Romania. The topic is approached both by specialists and politicians, newspapermen, representatives of the public opinion etc. This indicator has acquired axiomatic valences and its values are presented as unquestionable arguments for incontestable truths. Nevertheless, besides correct and well-balanced approaches one may come across distorted presentations and exaggerations resulting from superficially knowing the problem. The information and data presented in the paper can bring clarifications on this field. In the first place, energy intensity characterizes the economic efficiency of energy utilization and only to little extent the technical efficiency. Its value is directly linked to macroeconomic parameters, among which the parity between the national currency and the currencies in international circulation, the structure of the national economy etc. The paper presents different variants for the interpretation and calculation of the energy intensity indicator value, including the corresponding mathematical models. Based on the primary information obtained from reliable sources (National Institute of Statistics, EUROSTAT data base values of this indicator are calculated in different variants that are considered and comparisons between the obtained results are made. Choosing the variant for defining and calculating energy intensity, respectively, depends on the purpose of the analysis to be carried out and needs to be explicitly presented together with the results obtained. The paper includes recommendations on how the calculation variants and the results obtained by carrying
Power load leveling and energy saving measures for office buildings. Power load leveling and energy saving technology for the new building of the Kobe branch of the Kansai Electric Power Co., and its effect; Office biru no denryoku fuka heijunka sho energy hosaku. Kobe shiten shinshaoku ni okeru denryoku fuka heijunka sho energy gijutsu to sono koka

Energy Technology Data Exchange (ETDEWEB)

Tsuchiyama, M. [Kansai Electric Power Co. Inc., Osaka (Japan)

1999-06-10

This paper presents power load leveling and energy saving measures for heat source, air conditioning and lighting of the new Kobe branch building. The low-temperature hot-air system adopts an ice storage system, and reduces blowing power by 12 degreesC blowing in place of normal 16 degreesC blowing, and an initial cost by duct size reduction. The continuous air conditioning system levels an initial peak load of air conditioning as compared with normal air conditioning only for working hours for buildings with large heat capacity. In addition, as power load leveling measures for the whole building, the complete heat storage system using an underground internal melting type ice storage tank is adopted. Energy saving for lighting is achieved with a dimming lighting controlling its lighting output by inverter. The following effects are expected by these new technologies: Load leveling effect of 30%, energy saving effect of 20.2% and CO{sub 2} reduction effect of 24.1%. (NEDO)
Renewable energy technologies for irrigation water pumping in India: projected levels of dissemination, energy delivery and investment requirements using available diffusion models

Energy Technology Data Exchange (ETDEWEB)

Pallav Purohit; Kandpal, T.C. [Indian Institute of Technology, New Delhi (India). Centre for Energy Studies

2005-12-01

Using the past diffusion trends of four renewable energy technologies for irrigation water pumping in India (SPV pumps, windmill pumps and biogas/producer gas driven dual fuel engine pumps), results of an attempt to project their future dissemination levels, have been presented in this study. The likely contribution of the renewable energy options considered in the study to the projected energy demand for irrigation water pumping in India has been estimated. Estimates of the associated investment requirements taking into account the learning effect have also been presented. (author)
The effect of β-saturated pyrrolic rings on the electronic structures and aromaticity of magnesium porphyrin derivatives: a density functional study.

Science.gov (United States)

Wan, Liang; Qi, Dongdong; Zhang, Yuexing

2011-09-01

Density functional theory (DFT) calculation on the molecular structures, molecular orbitals, electronic absorption spectra, and magnetic properties of magnesium porphyrin (MgPor) and a series of five hydrogenated magnesium porphyrin complexes with different number of β-saturated pyrrolic rings, namely MgPor-β-1Hy, MgPor-β-opp-2Hy, MgPor-β-adj-2Hy, MgPor-β-3Hy, and MgPor-β-4Hy, clarifies the red-shift of the lowest energy absorption band from chlorophyll a to bacteriochlorophyll and reveals the strong chemical stability for both of them. The energy levels of highest occupied molecular orbitals (HOMO) and HOMO-1 for MgPor are reversed upon hydrogenation at β-positions (2 and 3, 7 and 8, 12 and 13, and 17 and 18) of porphyrin ring. Along with the increase of β-saturated pyrrolic rings from 1, 2, 3, to 4, the HOMO energy increases from -4.78 eV to -3.10 eV in a regular manner. In contrast, the lowest unoccupied molecular orbitals (LUMO) energy levels of MgPor, MgPor-β-1Hy, and MgPor-β-opp-2Hy are very similar with each other. As a result, the lowest energy absorption band involving main transition from HOMO to LUMO is red-shifted from MgPor-β-1Hy to MgPor-β-opp-2Hy which is representative of chlorophyll a and bacteriochlorophyll, respectively. Natural hydroporphyrins represented by MgPor, MgPor-β-1Hy, and MgPor-β-opp-2Hy have turned out to be aromatic and stable enough, in good accordance with the ubiquity of their derivatives in the nature. In contrast, MgPor-β-adj-2Hy, MgPor-β-3Hy, and MgPor-β-4Hy with relatively weak aromaticity seem to be unstable and therefore were not found in nature. Copyright © 2011 Elsevier Inc. All rights reserved.
Energy storage for load leveling; Fuka heijunka ni kakasenai denryoku chozo

Energy Technology Data Exchange (ETDEWEB)

Morimoto, S. [Tokyo Electric Power Co. Inc., Tokyo (Japan)

1996-09-20

This paper introduces features and state of development of electric power storage technologies. Pumped storage power generation is a technology to store electric power by utilizing energy of position. However, because the plant locations are limited to mountainous areas far away from power demand areas, development of power storage technologies is being progressed from a new viewpoint of installing plants in the vicinity of demand areas. Superconduction power storage continues flowing current into a superconductor coil to store the power as electromagnetic energy, which is drawn out as electric power on request. Research and development is in progress in Japan on superconductor coils, permanent current switches, and control and protection systems. A flywheel system stores energy by rotating a disk at high speeds. Element technologies are being developed on long-period storage technologies such as superconductor magnetic bearings and high-speed rotating flywheels. For new load leveling batteries, development efforts are being given on sodium-sulfur batteries, zinc-bromine batteries, redox flow batteries, and lithium batteries. 3 refs., 1 fig., 2 tabs.
Ion distributions in RC at different energy levels retrieved from TWINS ENA images by voxel CT tech

Science.gov (United States)

Ma, S. Y.; McComas, David; Xu, Liang; Goldstein, Jerry; Yan, Wei-Nan

2012-07-01

Distributions of energetic ions in the RC regions in different energy levels are retrieved by using 3-D voxel CT inversion method from ENA measurements onboard TWINS constellation during the main phase of a moderate geomagnetic storm. It is assumed that the ion flux distribution in the RC is anisotropic in regard to pitch angle which complies with the adiabatic invariance of the magnetic moment as ion moving in the dipole magnetic mirror field. A semi-empirical model of the RC ion distribution in the magnetic equator is quoted to form the ion flux distribution shape at off-equatorial latitudes by mapping. For the concerned time interval, the two satellites of the TWINS flying in double Molnia orbits were located in nearly the same meridian plane at vantage points widely separated in magnetic local time, and both more than 5 RE geocentric distance from the Earth. The ENA data used in this study are differential fluxes averaged over 12 sweeps (corresponding to an interval of 16 min.) at different energy levels ranging from about 1 to 100 keV. The retrieved ion distributions show that in total the main part of the RC is located in the region with L value larger than 4, tending to increase at larger L. It reveals that there are two distinct dominant energy bands at which the ion fluxes are significantly larger magnitude than at other energy levels, one is at lower level around 2 keV and the other at higher level of 30-100 keV. Furthermore, it is very interesting that the peak fluxes of the RC ions at the two energy bands occurred in different magnetic local time, low energy ions appear preferentially in after midnight, while the higher energy ions mainly distributed around midnight and pre-midnight. This new profile is worthy of further study and needs to be demonstrated by more cases.
Stereoselective synthesis, X-ray analysis, computational studies and biological evaluation of new thiazole derivatives as potential anticancer agents.

Science.gov (United States)

Mabkhot, Yahia N; Alharbi, Mohammed M; Al-Showiman, Salim S; Ghabbour, Hazem A; Kheder, Nabila A; Soliman, Saied M; Frey, Wolfgang

2018-05-11

The synthesis of new thiazole derivatives is very important because of their diverse biological activities. Also , many drugs containing thiazole ring in their skeletons are available in the market such as Abafungin, Acotiamide, Alagebrium, Amiphenazole, Brecanavir, Carumonam, Cefepime, and Cefmatilen. Ethyl cyanoacetate reacted with phenylisothiocyanate, chloroacetone, in two different basic mediums to afford the thiazole derivative 6, which reacted with dimethylformamide- dimethyl acetal in the presence of DMF to afford the unexpected thiazole derivative 11. The structures of the thiazoles 6 and 11 were optimized using B3LYP/6-31G(d,p) method. The experimentally and theoretically geometric parameters agreed very well. Also, the natural charges at the different atomic sites were predicted. HOMO and LUMO demands were discussed. The anticancer activity of the prepared compounds was evaluated and showed moderate activity. Synthesis of novel thiazole derivatives was done. The structure was established using X-ray and spectral analysis. Optimized molecular structures at the B3LYP/6-31G(d,p) level were investigated. Thiazole derivative 11 has more electropositive S-atom than thiazole 6. The HOMO-LUMO energy gap is lower in the former compared to the latter. The synthesized compounds showed moderate anticancer activity.
Renewable Energy Potentials along the Bay of Bengal due to Tidal Water Level Variation

Directory of Open Access Journals (Sweden)

Ahmad Myisha

2018-01-01

Full Text Available The projected increase in energy demand coupled with concerns regarding present reliance on fossil fuel and associated environmental concerns had led to increased interest in exploiting renewable energy sources. Among different renewable energy sources, tidal energy is unique and most suitable because of its predictable nature and capability to ensure supply security. Tide consists of both kinetic and potential energy which can be converted to electricity using well-proven technology. The potential energy of tides - the principal focus of the study, is stored due to rise and fall of the sea level. Head difference created due to tidal variation between basin side and sea side of a barrage stores potential energy which is converted into fast-moving water that rotates turbine and generates electricity. Bangladesh with its long coastline has promising prospects of tidal energy resource development. The study focuses on tidal energy resource exploration and exploitation along several competent locations of the Bengal coastline. Tidal records of flood and ebb tide of these locations are analyzed to calculate the potential energy. Finally, available potential techniques of energy extraction are evaluated for annually generated energy estimation. This study investigates the prospect and utilization of tidal energy concept and reviews the possibilities and opportunities of employment of the technology for sustainable development and climate change mitigation in context of Bangladesh.

23 CFR Appendix A to Part 772 - National Reference Energy Mean Emission Levels as a Function of Speed

Science.gov (United States)

2010-04-01

... 23 Highways 1 2010-04-01 2010-04-01 false National Reference Energy Mean Emission Levels as a Function of Speed A Appendix A to Part 772 Highways FEDERAL HIGHWAY ADMINISTRATION, DEPARTMENT OF... NOISE Pt. 772, App. A Appendix A to Part 772—National Reference Energy Mean Emission Levels as a...
Influence of dense plasma on the energy levels and transition properties in highly charged ions

Science.gov (United States)

Chen, Zhan-Bin; Hu, Hong-Wei; Ma, Kun; Liu, Xiao-Bin; Guo, Xue-Ling; Li, Shuang; Zhu, Bo-Hong; Huang, Lian; Wang, Kai

2018-03-01

The studies of the influence of plasma environments on the level structures and transition properties for highly charged ions are presented. For the relativistic treatment, we implemented the multiconfiguration Dirac-Fock method incorporating the ion sphere (IS) model potential, in which the plasma screening is taken into account as a modified interaction potential between the electron and the nucleus. For the nonrelativistic treatment, analytical solutions of the Schrödinger equation with two types of the IS screened potential are proposed. The Ritz variation method is used with hydrogenic wave function as a trial wave function that contains two unknown variational parameters. Bound energies are derived from an energy equation, and the variational parameters are obtained from the minimisation condition of the expectation value of the energy. Numerical results for hydrogen-like ions in dense plasmas are presented as examples. A detailed analysis of the influence of relativistic effects on the energy levels and transition properties is also reported. Our results are compared with available results in the literature showing a good quantitative agreement.
Energy levels of a quantum particle on a cylindrical surface with non-circular cross-section in electric and magnetic fields

International Nuclear Information System (INIS)

Cruz, Philip Christopher S.; Bernardo, Reginald Christian S.; Esguerra, Jose Perico H.

2017-01-01

We calculate the energy levels of a quantum particle on a cylindrical surface with non-circular cross-section in uniform electric and magnetic fields. Using separation of variables method and a change of independent variable, we show that the problem can be reduced to a one-dimensional Schrödinger equation for a periodic potential. The effects of varying the shape of the cross-section while keeping the same perimeter and the strengths of the electric and magnetic fields are investigated for elliptical, corrugated, and nearly-rectangular tubes with radial dimensions of the order of a nanometer. The geometric potential has minima at the angular positions where there is a significant amount of curvature. For the elliptical and corrugated tubes, it is shown that as the tube departs from the circular shape of cross-section the double-degeneracy between the energy levels is lifted. For the nearly-rectangular tube, it is shown that energy level crossings occur as the horizontal dimension of the tube is varied while keeping the same perimeter and radius of circular corners. The interplay between the curvature and the strength of the electric and magnetic fields determines the overall behavior of the energy levels. As the strength of the electric field increases, the overall potential gets skewed creating a potential well on the side corresponding to the more negative electric potential. The energy levels of the first few excited states approach more positive values while the ground state energy level approaches a more negative value. For large electric fields, all bound state energy levels tend to more negative values. The contribution of weak magnetic fields to the overall potential behaves in the same way as the electric field contribution but with its sign depending on the direction of the component of the momentum parallel to the cylindrical axis. Large magnetic fields lead to pairing of energy levels reminiscent of 2D Landau levels for the elliptical and nearly
Energy levels of a quantum particle on a cylindrical surface with non-circular cross-section in electric and magnetic fields

Energy Technology Data Exchange (ETDEWEB)

Cruz, Philip Christopher S., E-mail: pscruz1@up.edu.ph; Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

2017-04-15

We calculate the energy levels of a quantum particle on a cylindrical surface with non-circular cross-section in uniform electric and magnetic fields. Using separation of variables method and a change of independent variable, we show that the problem can be reduced to a one-dimensional Schrödinger equation for a periodic potential. The effects of varying the shape of the cross-section while keeping the same perimeter and the strengths of the electric and magnetic fields are investigated for elliptical, corrugated, and nearly-rectangular tubes with radial dimensions of the order of a nanometer. The geometric potential has minima at the angular positions where there is a significant amount of curvature. For the elliptical and corrugated tubes, it is shown that as the tube departs from the circular shape of cross-section the double-degeneracy between the energy levels is lifted. For the nearly-rectangular tube, it is shown that energy level crossings occur as the horizontal dimension of the tube is varied while keeping the same perimeter and radius of circular corners. The interplay between the curvature and the strength of the electric and magnetic fields determines the overall behavior of the energy levels. As the strength of the electric field increases, the overall potential gets skewed creating a potential well on the side corresponding to the more negative electric potential. The energy levels of the first few excited states approach more positive values while the ground state energy level approaches a more negative value. For large electric fields, all bound state energy levels tend to more negative values. The contribution of weak magnetic fields to the overall potential behaves in the same way as the electric field contribution but with its sign depending on the direction of the component of the momentum parallel to the cylindrical axis. Large magnetic fields lead to pairing of energy levels reminiscent of 2D Landau levels for the elliptical and nearly
Increasing energy efficiency level of building production based on applying modern mechanization facilities

Science.gov (United States)

Prokhorov, Sergey

2017-10-01

Building industry in a present day going through the hard times. Machine and mechanism exploitation cost, on a field of construction and installation works, takes a substantial part in total building construction expenses. There is a necessity to elaborate high efficient method, which allows not only to increase production, but also to reduce direct costs during machine fleet exploitation, and to increase its energy efficiency. In order to achieve the goal we plan to use modern methods of work production, hi-tech and energy saving machine tools and technologies, and use of optimal mechanization sets. As the optimization criteria there are exploitation prime cost and set efficiency. During actual task-solving process we made a conclusion, which shows that mechanization works, energy audit with production juxtaposition, prime prices and costs for energy resources allow to make complex machine fleet supply, improve ecological level and increase construction and installation work quality.
Treatment of burning mouth syndrome with a low-level energy diode laser.

Science.gov (United States)

Yang, Hui-Wen; Huang, Yu-Feng

2011-02-01

To test the therapeutic efficacy of low-level energy diode laser on burning mouth syndrome. Burning mouth syndrome is characterized by burning and painful sensations in the mouth, especially the tongue, in the absence of significant mucosal abnormalities. Although burning mouth syndrome is relatively common, little is known regarding its etiology and pathophysiology. As a result, no treatment is effective in all patients. Low-level energy diode laser therapy has been used in a variety of chronic and acute pain conditions, including neck, back and myofascial pain, degenerative osteoarthritis, and headache. A total of 17 patients who had been diagnosed with burning mouth syndrome were treated with an 800-nm wavelength diode laser. A straight handpiece was used with an end of 1-cm diameter with the fiber end standing 4 cm away from the end of handpiece. When the laser was applied, the handpiece directly contacted or was immediately above the symptomatic lingual surface. The output used was 3 W, 50 msec intermittent pulsing, and a frequency of 10 Hz, which was equivalent to an average power of 1.5 W/cm(2) (3 W × 0.05 msec × 10 Hz = 1.5 W/cm(2)). Depending on the involved area, laser was applied to a 1-cm(2) area for 70 sec until all involved area was covered. Overall pain and discomfort were analyzed with a 10-cm visual analogue scale. All patients received diode laser therapy between one and seven times. The average pain score before the treatment was 6.7 (ranging from 2.9 to 9.8). The results showed an average reduction in pain of 47.6% (ranging from 9.3% to 91.8%). The burning sensation remained unchanged for up to 12 months. Low-level energy diode laser may be an effective treatment for burning mouth syndrome.
Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

Science.gov (United States)

van Meer, R; Gritsenko, O V; Baerends, E J

2014-10-14

In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn-Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations. Benchmark calculations are performed for the statistical average of orbital potentials (SAOP) functional for the potential [J. Chem. Phys. 2000, 112, 1344; 2001, 114, 652], which approximates the true Kohn-Sham potential much better than LDA, GGA, mGGA, and hybrid potentials do. An accurate Kohn-Sham potential does not only perform satisfactorily for calculated vertical excitation energies of both valence and Rydberg transitions but also exhibits appealing properties of the KS orbitals including occupied orbital energies close to ionization energies, virtual-occupied orbital energy gaps very close to excitation energies, realistic shapes of virtual orbitals, leading to straightforward interpretation of most excitations as single orbital transitions. We stress that such advantages are completely lost in time-dependent Hartree-Fock and partly in hybrid approaches. Many excitations and excitation energies calculated with local density, generalized gradient, and hybrid functionals are spurious. There is, with an accurate KS, or even the LDA or GGA potentials, nothing problematic about the "band gap" in molecules: the HOMO-LUMO gap is close to the first excitation energy (the optical gap).
Air traffic energy efficiency differs from place to place: analysis of historical trends by geographical zones using a macro-level methodology

International Nuclear Information System (INIS)

Cheze, Benoit; Gastineau, Pascal; Chevallier, Julien

2011-01-01

This article analyses energy efficiency coefficients and their evolution in the air transport sector. The proposed 'macro-level' methodology allows obtaining energy efficiency coefficients and their growth rates (corresponding to the evolution of energy gains) from 1983 to 2006 for eight distinct geographical regions and at the world level. During the whole period, energy efficiency improvements have been equal to 2.88% per year at the world level, with strong differences between regions. Moreover, our results indicate that domestic air travels are less energy efficient (i.e. more carbon intensive) than international air travels. This result applies in all regions. (authors)
Reproductive performance of female Nile tilapia ( Oreochromis niloticus fed diets with different digestible energy levels

Directory of Open Access Journals (Sweden)

Tamira Maria Orlando

Full Text Available ABSTRACT This study aimed to evaluate the reproductive performance of female Nile tilapia (Oreochromis niloticus fed diets containing different levels of digestible energy (DE. The fish were housed in 15 fiberglass tanks (500 L in a recirculating system at an average temperature of 27.5 °C. The treatments consisted of five diets with increasing levels of DE (3,200; 3,400; 3,600; 3,800; and 4,000 kcal/kg. The levels of DE did not significantly influence the final weight or the hepatosomatic, gonadosomatic, and visceral fat indices. The absolute fecundity was influenced by the treatments, for which the highest values were observed from the 3,600 kcal/kg DE level and upward. The proximate composition of the fish also had a significant effect on the variables crude protein, ether extract, and ash; the fish fed diets with higher levels of DE exhibited the lowest body protein content, while the accumulation of ether extract exhibited the opposite response. A level of 3,600 kcal/kg of digestible energy should be used in diets with 380 g/kg crude protein and a starch/lipid ratio of 1.33 for female Nile tilapia.
The influence of interfacial energies and gravitational levels on the directionally solidified structures in hypermonotectic alloys

Science.gov (United States)

Andrews, J. B.; Curreri, P. A.; Sandlin, A. C.

1988-01-01

Various Cu-Pb-Al alloys were directionally solidified under 1-g conditions and alternating high-g/low-g conditions (achieved using NSAS's KC-135 aircraft) as a means of studying the influence of interfacial energies and gravitational levels on the resulting microstructures. Directional solidification of low Al content alloys was found to result in samples with coarser more irregular microstructures than in alloys with high Al contents under all the gravity conditions considered. Structures are correlated with interfacial energies, growth rates, and gravitational levels.
High Performance All-Polymer Solar Cell via Polymer Side-Chain Engineering

KAUST Repository

Zhou, Yan; Kurosawa, Tadanori; Ma, Wei; Guo, Yikun; Fang, Lei; Vandewal, Koen; Diao, Ying; Wang, Chenggong; Yan, Qifan; Reinspach, Julia; Mei, Jianguo; Appleton, Anthony Lucas; Koleilat, Ghada I.; Gao, Yongli; Mannsfeld, Stefan C. B.; Salleo, Alberto; Ade, Harald; Zhao, Dahui; Bao, Zhenan

2014-01-01

An average PCE of 4.2% for all-polymer solar cells from 20 devices with an average J SC of 8.8 mA cm-2 are obtained with a donor-acceptor pair despite a low LUMO-LUMO energy offset of less than 0.1 eV. Incorporation of polystyrene side chains into the donor polymer is found to assist in reducing the phase separation domain length scale, and results in more than 20% enhancement of PCE. We observe a direct correlation between the short circuit current (J SC) and the length scale of BHJ phase separation, which is obtained by resonance soft X-ray scattering. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
High Performance All-Polymer Solar Cell via Polymer Side-Chain Engineering

KAUST Repository

Zhou, Yan

2014-03-24

An average PCE of 4.2% for all-polymer solar cells from 20 devices with an average J SC of 8.8 mA cm-2 are obtained with a donor-acceptor pair despite a low LUMO-LUMO energy offset of less than 0.1 eV. Incorporation of polystyrene side chains into the donor polymer is found to assist in reducing the phase separation domain length scale, and results in more than 20% enhancement of PCE. We observe a direct correlation between the short circuit current (J SC) and the length scale of BHJ phase separation, which is obtained by resonance soft X-ray scattering. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Associate host in single-layer co-host polymer electrophosphorescent devices

International Nuclear Information System (INIS)

Wang Yuanmin; Teng Feng; Feng Bin; Wang Yongsheng; Xu Xurong

2006-01-01

The definition and role of 'host' in polymer LED materials are studied in the present work. 'Primary host' and 'associate host' have been proposed and the rules of how to select an associate host are reported. Based on our experiments and the analysis of the energy scheme of the devices, we suggest that the values of the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) are critical determinant in selecting a suitable associate host. On one hand, the associate host should be a hole-blocking material. This can confine the excitons in the active layer. On the other hand, the associate host should have a suitable LUMO that is convenient for electrons to transport
Energy Conservation Analysis and Control of Hybrid Active Semiactive Suspension with Three Regulating Damping Levels

Directory of Open Access Journals (Sweden)

Long Chen

2016-01-01

Full Text Available Active suspension has not been popularized for high energy consumption. To address this issue, this paper introduces the concept of a new kind of suspension. The linear motor is considered to be integrated into an adjustable shock absorber to form the hybrid active semiactive suspension (HASAS. To realize the superiority of HASAS, its energy consumption and regeneration mechanisms are revealed. And the system controller which is composed of linear quadratic regulator (LQR controller, mode decision and switch controller, and the sliding mode control based thrust controller is developed. LQR controller is designed to maintain the suspension control objectives, while mode decision and switch controller decides the optimal damping level to tune motor thrust. The thrust controller ensures motor thrust tracking. An adjustable shock absorber with three regulating levels to be used in HASAS is trial produced and tested to obtain its working characteristics. Finally, simulation analysis is made with the experimental three damping characteristics. The impacts of adjustable damping on the motor force and energy consumption are investigated. Simulation results demonstrate the advantages of HASAS in energy conservation with various suspension control objectives. Even self-powered active control and energy regenerated to the power source can be realized.
Delayed Dopamine Signaling of Energy Level Builds Appetitive Long-Term Memory in Drosophila

OpenAIRE

Pierre-Yves Musso; Paul Tchenio; Thomas Preat

2015-01-01

Sensory cues relevant to a food source, such as odors, can be associated with post-ingestion signals related either to food energetic value or toxicity. Despite numerous behavioral studies, a global understanding of the mechanisms underlying these long delay associations remains out of reach. Here, we demonstrate in Drosophila that the long-term association between an odor and a nutritious sugar depends on delayed post-ingestion signaling of energy level. We show at the neural circuit level t...
How the charge-neutrality level of interface states controls energy level alignment in cathode contacts of organic bulk-heterojunction solar cells.

Science.gov (United States)

Guerrero, Antonio; Marchesi, Luís F; Boix, Pablo P; Ruiz-Raga, Sonia; Ripolles-Sanchis, Teresa; Garcia-Belmonte, Germà; Bisquert, Juan

2012-04-24

Electronic equilibration at the metal-organic interface, leading to equalization of the Fermi levels, is a key process in organic optoelectronic devices. How the energy levels are set across the interface determines carrier extraction at the contact and also limits the achievable open-circuit voltage under illumination. Here, we report an extensive investigation of the cathode energy equilibration of organic bulk-heterojunction solar cells. We show that the potential to balance the mismatch between the cathode metal and the organic layer Fermi levels is divided into two contributions: spatially extended band bending in the organic bulk and voltage drop at the interface dipole layer caused by a net charge transfer. We scan the operation of the cathode under a varied set of conditions, using metals of different work functions in the range of ∼2 eV, different fullerene acceptors, and several cathode interlayers. The measurements allow us to locate the charge-neutrality level within the interface density of sates and calculate the corresponding dipole layer strength. The dipole layer withstands a large part of the total Fermi level mismatch when the polymer:fullerene blend ratio approaches ∼1:1, producing the practical alignment between the metal Fermi level and the charge-neutrality level. Origin of the interface states is linked with fullerene reduced molecules covering the metal contact. The dipole contribution, and consequently the band bending, is highly sensitive to the nature and amount of fullerene molecules forming the interface density of states. Our analysis provides a detailed picture of the evolution of the potentials in the bulk and the interface of the solar cell when forward voltage is applied or when photogeneration takes place.
African high-level regional meeting on energy and sustainable development. Proceedings

Energy Technology Data Exchange (ETDEWEB)

Wamukonya, N [UNEP Collaborating Centre on Energy and Environment (Denmark)

2001-07-01

The United Nations Environment Programme (UNEP) jointly with the Government of Kenya and the UN Department for Economic and Social Affairs (DESA) organised the 'African High-Level Regional Meeting on Energy and Sustainable Development' in Januar 2001 at UNEP headquarters in Nairobi, Kenya. The purpose was to support the preparations for CSD 9 and enable African countries to discuss key issues related to energy for sustainable development in their regional context. This report presents the technical statements and papers prepared for the technical workshop. As the reader will quickly notice, the papers reflect the views of the range of experts who participated. Speakers and participants came from ministries or agencies dealing with energy issues, rural development and finance institutions, utilities, private enterprises, NGOs, and research institutions. The papers follow the thermes identified for the CSD 9 session but provide an Africa-specific perspective. In the region, increased access to energy is clearly still a major development issue and has strong links to another key theme - rural energy. A number of papers address these issues from the woodfuel or biomass side, as the majority of the rural population in African countries relies on this energy source and will continue to do so for the foreseeable future. At the same time, improved access to commercial energy forms, particularly through rural electrification programmes, received much attention and several papers present new approaches and experience gained in this area. On the commercial energy supply side the major challenge facing most African countries is the need to reform institutional structures, especially in the power sector. These reforms are generally part of larger economic reform packages promoted by the World Bank, International Monetary Fund, and other financial institutions. In the energy sector the reform process offers an opportunity to introduce more efficiency and competition but it must
Effects of inclusion level on nutrient digestibility and energy content of wheat middlings and soya bean meal for growing pigs.

Science.gov (United States)

Huang, Qiang; Piao, Xiangshu; Liu, Ling; Li, Defa

2013-01-01

Two experiments were conducted to determine the effects of inclusion level of wheat middlings and soya bean meal on apparent total tract digestibility (ATTD) of energy and chemical components of these ingredients in growing pigs. Furthermore, the effects of the inclusion level on their contents of digestible energy (DE) and metabolisable energy (ME) were also determined by the difference method. In Experiment 1, six diets were fed to 36 growing pigs according to a completely randomised design. The basal diet was a corn-soya bean meal diet while the other five diets contained 9.6%, 19.2%, 28.8%, 38.4% or 48.0% of wheat middlings added at the expense of corn and soya bean meal. The measured digestibility of energy and most nutrients of wheat middlings increased (p soya bean meal (22.2% and 33.6%). The content of DE in soya bean meal did not differ at 22.2% and 33.6% inclusion levels (16.2 and 16.3 MJ/kg DM, respectively), but the digestibility of dry matter (DM), organic matter and carbohydrates was increased at a higher inclusion level (p soya bean meal and wheat middlings was affected by their dietary inclusion levels. For soya bean meal, the estimated energy contents was independent of its inclusion level, but not for wheat middlings. Therefore, the inclusion level of wheat middlings has to be considered for estimating their energy value.
Size-dependent energy levels of InSb quantum dots measured by scanning tunneling spectroscopy.

Science.gov (United States)

Wang, Tuo; Vaxenburg, Roman; Liu, Wenyong; Rupich, Sara M; Lifshitz, Efrat; Efros, Alexander L; Talapin, Dmitri V; Sibener, S J

2015-01-27

The electronic structure of single InSb quantum dots (QDs) with diameters between 3 and 7 nm was investigated using atomic force microscopy (AFM) and scanning tunneling spectroscopy (STS). In this size regime, InSb QDs show strong quantum confinement effects which lead to discrete energy levels on both valence and conduction band states. Decrease of the QD size increases the measured band gap and the spacing between energy levels. Multiplets of equally spaced resonance peaks are observed in the tunneling spectra. There, multiplets originate from degeneracy lifting induced by QD charging. The tunneling spectra of InSb QDs are qualitatively different from those observed in the STS of other III-V materials, for example, InAs QDs, with similar band gap energy. Theoretical calculations suggest the electron tunneling occurs through the states connected with L-valley of InSb QDs rather than through states of the Γ-valley. This observation calls for better understanding of the role of indirect valleys in strongly quantum-confined III-V nanomaterials.
Impacts of government subsidies on pricing and performance level choice in Energy Performance Contracting: A two-step optimal decision model

International Nuclear Information System (INIS)

Lu, Zhijian; Shao, Shuai

2016-01-01

Highlights: • An ESCO optimal decision model considering governmental subsidies is proposed. • Optimal price and performance level are deduced via a two-stage model. • Demand, profit, and performance level increase with increasing subsidies. • ESCO’s market strategy should firstly focus on high energy consumption industries. • Governmental subsidies standard in different industries should be differentiated. - Abstract: Government subsidies generally play a crucial role in pricing and the choice of performance levels in Energy Performance Contracting (EPC). However, the existing studies pay little attention to how the Energy Service Company (ESCO) prices and chooses performance levels for EPC with government subsidies. To fill such a gap, we propose a joint optimal decision model of pricing and performance level in EPC considering government subsidies. The optimization of the model is achieved via a two-stage process. At the first stage, given a performance level, ESCOs choose the best price; and at the second stage, ESCOs choose the optimal performance level for the optimal price. Furthermore, we carry out a numerical analysis to illuminate such an optimal decision mechanism. The results show that both price sensitivity and performance level sensitivity have significant effects on the choice of performance levels with government subsidies. Government subsidies can induce higher performance levels of EPC, the demand for EPC, and the profit of ESCO. We suggest that ESCO’s market strategy should firstly focus on high energy consumption industries with government subsidies and that government subsidies standard adopted in different industries should be differentiated according to the market characteristics and energy efficiency levels of various industries.

Effects of dietary protein levels during rearing and dietary energy levels during lay on body composition and reproduction in broiler breeder females.

Science.gov (United States)

van Emous, R A; Kwakkel, R P; van Krimpen, M M; Hendriks, W H

2015-05-01

A study with a 2 × 3 × 2 factorial arrangement was conducted to determine the effects of 2 dietary protein levels (high = CPh and low = CPl) during rearing, 3 dietary energy levels (3,000, MEh1; 2,800, MEs1; and 2,600, MEl1, kcal/kg AMEn, respectively) during the first phase of lay, and 2 dietary energy levels (2,800, MEs2; and 3,000, MEh2, kcal/kg AMEn, respectively) during the second phase of lay on body composition and reproduction in broiler breeders. No meaningful interactions for energy and protein treatments within the different phases of the study were found and, therefore, this paper focusses on the main effects. Pullets fed the CPl diet had a 12.8% higher feed intake, 14% lower breast muscle, and 97% higher abdominal fat pad portion at 22 wk age. The increased abdominal fat pad and decreased breast muscle of the CPl compared to the CPh birds increased hatchability during the first phase of lay, due to a decreased embryonic mortality between d 10 to 21 of incubation, and increased egg production during the second phase of lay. Feeding birds the MEh1 and MEl1 diets slightly decreased egg production compared to the MEs1 birds. Birds fed the MEh1 diet showed a higher mortality compared to the birds fed the MEs1 and MEl1 diets. Feeding birds the MEh2 diet did not affect egg production, increased hatchability of fertile eggs, decreased embryonic mortality between d 3 to 21 of incubation, and increased the number of first-grade chicks. It was concluded that a low-protein diet during rearing changed body composition with positive effects on incubation traits during the first phase of lay and improved egg production during the second phase of lay in broiler breeders. A high-energy or low-energy diet compared to a standard diet during the first phase of lay slightly decreased total and settable egg numbers while a high-energy diet during the second phase of lay increased hatchability and number of saleable chicks. © 2015 Poultry Science Association Inc.
Dynamics of the central phenylene ring torsional motion in halogenated phenylene ethynylene oligomers

Energy Technology Data Exchange (ETDEWEB)

Pejov, Ljupco [Institute of Chemistry, Department of Physical Chemistry, SS. Cyril and Methodius University, Arhimedova 5, P.O. Box 162, 1000 Skopje(Macedonia, The Former Yugoslav Republic of)], E-mail: ljupcop@iunona.pmf.ukim.edu.mk; La Rosa, Manuela [PST Group- M6, STMicroelectronics, Stradale Primosole 50, 95121 Catania (Italy); Kocarev, Ljupco [Institute for Nonlinear Science, University of California, San Diego 9500 Gilman, Drive, La Jolla, CA 92093-0402 (United States); Macedonian Academy of Sciences and Arts, bul. Krste Misirkov 2, P.O. Box 428, 1000 Skopje (Macedonia, The Former Yugoslav Republic of)

2007-11-09

The dynamics of intramolecular torsional motion of central phenylene ring in a series of phenylene ethynylene oligomer derivatives was investigated. On the basis of calculated hindered rotational potentials corresponding to this motion, the torsional energy levels were obtained by solving the torsional Schroedinger equation. Subsequently, the torsional correlation time and transition probability was computed within the Bloembergen-Purcell-Pound (BPP) formalism, considering both the classical and quantum mechanical tunneling contributions to the intramolecular rotation. The results were interpreted in the context of molecular conductivity switching behavior of the considered series of compounds. Also some other parameters relevant to molecular admittance were calculated, such as the HOMO-LUMO energy difference and the spatial extent of the frontier molecular orbitals. Classical electrostatic arguments were applied to understand the physical basis of the conformational stability differences in the studied compounds. It was found that halogenation of the central phenylene ring may be used for fine-tuning of molecular conduction behavior, in the sense of modulating the HOMO-LUMO energy difference, the spatial extent of frontier MOs, as well as the barrier height to torsional motion of the central phenylene ring. The time scale of the temperature induced stochastic conformational switching between the 'on' and 'off' states, along with the corresponding transition probability could be varied by an order of magnitude upon halogenation of the central phenylene ring. The tunneling contributions to the torsional correlation time were found to be of minor importance in this context, and this quantity may be quite correctly estimated with the classical BPP approach.
Dynamics of the central phenylene ring torsional motion in halogenated phenylene ethynylene oligomers

International Nuclear Information System (INIS)

Pejov, Ljupco; La Rosa, Manuela; Kocarev, Ljupco

2007-01-01

The dynamics of intramolecular torsional motion of central phenylene ring in a series of phenylene ethynylene oligomer derivatives was investigated. On the basis of calculated hindered rotational potentials corresponding to this motion, the torsional energy levels were obtained by solving the torsional Schroedinger equation. Subsequently, the torsional correlation time and transition probability was computed within the Bloembergen-Purcell-Pound (BPP) formalism, considering both the classical and quantum mechanical tunneling contributions to the intramolecular rotation. The results were interpreted in the context of molecular conductivity switching behavior of the considered series of compounds. Also some other parameters relevant to molecular admittance were calculated, such as the HOMO-LUMO energy difference and the spatial extent of the frontier molecular orbitals. Classical electrostatic arguments were applied to understand the physical basis of the conformational stability differences in the studied compounds. It was found that halogenation of the central phenylene ring may be used for fine-tuning of molecular conduction behavior, in the sense of modulating the HOMO-LUMO energy difference, the spatial extent of frontier MOs, as well as the barrier height to torsional motion of the central phenylene ring. The time scale of the temperature induced stochastic conformational switching between the 'on' and 'off' states, along with the corresponding transition probability could be varied by an order of magnitude upon halogenation of the central phenylene ring. The tunneling contributions to the torsional correlation time were found to be of minor importance in this context, and this quantity may be quite correctly estimated with the classical BPP approach
Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface.

Science.gov (United States)

Yu, Hua-Gen; Han, Huixian; Guo, Hua

2016-04-14

Vibrational energy levels of the ammonium cation (NH4(+)) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4(+) and ND4(+) exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).
Shell-Tunneling Spectroscopy of the Single-Particle Energy Levels of Insulating Quantum Dots

NARCIS (Netherlands)

Bakkers, E.P.A.M.; Hens, Z.; Zunger, A.; Franceschetti, A; Kouwenhoven, L.P.; Gurevich, L.; Vanmaekelbergh, D.

2001-01-01

The energy levels of CdSe quantum dots are studied by scanning tunneling spectroscopy. By varying the tip-dot distance, we switch from "shell-filling" spectroscopy (where electrons accumulate in the dot and experience mutual repulsion) to "shell-tunneling" spectroscopy (where electrons tunnel, one
Effects of pairing correlation on nuclear level density parameter and nucleon separation energy

International Nuclear Information System (INIS)

Rajesekaran, T.R.; Selvaraj, S.

2002-01-01

A systematic study of effects of pairing correlations on nuclear level density parameter 'a' and neutron separation energy S N is presented for 152 Gd using statistical theory of nuclei with deformation, collective and noncollective rotational degrees of freedom, shell effects, and pairing correlations
Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?

Science.gov (United States)

Farrow, M R; Chow, Y; Woodley, S M

2014-10-21

The atomic structure of inorganic nanoclusters obtained via a search for low lying minima on energy landscapes, or hypersurfaces, is reported for inorganic binary compounds: zinc oxide (ZnO)n, magnesium oxide (MgO)n, cadmium selenide (CdSe)n, and potassium fluoride (KF)n, where n = 1-12 formula units. The computational cost of each search is dominated by the effort to evaluate each sample point on the energy landscape and the number of required sample points. The effect of changing the balance between these two factors on the success of the search is investigated. The choice of sample points will also affect the number of required data points and therefore the efficiency of the search. Monte Carlo based global optimisation routines (evolutionary and stochastic quenching algorithms) within a new software package, viz. Knowledge Led Master Code (KLMC), are employed to search both directly and after pre-screening on the DFT energy landscape. Pre-screening includes structural relaxation to minimise a cheaper energy function - based on interatomic potentials - and is found to improve significantly the search efficiency, and typically reduces the number of DFT calculations required to locate the local minima by more than an order of magnitude. Although the choice of functional form is important, the approach is robust to small changes to the interatomic potential parameters. The computational cost of initial DFT calculations of each structure is reduced by employing Gaussian smearing to the electronic energy levels. Larger (KF)n nanoclusters are predicted to form cuboid cuts from the rock-salt phase, but also share many structural motifs with (MgO)n for smaller clusters. The transition from 2D rings to 3D (bubble, or fullerene-like) structures occur at a larger cluster size for (ZnO)n and (CdSe)n. Differences between the HOMO and LUMO energies, for all the compounds apart from KF, are in the visible region of the optical spectrum (2-3 eV); KF lies deep in the UV region
Synthesis, characterization, X-ray crystal structure and DFT calculations of 4-([2,2':6',2''-terpyridin]- 4'-ylphenol

Directory of Open Access Journals (Sweden)

Cesar Sierra

2018-01-01

intraligand charge transfer character (ICT, while the high-energy band is a common feature of π-π* transitions of the Tpy moiety. The S1→S0 emission transition also has an ICT character, with a 90% contribution from the HOMO→LUMO transitions.
Innovations in Multi-Level Governance for Energy Efficiency

Energy Technology Data Exchange (ETDEWEB)

NONE

2009-07-01

Recent IEA analysis highlights member countries' significant progress with developing energy efficiency policy (International Energy Agency 2009). The 28 member countries of the IEA are engaged in promoting innovative financial instruments, energy efficiency strategies and action plans. They are designing policies to promote energy efficiency in buildings, the adoption of standby power, the phase out of inefficient lighting, proper tyre-inflation and related policies, and energy efficiency in utilities.
Innovations in Multi-Level Governance for Energy Efficiency

Energy Technology Data Exchange (ETDEWEB)

NONE

2009-07-01

Recent IEA analysis highlights member countries' significant progress with developing energy efficiency policy (International Energy Agency 2009). The 28 member countries of the IEA are engaged in promoting innovative financial instruments, energy efficiency strategies and action plans. They are designing policies to promote energy efficiency in buildings, the adoption of standby power, the phase out of inefficient lighting, proper tyre-inflation and related policies, and energy efficiency in utilities.
Energy information needs for U. S. state-level policy making: Minimal data requirements during normal and emergency periods

Energy Technology Data Exchange (ETDEWEB)

Barkenbus, J.N.; Leff, H.S.

1983-01-01

Since the oil embargo of 1973, state governments have increased their efforts to track and understand energy flows within their boundaries. There is a commonly perceived need to comprehend the status of present and expected future energy availability, demand, and price and to be prepared to exercise responsible and effective management during energy emergencies. This responsibility has brought with it new needs for accurate and timely state-level information on energy transactions and the external parameters that effect energy availability and disposition. What energy data are needed by a state, regardless of its idiosyncracies, during both normal and energy emergency periods, and to what extent are these data available now. The authors find that needed ongoing (core) data are only partially available at present, and that emergency data can be obtained only with a carefully planned monitoring program that can be fitted to specific emergency conditions. Overall, this paper provides a realistic assessment of the state-level energy data needed to provide state policy makers with sufficient information to make considered judgments.
Probing the Energy Level Alignment and the Correlation with Open-Circuit Voltage in Solution-Processed Polymeric Bulk Heterojunction Photovoltaic Devices.

Science.gov (United States)

Yang, Qing-Dan; Li, Ho-Wa; Cheng, Yuanhang; Guan, Zhiqiang; Liu, Taili; Ng, Tsz-Wai; Lee, Chun-Sing; Tsang, Sai-Wing

2016-03-23

Energy level alignment at the organic donor and acceptor interface is a key to determine the photovoltaic performance in organic solar cells, but direct probing of such energy alignment is still challenging especially for solution-processed bulk heterojunction (BHJ) thin films. Here we report a systematic investigation on probing the energy level alignment with different approaches in five commonly used polymer:[6,6]-phenyl-C71-butyric acid methyl ester (PCBM) BHJ systems. We find that by tuning the weight ratio of polymer to PCBM the electronic features from both polymer and PCBM can be obtained by photoemission spectroscopy. Using this approach, we find that some of the BHJ blends simply follow vacuum level alignment, but others show strong energy level shifting as a result of Fermi level pinning. Independently, by measuring the temperature-dependent open-circuit voltage (VOC), we find that the effective energy gap (Eeff), the energy difference between the highest occupied molecular orbital of the polymer donor (EHOMO-D) and lowest unoccupied molecular orbital of the PCBM acceptor (ELUMO-A), obtained by photoemission spectroscopy in all polymer:PCBM blends has an excellent agreement with the extrapolated VOC at 0 K. Consequently, the photovoltage loss of various organic BHJ photovoltaic devices at room temperature is in a range of 0.3-0.6 V. It is believed that the demonstrated direct measurement approach of the energy level alignment in solution-processed organic BHJ will bring deeper insight into the origin of the VOC and the corresponding photovoltage loss mechanism in organic photovoltaic cells.
Telemedical assessment of the level of energy expenditure in overweight and obese individuals.

Science.gov (United States)

Saran, Tomasz; Owoc, Jakub; Owoc, Alfred; Bojar, Iwona

2017-01-01

Increasing the energy expenditure above the elementary level of metabolism by undertaking regular physical activity causes body mass reduction and its maintenance at a healthy level. To remote assessment of the level of physical activity in a group of overweight and obese individuals. The research was conducted in the Department of Rehabilitation at the Institute of Rural Health, Lublin, Poland, and included a group of 514 volunteers of both genders (38 ±12 years). The examined group was divided into three subgroups depending on the body mass index (BMI) level (I - normal, II - overweight, III - obese). The level of physical activity at home was assessed based of the short version of the International Physical Activity Questionnaire (IPAQ), conducted by means of a mobile application, and was compared with data registered by the accelerometer of a smartphone. The IPAQ-assessed level of the physical activity expressed in MET-min/week amounted to the following values: group I: 5190.38 ±6629.84, group II: 5099.53 ±6380.97, group III: 3939.31 ±4000.73; and the caloric cost (cal × week -1 ) amounted to: group I: 5825.47 ±7512.99, group II: 7204.09 ±9187.96), and group III: 7002.10 ±7296.22. Registered levels of physical activity (MET-min/week) were lower than IPAQ-assessed: in group I (3741.24 ±3958.29), in group II (2447.72 ±2156.44) and in group III (1927.42 ±1790.85) (p < 0.05). The average values of energy expenditure showed a declining tendency, together with an increase in the BMI. On the other hand, the total weekly caloric cost showed the lowest average values in the group with normal body mass.
Effect of the Alkyl Chain Length Incorporated into Donor Part on the Optoelectronic Properties of the Carbazole Based Dyes: Theoretical Study

Directory of Open Access Journals (Sweden)

Souad El Mzioui

2017-12-01

Full Text Available In this paper, we report a theoretical study using density functional theory (DFT and time-dependent (TD-DFT for R-D-π-A systems with various alkyl chains (R. Results show that the LUMO of the dye lies above the semiconductor conduction band, promoting the injection of electrons; the lower HOMO level promotes dye regeneration. The incorporation of methyl chain (CH3 has a significant reduction in the gap energy, improved red-shift absorption spectrum and increase the molar extinction coefficient at the maximum absorption wavelength compared to D. While, the increase in alkyl chain length from C2H5 to C6H13 present a relatively reduce of gap energies, low effect on the wavelength (438 nm and converged excitation energies. DOI: http://dx.doi.org/10.17807/orbital.v9i5.1003
Effects of Seismological and Soil Parameters on Earthquake Energy demand in Level Ground Sand Deposits

Science.gov (United States)

nabili, sara; shahbazi majd, nafiseh

2013-04-01

any specified level were estimated by three several method including the strain energy in which is the areas of hysteresis loops, the arias intensity and the kinetic energy computed from the acceleration time histories at its corresponding level. Finally, the dependency of the demand energy to the soil and seismological parameters was shown by means of several diagrams.
Thermodynamic analysis of load-leveling hyper energy converting and utilization system

International Nuclear Information System (INIS)

Kiani, Behdad; Akisawa, Atsushi; Kashiwagi, Takao

2008-01-01

Load-leveling hyper energy converting and utilization system (LHECUS) is a hybrid cycle which utilizes ammonia-water mixture as the working fluid in a combined power generation and refrigeration cycle. The power generation cycle functions as a Kalina cycle and an absorption refrigeration cycle is combined with it as a bottoming cycle. LHECUS is designed to utilize the waste heat from industry to produce cooling and power simultaneously. The refrigeration effect can be either transported to end-use sectors by means of a solution transportation absorption chiller (STA) as solution concentration difference or stored for demand load leveling. This paper shows a simulation of the LHECUS cycle. A computer model was written to balance the cycle and key parameters for optimizing the cycle were identified
Investigation of the electron dynamics at the PTCDA/Ag(111)-interface; Untersuchung der Elektronendynamik an der PTCDA-Ag (111) - Grenzflaeche

Energy Technology Data Exchange (ETDEWEB)

Schwalb, Christian

2008-12-17

In this work the electron dynamics at the PTCDA/Ag(111) interface have been studied with time- and angleresolved Two-photon photoemission (2PPE) as well as time-resolved photoluminescence (PL). The first part of this work concentrates on the characterization of an unoccupied electronic state, that develops 0.6 eV above the Fermi level due to the adsorption of the PTCDA molecules, whereas the shockley surface state of the clean surface vanishes. The measurements clearly identify this state as an interface state that is located between the metal surface and the first layer of the molecules. Dispersion measurements yield an effective mass of this state of 0.39 m{sub e} at the Gamma-point and show backfolding at the zone boundaries of the rectangular PTCDA unit cell. Time-resolved measurements show a surprisingly short lifetime of t=54 fs, clearly indicating a strong coupling of the state with the metal. This behaviour can be explained by a shift of the shockley surface state. This for the clean Ag(111)-surface normally occupied state shifts above the Fermi level because of the highly polarizable PTCDA molecules. Calculations with a one dimensional model potential support this interpretation. Angleresolved lifetime measurements as a function of parallel momentum show a correlation of the decay dynamics of the interface state with the measured bandstructure. The observed drop of the lifetime for larger parallel momentum is significantly smaller as expected for the pure shockley state. This behaviour can be explained due to a hybridisation of the shockley state with the LUMO+1 of the first PTCDA monolayer for k parallel >>0. The second part of this work deals with the intramolecular excitation at the PTCDA/Ag(111) interface after excitation with laser pulses with 2.33 eV and 4.66 eV photon energy. Time-resolved photoluminescence measurements show a strong rise in the PL-lifetime as a function of PTCDA coverage, that can be explained by an increase in the crystallinity of
Effects of different dietary protein levels during rearing and different dietary energy levels during lay on behaviour and feather cover in broiler breeder females

NARCIS (Netherlands)

Emous, Van Rick A.; Kwakkel, René; Krimpen, van Marinus; Hendriks, Wouter

2015-01-01

An experiment was conducted to determine the effects of different dietary protein levels during rearing and different dietary energy levels during lay on behaviour and feather cover in broiler breeder females. A 2×3×2 factorial arrangement of treatments was used. A total of 2880 Ross 308
Substrate dependence of energy level alignment at the donor-acceptor interface in organic photovoltaic devices

International Nuclear Information System (INIS)

Zhou, Y.C.; Liu, Z.T.; Tang, J.X.; Lee, C.S.; Lee, S.T.

2009-01-01

The interface energy level alignment between copper phthalocyanine (CuPC) and fullerene (C60), the widely studied donor-acceptor pair in organic photovoltaics (OPVs), on indium-tin oxide (ITO) and Mg substrate was investigated. The CuPC/C60 interface formed on ITO shows a nearly common vacuum level, but a dipole and band bending exist, resulting in a 0.8 eV band offset at the same interface on Mg. This observation indicates that the energy difference between the highest occupied molecular orbital of CuPC and the lowest unoccupied molecular orbital of C60, which dictates the open circuit voltage of the CuPC/C60 OPV, can be tuned by the work function of the substrate. Furthermore, the substrate effect on the energy alignment at the donor/acceptor interface can satisfactorily explain that a device with an anode of a smaller work function can provide a higher open circuit voltage.
Growth performance of native goats fed diets containing different levels of energy

Directory of Open Access Journals (Sweden)

Lígia Maria Gomes Barreto

2012-03-01

Full Text Available Castrated male goats (n = 40 of the Moxotó (n = 20 and Canindé (n = 20 breeds with an average weight of 15.3 kg were studied to determine intake, nutrient digestibility and weight gain for two diets with different energy levels. The experiment utilized a 2 × 2 factorial arrangement (two breeds and two diets, in which goats were randomly allocated. A diet of low energy density and a forage:concentrate ratio of 70:30 was utilized along with a diet of high energy density and a forage:concentrate ratio of 35:64. To determine the nutrient intake and digestibility, at the end of the experiment, goats were kept in metabolism cages for a period of 15 days. Weighing of the goats was conducted weekly over a period of 90 days. The goats that were fed a diet of high energy density displayed significantly increased consumption of metabolic fractions, with the exception of dry matter and neutral detergent fiber, when compared with those fed a diet of low energy density. The lack of difference in dry matter and neutral detergent fiber intake indicated that goats have a high digestive capacity for the diet containing a greater quantity of Maniçoba hay. Weight gain was significantly greater for those on the diet of greater energy density. Among the breeds, Canindé goats recorded the highest average consumption and weight gain. Coefficients of digestibility were significantly greater for the more energy dense diet, with no difference between breeds. Regardless of diet, the Canindé breed shows greater weight gain than the Moxotó breed.

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