WorldWideScience

Sample records for initio potential energy

  1. Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface

    International Nuclear Information System (INIS)

    Nakayama, Akira; Taketsugu, Tetsuya; Shiga, Motoyuki

    2009-01-01

    Efficiency of the ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo methods is enhanced by employing an auxiliary potential energy surface that is used to update the system configuration via molecular dynamics scheme. As a simple illustration of this method, a dual-level approach is introduced where potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods. (author)

  2. Morphing ab initio potential energy curve of beryllium monohydride

    Czech Academy of Sciences Publication Activity Database

    Špirko, Vladimír

    2016-01-01

    Roč. 330, Dec (2016), s. 89-95 ISSN 0022-2852 Institutional support: RVO:61388963 Keywords : beryllium monohydride * potential energy function * reduced potential * homotopic morphing Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.618, year: 2016

  3. Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

    DEFF Research Database (Denmark)

    Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

    2012-01-01

    to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data. (C) 2012 American......We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set...... extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect...

  4. An ab initio potential energy surface for the reaction N+ + H2→ NH+ + H

    International Nuclear Information System (INIS)

    Gittins, M.A.; Hirst, D.M.

    1975-01-01

    Preliminary results of ab initio unrestricted Hartree-Fock calculations for the potential energy surface for the reaction N + + H 2 →NH + + H are reported. For the collinear approach of N + to H 2 , the 3 Σ - surface has no activation barrier and has a shallow well (ca.1eV). For perpendicular approach (Csub(2V)symmetry) the 3 B 2 states is of high energy, the 3 A 2 state has a shallow well but as the bond angle increases the 3 B 1 states decreases in energy to become the state of lowest energy. Neither the collinear nor the perpendicular approaches give adiabatic pathways to the deep potential well of 3 B 1 (HNH) + . (auth.)

  5. Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2015-06-28

    We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N2O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N2O-N2O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N2O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

  6. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    Science.gov (United States)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-01

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  7. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    International Nuclear Information System (INIS)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-01-01

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S 0 ) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm −1 . The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm −1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction

  8. Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide.

    Science.gov (United States)

    Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

    2011-08-14

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid hydrogen sulfide molecules was determined from high-level quantum-mechanical ab initio computations. A total of 4016 points for 405 different angular orientations of two molecules were calculated utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory and extrapolating the calculated interaction energies to the complete basis set limit. An analytical site-site potential function with eleven sites per hydrogen sulfide molecule was fitted to the interaction energies. The PES has been validated by computing the second pressure virial coefficient, shear viscosity, thermal conductivity and comparing with the available experimental data. The calculated values of volume viscosity were not used to validate the potential as the low accuracy of the available data precluded such an approach. The second pressure virial coefficient was evaluated by means of the Takahashi and Imada approach, while the transport properties, in the dilute limit, were evaluated by utilizing the classical trajectory method. In general, the agreement with the primary experimental data is within the experimental error for temperatures higher than 300 K. For lower temperatures the lack of reliable data indicates that the values of the second pressure virial coefficient and of the transport properties calculated in this work are currently the most accurate estimates for the thermophysical properties of hydrogen sulfide.

  9. Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

    Science.gov (United States)

    Schwenke, David W.; Jaffe, Richard L.; Chaban, Galina M.

    2016-01-01

    We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.

  10. Ab initio study on stacking sequences, free energy, dynamical stability and potential energy surfaces of graphite structures

    International Nuclear Information System (INIS)

    Anees, P; Valsakumar, M C; Chandra, Sharat; Panigrahi, B K

    2014-01-01

    Ab initio simulations have been performed to study the structure, energetics and stability of several plausible stacking sequences in graphite. These calculations suggest that in addition to the standard structures, graphite can also exist in AA-simple hexagonal, AB-orthorhombic and ABC-hexagonal type stacking. The free energy difference between these structures is very small (∼1 meV/atom), and hence all the structures can coexist from purely energetic considerations. Calculated x-ray diffraction patterns are similar to those of the standard structures for 2θ ⩽ 70°. Shear elastic constant C 44 is negative in AA-simple hexagonal, AB-orthorhombic and ABC-hexagonal structures, suggesting that these structures are mechanically unstable. Phonon dispersions show that the frequencies of some modes along the Γ–A direction in the Brillouin zone are imaginary in all of the new structures, implying that these structures are dynamically unstable. Incorporation of zero point vibrational energy via the quasi-harmonic approximation does not result in the restoration of dynamical stability. Potential energy surfaces for the unstable normal modes are seen to have the topography of a potential hill for all the new structures, confirming that all of the new structures are inherently unstable. The fact that the potential energy surface is not in the form of a double well implies that the structures are linearly as well as globally unstable. (paper)

  11. D2 dissociative adsorption on and associative desorption from Si(100): Dynamic consequences of an ab initio potential energy surface

    DEFF Research Database (Denmark)

    Luntz, A. C.; Kratzer, Peter

    1996-01-01

    favors the symmetric one. Under the conditions of many experiments, either could dominate. The calculations show quite weak dynamic coupling to the Si lattice for both paths, i.e., weak surface temperature dependences to dissociation and small energy loss to the lattice upon desorption......Dynamical calculations are reported for D-2 dissociative chemisorption on and associative desorption from a Si(100) surface. These calculations use the dynamically relevant effective potential which is based on an ab initio potential energy surface for the ''pre-paired'' species. Three coordinates...

  12. The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.

    Science.gov (United States)

    Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

    2010-06-07

    The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

  13. The interaction of MnH(X 7Σ+) with He: Ab initio potential energy surface and bound states

    Science.gov (United States)

    Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

    2010-06-01

    The potential energy surface of the ground state of the He-MnH(X Σ7+) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3e-MnH and H4e-MnH complexes.

  14. Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.

    Science.gov (United States)

    Bettens, Ryan P A

    2003-01-15

    Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.

  15. Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials.

    Science.gov (United States)

    Bistafa, Carlos; Kitamura, Yukichi; Martins-Costa, Marilia T C; Nagaoka, Masataka; Ruiz-López, Manuel F

    2018-05-22

    We describe a method to locate stationary points in the free-energy hypersurface of complex molecular systems using high-level correlated ab initio potentials. In this work, we assume a combined QM/MM description of the system although generalization to full ab initio potentials or other theoretical schemes is straightforward. The free-energy gradient (FEG) is obtained as the mean force acting on relevant nuclei using a dual level strategy. First, a statistical simulation is carried out using an appropriate, low-level quantum mechanical force-field. Free-energy perturbation (FEP) theory is then used to obtain the free-energy derivatives for the target, high-level quantum mechanical force-field. We show that this composite FEG-FEP approach is able to reproduce the results of a standard free-energy minimization procedure with high accuracy, while simultaneously allowing for a drastic reduction of both computational and wall-clock time. The method has been applied to study the structure of the water molecule in liquid water at the QCISD/aug-cc-pVTZ level of theory, using the sampling from QM/MM molecular dynamics simulations at the B3LYP/6-311+G(d,p) level. The obtained values for the geometrical parameters and for the dipole moment of the water molecule are within the experimental error, and they also display an excellent agreement when compared to other theoretical estimations. The developed methodology represents therefore an important step toward the accurate determination of the mechanism, kinetics, and thermodynamic properties of processes in solution, in enzymes, and in other disordered chemical systems using state-of-the-art ab initio potentials.

  16. Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO

    International Nuclear Information System (INIS)

    Conte, Riccardo; Bowman, Joel M.; Houston, Paul L.

    2014-01-01

    A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Phys. Chem. A 116, 5057 (2012)], plus a new permutationally invariant interaction potential based on fitting 12 432 UCCSD(T)-F12a/aVDZ counterpoise-corrected energies. The latter has a total rms fitting error of about 25 cm −1 for fitted interaction energies up to roughly 12 000 cm −1 . Two additional fits are presented. One is a novel very compact permutational invariant representation, which contains terms only involving the Ar-atom distances. The rms fitting error for this fit is 193 cm −1 . The other fit is the widely used pairwise one. The pairwise fit to the entire data set has an rms fitting error of 427 cm −1 . All of these potentials are used in preliminary classical trajectory calculations of energy transfer with a focus on comparisons with the results using the benchmark potential

  17. Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO

    Energy Technology Data Exchange (ETDEWEB)

    Conte, Riccardo, E-mail: riccardo.conte@emory.edu, E-mail: jmbowma@emory.edu; Bowman, Joel M., E-mail: riccardo.conte@emory.edu, E-mail: jmbowma@emory.edu [Department of Chemistry and Cherry L. Emerson Center for Scientific Calculation, Emory University, Atlanta, Georgia 30322 (United States); Houston, Paul L., E-mail: paul.houston@cos.gatech.edu [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

    2014-04-21

    A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Phys. Chem. A 116, 5057 (2012)], plus a new permutationally invariant interaction potential based on fitting 12 432 UCCSD(T)-F12a/aVDZ counterpoise-corrected energies. The latter has a total rms fitting error of about 25 cm{sup −1} for fitted interaction energies up to roughly 12 000 cm{sup −1}. Two additional fits are presented. One is a novel very compact permutational invariant representation, which contains terms only involving the Ar-atom distances. The rms fitting error for this fit is 193 cm{sup −1}. The other fit is the widely used pairwise one. The pairwise fit to the entire data set has an rms fitting error of 427 cm{sup −1}. All of these potentials are used in preliminary classical trajectory calculations of energy transfer with a focus on comparisons with the results using the benchmark potential.

  18. Ab initio potential for solids

    DEFF Research Database (Denmark)

    Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel

    1992-01-01

    . At the most approximate level, the theory is equivalent to the usual effective-medium theory. At all levels of approximation, every term in the total-energy expression is calculated ab initio, that is, without any fitting to experiment or to other calculations. Every step in the approximation procedure can...

  19. Distributed approximating functional fit of the H3 ab initio potential-energy data of Liu and Siegbahn

    International Nuclear Information System (INIS)

    Frishman, A.; Hoffman, D.K.; Kouri, D.J.

    1997-01-01

    We report a distributed approximating functional (DAF) fit of the ab initio potential-energy data of Liu [J. Chem. Phys. 58, 1925 (1973)] and Siegbahn and Liu [ibid. 68, 2457 (1978)]. The DAF-fit procedure is based on a variational principle, and is systematic and general. Only two adjustable parameters occur in the DAF leading to a fit which is both accurate (to the level inherent in the input data; RMS error of 0.2765 kcal/mol) and smooth (open-quotes well-tempered,close quotes in DAF terminology). In addition, the LSTH surface of Truhlar and Horowitz based on this same data [J. Chem. Phys. 68, 2466 (1978)] is itself approximated using only the values of the LSTH surface on the same grid coordinate points as the ab initio data, and the same DAF parameters. The purpose of this exercise is to demonstrate that the DAF delivers a well-tempered approximation to a known function that closely mimics the true potential-energy surface. As is to be expected, since there is only roundoff error present in the LSTH input data, even more significant figures of fitting accuracy are obtained. The RMS error of the DAF fit, of the LSTH surface at the input points, is 0.0274 kcal/mol, and a smooth fit, accurate to better than 1cm -1 , can be obtained using more than 287 input data points. copyright 1997 American Institute of Physics

  20. Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

    National Research Council Canada - National Science Library

    Pai, Sharmila

    1998-01-01

    ... on the potential energy surface were calculated using the 6-31G and 6-311 +Gbasis sets. DFT(B3LYP) geometry optimizations and zero-point corrections for critical points on the potential energy surface were calculated with the 6-31G, 6-311...

  1. Bayesian optimization for constructing potential energy surfaces of polyatomic molecules with the smallest number of ab initio calculations

    Science.gov (United States)

    Vargas-Hernandez, Rodrigo A.; v Krems, Roman

    2017-04-01

    We examine the application of kernel methods of machine learning for constructing potential energy surfaces (PES) of polyatomic molecules. In particular, we illustrate the application of Bayesian optimization with Gaussian processes as an efficient method for sampling the configuration space of polyatomic molecules. Bayesian optimization relies on two key components: a prior over an objective function and a mechanism for sampling the configuration space. We use Gaussian processes to model the objective function and various acquisition functions commonly used in computer science to quantify the accuracy of sampling. The PES is obtained through an iterative process of adding ab initio points at the locations maximizing the acquisition function and re-trainig the Gaussian process with new points added. We sample different PESs with one or many acquisition functions and show how the acquisition functions affect the construction of the PESs.

  2. Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components

    Energy Technology Data Exchange (ETDEWEB)

    Makarewicz, Jan, E-mail: jama@amu.edu.pl; Shirkov, Leonid [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)

    2016-05-28

    The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy D{sub e} of 392 cm{sup −1} is close to that of 387 cm{sup −1} calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, D{sub e} for PAr becomes slightly lower than D{sub e} for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

  3. Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

    International Nuclear Information System (INIS)

    Wang, Yimin; Bowman, Joel M.; Kamarchik, Eugene

    2016-01-01

    We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na + H 2 O, F − H 2 O, and Cl − H 2 O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H 2 O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na + and aVTZ basis for Cl − and F − ), over a large range of distances and H 2 O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

  4. Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yimin, E-mail: yimin.wang@emory.edu; Bowman, Joel M., E-mail: jmbowma@emory.edu [Department of Chemistry, Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States); Kamarchik, Eugene, E-mail: eugene.kamarchik@gmail.com [Quantum Pomegranate, LLC, 2604 Kings Lake Court NE, Atlanta, Georgia 30345 (United States)

    2016-03-21

    We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na{sup +}H{sub 2}O, F{sup −}H{sub 2}O, and Cl{sup −}H{sub 2}O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H{sub 2}O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na{sup +} and aVTZ basis for Cl{sup −} and F{sup −}), over a large range of distances and H{sub 2}O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

  5. Input vector optimization of feed-forward neural networks for fitting ab initio potential-energy databases

    Science.gov (United States)

    Malshe, M.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Komanduri, R.

    2010-05-01

    The variation in the fitting accuracy of neural networks (NNs) when used to fit databases comprising potential energies obtained from ab initio electronic structure calculations is investigated as a function of the number and nature of the elements employed in the input vector to the NN. Ab initio databases for H2O2, HONO, Si5, and H2CCHBr were employed in the investigations. These systems were chosen so as to include four-, five-, and six-body systems containing first, second, third, and fourth row elements with a wide variety of chemical bonding and whose conformations cover a wide range of structures that occur under high-energy machining conditions and in chemical reactions involving cis-trans isomerizations, six different types of two-center bond ruptures, and two different three-center dissociation reactions. The ab initio databases for these systems were obtained using density functional theory/B3LYP, MP2, and MP4 methods with extended basis sets. A total of 31 input vectors were investigated. In each case, the elements of the input vector were chosen from interatomic distances, inverse powers of the interatomic distance, three-body angles, and dihedral angles. Both redundant and nonredundant input vectors were investigated. The results show that among all the input vectors investigated, the set employed in the Z-matrix specification of the molecular configurations in the electronic structure calculations gave the lowest NN fitting accuracy for both Si5 and vinyl bromide. The underlying reason for this result appears to be the discontinuity present in the dihedral angle for planar geometries. The use of trigometric functions of the angles as input elements produced significantly improved fitting accuracy as this choice eliminates the discontinuity. The most accurate fitting was obtained when the elements of the input vector were taken to have the form Rij-n, where the Rij are the interatomic distances. When the Levenberg-Marquardt procedure was modified

  6. State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties

    Science.gov (United States)

    Hellmann, Robert; Jäger, Benjamin; Bich, Eckard

    2017-07-01

    A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.

  7. State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties.

    Science.gov (United States)

    Hellmann, Robert; Jäger, Benjamin; Bich, Eckard

    2017-07-21

    A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.

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

    Czech Academy of Sciences Publication Activity Database

    Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

    2002-01-01

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

  9. Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

    International Nuclear Information System (INIS)

    Ermler, W.C.; Lee, Y.S.; Pitzer, K.S.; Winter, N.W.

    1978-01-01

    Potential energy curves for the ground 1 Σ + /sub g/ state of Xe 2 , the first four states of the Xe + 2 ions, and the eight Xe* 2 excimer states corresponding to the addition of a 6ssigma/sub g/ Rydberg electron to these ion cores have been computed using averaged relativistic effective core potentials (AREP) and the self-consistent field approximation for the valence electrons. The calculations were carried out using the LS-coupling scheme with the effects of spin--orbit coupling included in the resulting potential energy curves using an empirical procedure. A comparison of nonrelativistic and averaged relativistic EP's and subsequent molecular calculations indicates that relativistic effects arising from the mass--velocity and Darwin terms are not important for these properties of Xe 2 molecules. Spectroscopic constants for Xe + 2 are in good agreement with all electron CI calculations suggesting that the computed values for Xe* 2 excimers should be reliable. The lifetime for the O/sub u/ + state of the Xe 2 * is computed to be 5.6 nsec which is in the range of the experimentally determined values

  10. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

    International Nuclear Information System (INIS)

    Li, Jun; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H.; Xie, Daiqian; Guo, Hua

    2015-01-01

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

  11. Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface.

    Science.gov (United States)

    Li, Jun; Guo, Hua

    2018-03-15

    Thermal rate coefficients for the title reaction and its various isotopologues are computed using a tunneling-corrected transition-state theory on a global potential energy surface recently developed by fitting a large number of high-level ab initio points. The calculated rate coefficients are found to agree well with the measured ones in a wide temperature range, validating the accuracy of the potential energy surface. Strong non-Arrhenius effects are found at low temperatures. In addition, the calculations reproduced the primary and secondary kinetic isotope effects. These results confirm the strong influence of tunneling to this heavy-light-heavy hydrogen abstraction reaction.

  12. 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).

  13. The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit to ab initio calculations

    International Nuclear Information System (INIS)

    González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin

    2014-01-01

    Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole set of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system

  14. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.

    Science.gov (United States)

    Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

    2016-03-21

    A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.

  15. Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

    DEFF Research Database (Denmark)

    Cybulski, Hubert; Henriksen, Christian; Dawes, Richard

    2018-01-01

    A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical...... function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order...... of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials....

  16. Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the (A-tilde)-(X-tilde) emission spectrum

    Science.gov (United States)

    Bowman, Joel M.; Gazdy, Bela; Bentley, Joseph A.; Lee, Timothy J.; Dateo, Christopher E.

    1993-01-01

    A potential energy surface for the HCN/HNC system which is a fit to extensive, high-quality ab initio, coupled-cluster calculations is presented. All HCN and HNC states with energies below the energy of the first delocalized state are reported and characterized. Vibrational transition energies are compared with all available experimental data on HCN and HNC, including high CH-overtone states up to 23,063/cm. A simulation of the (A-tilde)-(X-tilde) stimulated emission pumping (SEP) spectrum is also reported, and the results are compared to experiment. Franck-Condon factors are reported for odd bending states of HCN, with one quantum of vibrational angular momentum, in order to compare with the recent assignment by Jonas et al. (1992), on the basis of axis-switching arguments of a number of previously unassigned states in the SEP spectrum.

  17. A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

    Science.gov (United States)

    Li, Anyang; Guo, Hua

    2014-06-01

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm-1. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H4O+ well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H2O+ rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H2O+ reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

  18. A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

    International Nuclear Information System (INIS)

    Li, Anyang; Guo, Hua

    2014-01-01

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm −1 . The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H 4 O + well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H 2 O + rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H 2 O + reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction

  19. A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Denis-Alpizar, Otoniel, E-mail: otonieldenisalpizar@gmail.com [Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex (France); Departamento de Física, Universidad de Matanzas, Matanzas 40100 (Cuba); Kalugina, Yulia [LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre (France); Department of Optics and Spectroscopy, Tomsk State University, 36 Lenin av., Tomsk 634050 (Russian Federation); Stoecklin, Thierry [Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex (France); Vera, Mario Hernández [LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre (France); Instituto Superior de Tecnologías y Ciencias Aplicadas, Quinta de Los Molinos, Plaza, La Habana 10600 (Cuba); Lique, François, E-mail: francois.lique@univ-lehavre.fr [Departamento de Física, Universidad de Matanzas, Matanzas 40100 (Cuba)

    2013-12-14

    We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H{sub 2}. Ab initio calculations of the HCN–H{sub 2} van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN–H{sub 2} with the nitrogen pointing towards H{sub 2} at an intermolecular separation of 7.20 a{sub 0}. The corresponding well depth is −195.20 cm{sup −1}. A secondary minimum of −183.59 cm{sup −1} was found for a T-shape configuration with the H of HCN pointing to the center of mass of H{sub 2}. We also determine the rovibrational energy levels of the HCN–para-H{sub 2} and HCN–ortho-H{sub 2} complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm{sup −1} and 60.26 cm{sup −1}, respectively. The calculated ro-vibrational transitions in the HCN–H{sub 2} complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.

  20. Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

    International Nuclear Information System (INIS)

    Song, Hongwei; Yang, Minghui; Lu, Yunpeng; Li, Jun; Guo, Hua

    2016-01-01

    An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD 3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.

  1. Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

    Science.gov (United States)

    Mancini, John S; Bowman, Joel M

    2013-03-28

    We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

  2. An ab initio study on four low-lying electronic potential energy curves for atomic cesium and rare gas pairs

    International Nuclear Information System (INIS)

    Kobayashi, Takanori; Yuki, Kenta; Matsuoka, Leo

    2016-01-01

    Using multireference configuration interaction (MRCI) calculations with single and double excitation levels, Davidson correction, and a spin-orbit (SO) effective core potential, we have developed a series of four low-lying electronic potential energy curves (PECs) for the pairs formed between a cesium atom (Cs) and a rare gas (Rg = He, Ne, Ar, Kr, and Xe). The results obtained at the MRCI level were compared with those generated at the SOCI level, which were recently reported by Blank et al. The shapes of the PECs were essentially the same when the same basis set was used. Based on this agreement, more precise PECs for Cs-Rg pairs were calculated using a larger basis set for Rg. (author)

  3. A new ab initio potential energy surface for the collisional excitation of N2H+ by H2

    International Nuclear Information System (INIS)

    Spielfiedel, Annie; Balança, Christian; Feautrier, Nicole; Senent, Maria Luisa; Kalugina, Yulia; Scribano, Yohann; Lique, François

    2015-01-01

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N 2 H + and H 2 molecules. A preliminary study of the reactivity of N 2 H + with H 2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N 2 H + –H 2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm −1 . Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N 2 H + and H 2 should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H 2 (j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations

  4. A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2.

    Science.gov (United States)

    Spielfiedel, Annie; Senent, Maria Luisa; Kalugina, Yulia; Scribano, Yohann; Balança, Christian; Lique, François; Feautrier, Nicole

    2015-07-14

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H(+) and H2 molecules. A preliminary study of the reactivity of N2H(+) with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H(+)-H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm(-1). Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H(+) and H2 should be very difficult to carry out. To overcome this difficulty, the "adiabatic-hindered-rotor" treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

  5. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

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

    Science.gov (United States)

    Qu, Chen; Bowman, Joel M

    2016-09-14

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

  7. An ab initio potential energy surface for the study of rotationally inelastic OH--H2 collisions

    International Nuclear Information System (INIS)

    Offer, A.R.; van Hemert, M.C.

    1993-01-01

    A new two-configuration self-consistent field (SCF) plus dispersion potential for the interaction of OH with H 2 is presented. The ground state of OH is a 2 Π state leading to a two component potential which is diagonal in the adiabatic electronic basis in which the quantum chemical calculations are done. The transformation between the adiabatic basis and the electronic basis used in collision calculations is described. The transformed potential matrix is Hermitian in this electronic basis when OH--H 2 configurations with no plane of symmetry are considered. The orientation dependence of the elements of the potential matrix is given in the form of a spherical expansion and the results are compared with previous potential calculations. The comparison is discussed in terms of the dependence on the orientation of the H 2 molecule

  8. Methods for Using Ab Initio Potential Energy Surfaces in Studies of Gas-Phase Reactions of Energetic Molecules

    Science.gov (United States)

    2014-08-20

    including zero-point energy ( ZPE ) corrections, 43.21 kcal/mol and 50.46 kcal/mol, respectively. The decomposition initiated by trans-HONO elimination can...CCSD(T)/cc-pVTZ level with ZPE corrections) of 47.00 kcal/mol and 48.27 kcal/mol, respectively. Thus, at the CCSD(T)/cc-pVTZ level, the ordering of

  9. Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules

    International Nuclear Information System (INIS)

    Ree, F.H.; Winter, N.W.

    1980-01-01

    Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed

  10. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

    Science.gov (United States)

    Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

    2013-07-14

    Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

  11. Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

    International Nuclear Information System (INIS)

    Sakane, Shinichi; Yezdimer, Eric M.; Liu, Wenbin; Barriocanal, Jose A.; Doren, Douglas J.; Wood, Robert H.

    2000-01-01

    The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute-solvent interactions to corresponding interactions calculated from ab initio methods. This approach allows accurate calculation of solvation free energies using an atomistic description of the solvent and solute, with interactions calculated from first principles. Results can be obtained at a feasible computational cost without making use of approximations such as a continuum solvent or an empirical cavity formation energy. As such, the method can be used far from ambient conditions, where the empirical parameters needed for approximate theories of solvation may not be available. The sources of error in the ABC-FEP method are the approximations in the ab initio method, the finite sample of configurations, and the classical solvent model. This article explores the accuracy of various approximations used in the ABC-FEP method by comparing to the experimentally well-known free energy of hydration of water at two state points (ambient conditions, and 973.15 K and 600 kg/m3). The TIP4P-FQ model [J. Chem. Phys. 101, 6141 (1994)] is found to be a reliable solvent model for use with this method, even at supercritical conditions. Results depend strongly on the ab initio method used: a gradient-corrected density functional theory is not adequate, but a localized MP2 method yields excellent agreement with experiment. Computational costs are reduced by using a cluster approximation, in which ab initio pair interaction energies are calculated between the solute and up to 60 solvent molecules, while multi-body interactions are calculated with only a small cluster (5 to 12 solvent molecules). Sampling errors for the ab initio contribution to

  12. Ab initio derivation of model energy density functionals

    International Nuclear Information System (INIS)

    Dobaczewski, Jacek

    2016-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results. (letter)

  13. Two-component, ab initio potential energy surface for CO2—H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both

    Science.gov (United States)

    Wang, Qingfeng Kee; Bowman, Joel M.

    2017-10-01

    We report an ab initio, full-dimensional, potential energy surface (PES) for CO2—H2O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D0, of 787 cm-1 is obtained using that ZPE, De, and the rigorous ZPEs of the monomers. Using a benchmark De, D0 is 758 cm-1. Vibrational self-consistent field (VSCF)/virtual state configuration interaction (VCI) MULTIMODE calculations of intramolecular fundamentals are reported and are in good agreement with available experimental results. Finally, the full dimer PES is combined with an existing ab initio water potential to develop a potential for the CO2 hydrate clathrate CO2(H2O)20(512 water cage). A full normal-mode analysis of this hydrate clathrate is reported as are local-monomer VSCF/VCI calculations of the fundamentals of CO2.

  14. Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.

    Science.gov (United States)

    Wang, Qingfeng Kee; Bowman, Joel M

    2017-10-28

    We report an ab initio, full-dimensional, potential energy surface (PES) for CO 2 -H 2 O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D 0 , of 787 cm -1 is obtained using that ZPE, D e , and the rigorous ZPEs of the monomers. Using a benchmark D e , D 0 is 758 cm -1 . Vibrational self-consistent field (VSCF)/virtual state configuration interaction (VCI) MULTIMODE calculations of intramolecular fundamentals are reported and are in good agreement with available experimental results. Finally, the full dimer PES is combined with an existing ab initio water potential to develop a potential for the CO 2 hydrate clathrate CO 2 (H 2 O) 20 (5 12 water cage). A full normal-mode analysis of this hydrate clathrate is reported as are local-monomer VSCF/VCI calculations of the fundamentals of CO 2 .

  15. Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′ and Excited (A∼1A′′ Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

    Directory of Open Access Journals (Sweden)

    Anyang Li

    2012-01-01

    Full Text Available Ab initio potential energy surfaces for the ground (X̃1A′ and excited (A˜A′′1 electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.

  16. Ab initio analytical potential energy surface and quasiclassical trajectory study of the O+(4S)+H2(X 1Σg+)→OH+(X 3Σ-)+H(2S) reaction and isotopic variants

    International Nuclear Information System (INIS)

    Martinez, Rodrigo; Millan, Judith; Gonzalez, Miguel

    2004-01-01

    An analytical potential energy surface (PES) representation of the O + ( 4 S)+H 2 (X 1 Σ g + ) system was developed by fitting around 600 CCSD(T)/cc-pVQZ ab initio points. Rate constant calculations for this reaction and its isotopic variants (D 2 and HD) were performed using the quasiclassical trajectory (QCT) method, obtaining a good agreement with experimental data. Calculations conducted to determine the cross section of the title reaction, considering collision energies (E T ) below 0.3 eV, also led to good accord with experiments. This PES appears to be suitable for kinetics and dynamics studies. Moreover, the QCT results show that, although the hypotheses of a widely used capture model are not satisfied, the resulting expression for the cross section can be applied within a suitable E T interval, due to errors cancellation. This could be a general situation regarding the application of this simple model to ion-molecule processes

  17. New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

    Science.gov (United States)

    Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

    2016-05-01

    We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

  18. Refined ab initio intermolecular ground-state potential energy surface for the He-C2H2 van der Waals complex

    DEFF Research Database (Denmark)

    Fernández, Berta; Henriksen, Christian; Farrelly, David

    2013-01-01

    A refined CCSD(T) intermolecular potential energy surface is developed for the He-C2H2 van der Waals complex. For this, 206 points on the intermolecular potential energy surface, evaluated using the CCSD(T) method and the aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions...

  19. A nine-dimensional ab initio global potential energy surface for the H{sub 2}O{sup +} + H{sub 2} → H{sub 3}O{sup +} + H reaction

    Energy Technology Data Exchange (ETDEWEB)

    Li, Anyang; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2014-06-14

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm{sup −1}. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H{sub 4}O{sup +} well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H{sub 2}O{sup +} rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H{sub 2}O{sup +} reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

  20. Accurate ab initio vibrational energies of methyl chloride

    International Nuclear Information System (INIS)

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-01-01

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH 3 35 Cl and CH 3 37 Cl. The respective PESs, CBS-35  HL , and CBS-37  HL , are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3 Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35  HL and CBS-37  HL PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm −1 , respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH 3 Cl without empirical refinement of the respective PESs

  1. Accurate ab initio vibrational energies of methyl chloride

    Energy Technology Data Exchange (ETDEWEB)

    Owens, Alec, E-mail: owens@mpi-muelheim.mpg.de [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany); Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London (United Kingdom); Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan [Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London (United Kingdom); Thiel, Walter [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup  HL}, and CBS-37{sup  HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup  HL} and CBS-37{sup  HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

  2. Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments

    Energy Technology Data Exchange (ETDEWEB)

    Pototschnig, Johann V., E-mail: johann.pototschnig@tugraz.at; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E., E-mail: wolfgang.ernst@tugraz.at [Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz (Austria)

    2014-12-21

    Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm{sup −1}. We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) and Rb (5p {sup 2}P°) + Sr (5s{sup 2} {sup 1}S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

  3. Ab initio study of the RbSr electronic structure: potential energy curves, transition dipole moments, and permanent electric dipole moments.

    Science.gov (United States)

    Pototschnig, Johann V; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E

    2014-12-21

    Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm(-1). We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s (2)S) + Sr (5s4d (3)P°) and Rb (5p (2)P°) + Sr (5s(2) (1)S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s (2)S) + Sr (5s4d (3)P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

  4. Mode specificity in the OH + CHD{sub 3} reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

    Energy Technology Data Exchange (ETDEWEB)

    Song, Hongwei, E-mail: hwsong@wipm.ac.cn; Yang, Minghui [Key Laboratory of Magnetic Resonance in Biological Systems, National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Lu, Yunpeng [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 (Singapore); Li, Jun [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China); Guo, Hua [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2016-04-28

    An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD{sub 3} reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.

  5. Ab initio optical potentials applied to low-energy e-H2 and e-N2 collisions in the linear-algebraic approach

    International Nuclear Information System (INIS)

    Schneider, B.I.; Collins, L.A.

    1983-01-01

    We propose a method for constructing an effective optical potential through which correlation effects can be introduced into the electron-molecule scattering formulation. The optical potential is based on a nonperturbative, Feshbach projection-operator procedure and is evaluated on an L 2 basis. The optical potential is incorporated into the scattering equations by means of a separable expansion, and the resulting scattering equations are solved by a linear-algebraic method based on the integral-equation formulation. We report the results of scattering calculations, which include polarization effects, for low-energy e-H 2 and e-N 2 collisions. The agreement with other theoretical and with experimental results is quite good

  6. New bases for the evaluation of interaction energies: An ab initio study of the CO-Ne van der Waals complex intermolecular potential and ro-vibrational spectrum

    International Nuclear Information System (INIS)

    Bouzon Capelo, Silvia; Baranowska-Laczkowska, Angelika; Fernandez, Berta

    2011-01-01

    Graphical abstract: CO-Ne IPES. Highlights: → From the LPol, MLPol, and aug-pc-2 bases we obtained new bases for the evaluation of CO-Ne interaction energies. → We checked the bases on the evaluation of the rovibrational spectrum. → The results were satisfactory, being the new bases more efficient than those previously available. - Abstract: Recently we have derived new efficient basis sets for the evaluation of interaction energies in the X-Y (X, Y = He, Ne, Ar) van der Waals complexes. Here we extend the study to the CO-Ne complex. For this, we start with a systematic basis set study, where the LPol, MLPol and Jensen's aug-pc-2 basis sets are considered as starting point (for the Ne atom LPol bases are developed). As reference we take interaction energy results obtained with Dunning's augmented correlation consistent polarized valence basis sets. In all cases we test extensions with different sets of midbond functions. With the selected bases we evaluate CCSD(T) interaction potentials, and to check the potentials further, we obtain the ro-vibrational spectrum of the complex. The results are compared to the available experimental data.

  7. Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface

    Energy Technology Data Exchange (ETDEWEB)

    Koner, Debasish; Panda, Aditya N., E-mail: adi07@iitg.ernet.in [Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781039 (India); Barrios, Lizandra; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es [IFF-CSIC, Instituto de Física Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain)

    2016-01-21

    Initial state selected dynamics of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]{sup +} structure lying 0.72 eV below the Ne + NeH{sup +} asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

  8. A new ab initio potential energy surface for the collisional excitation of N{sub 2}H{sup +} by H{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Spielfiedel, Annie; Balança, Christian; Feautrier, Nicole, E-mail: nicole.feautrier@obspm.fr [LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon (France); Senent, Maria Luisa [Departamento de Química y Física Teóricas, IEM-CSIC, Serrano 121, Madrid 28006 (Spain); Kalugina, Yulia [LOMC—UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76063 Le Havre (France); Tomsk State University, 36 Lenin Ave., Tomsk 634050 (Russian Federation); Scribano, Yohann [LUPM—UMR 5299, CNRS-Université de Montpellier, Place Eugene Bataillon, 34095 Montpellier Cedex (France); Lique, François, E-mail: francois.lique@univ-lehavre.fr [LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon (France); LOMC—UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76063 Le Havre (France)

    2015-07-14

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N{sub 2}H{sup +} and H{sub 2} molecules. A preliminary study of the reactivity of N{sub 2}H{sup +} with H{sub 2} shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N{sub 2}H{sup +}–H{sub 2} PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm{sup −1}. Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N{sub 2}H{sup +} and H{sub 2} should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H{sub 2}(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

  9. Proper construction of ab initio global potential surfaces with accurate long-range interactions

    International Nuclear Information System (INIS)

    Ho, Tak-San; Rabitz, Herschel

    2000-01-01

    An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval [0,∞) yields a set of exact linear relations between dispersion (multipolar) coefficients and PES data points at finite internuclear separations. Consequently, given a combined set of ab initio data and the values of dispersion (multipolar) coefficients, the potential interpolation problem subject to long-range interaction constraints can be solved to render globally smooth, asymptotically accurate ab initio potential energy surfaces. Very good results have been obtained for the one-dimensional He-He potential curve and the two-dimensional Ne-CO PES. The construction of the Ne-CO PES was facilitated by invoking a new reproducing kernel for the angular coordinate based on the optimally stable and shape-preserving Bernstein basis functions. (c) 2000 American Institute of Physics

  10. A comment on "Ab initio study: the potential energy curves and ro-vibrational spectrum of low-lying excited states of HCl+ cation"

    Science.gov (United States)

    Liu, Ya-Jun; Cheng, Xin-Lu; Chen, Hua-Jun; Cheng, Jun-Xia; Song, Xiao-Shu

    2018-02-01

    Since the 2Π state in HCl+ is an inverted doublet, the energy of the 2Π1/2 state is higher than the 2Π3/2. Therefore, the larger value of intensity correspond to the transition of 2Π3/2. We calculated the Einstein A coefficients and radiation lifetimes for the A2Σ+-X2Π transition. Our results are in good agreement with the experimental data and theoretical values. Then the ro-vibrational line intensities of the 1-0 band were calculated for the 2Π3/2 and 2Π1/2 states of HCl+. Employing the RKR potential, the predicted band origins for Δν=1-0 are 2569.3 and 2568.55 cm-1 for 2Π3/2 and 2Π1/2, respectively.

  11. Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of {sup 14}NH{sub 3}{sup +}

    Energy Technology Data Exchange (ETDEWEB)

    Yurchenko, Sergei N. [Technische Universitaet Dresden, Institut fuer Physikalische Chemie und Elektrochemie, D-01062 Dresden (Germany); Thiel, Walter [Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Muelheim an der Ruhr (Germany); Carvajal, Miguel [Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales, Avenida de las Fuerzas Armadas s/n, Universidad de Huelva, E-21071 Huelva (Spain); Jensen, Per [Theoretische Chemie, Bergische Universitaet, D-42097 Wuppertal (Germany)], E-mail: jensen@uni-wuppertal.de

    2008-05-04

    We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH{sub 3}{sup +} together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of {sup 14}NH{sub 3}{sup +}. These electronic properties have been computed on a large grid of molecular geometries. A number of newly calculated band centers are presented along with the associated electric-dipole transition moments. We further report the first calculation of vibrational matrix elements of the polarizability tensor components for {sup 14}NH{sub 3}{sup +}; these matrix elements determine the intensities of Raman transitions. In addition, the rovibrational absorption spectra of the {nu}{sub 2}, {nu}{sub 3}, {nu}{sub 4}, 2{nu}{sub 2}-{nu}{sub 2}, and {nu}{sub 2}+{nu}{sub 3}-{nu}{sub 2} bands have been simulated.

  12. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    Science.gov (United States)

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  13. Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface.

    Science.gov (United States)

    Czakó, Gábor; Liu, Rui; Yang, Minghui; Bowman, Joel M; Guo, Hua

    2013-08-01

    We report quasiclassical trajectory calculations of the integral and differential cross sections and the mode-specific product state distributions for the "central-barrier" O((3)P) + CH4/CD4(vk = 0, 1) [k = 1, 2, 3, 4] reactions using a full-dimensional ab initio potential energy surface. The mode-specific vibrational distributions for the polyatomic methyl products are obtained by doing a normal-mode analysis in the Eckart frame, followed by standard histogram binning (HB) and energy-based Gaussian binning (1GB). The reactant bending excitations slightly enhance the reactivity, whereas stretching excitations activate the reaction more efficiently. None of the reactant vibrational excitations is as efficient as an equivalent amount of translational energy to promote the reactions. The excitation functions without product zero-point energy (ZPE) constraint are in good agreement with previous 8-dimensional quantum mechanical (QM) results for the ground-state and stretching-excited O + CH4 reactions, whereas for the bending-excited reactions the soft ZPE constraint, which is applied to the sum of the product vibrational energies, provides better agreement with the QM cross sections. All angular distributions show the dominance of backward scattering indicating a direct rebound mechanism, in agreement with experiment. The title reactions produce mainly OH/OD(v = 0) products for all the initial states. HB significantly overestimates the populations of OH/OD(v = 1), especially in the energetic threshold regions, whereas 1GB provides physically correct results. The CH3/CD3 vibrational distributions show dominant populations for ground (v = 0), umbrella-excited (v2 = 1, 2), in-plane-bending-excited (v4 = 1), and v2 + v4 methyl product states. Neither translational energy nor reactant vibrational excitation transfers significantly into product vibrations.

  14. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

    International Nuclear Information System (INIS)

    Wadt, W.R.; Hay, P.J.

    1985-01-01

    A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree--Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree--Fock atomic wave functions of Cowan which incorporate the Darwin and mass--velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl 2 , Cl 2 - , Br 2 , Br 2 - , and Xe 2 + . The results show that the average errors introduced by the ECP's are generally only a few percent

  15. Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

    Science.gov (United States)

    Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

    2017-08-21

    The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H 3 + system (1 1 A ' , 2 1 A ' , and 3 1 A ' ) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + + H 2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H 3 + . We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H 2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

  16. Consistent force field modeling of matrix isolated molecules. V. Minimum energy path potential to the conformer conversion of 1,2-difluoroethane: Ar 364, ab initio calculation of electric multipole moments and electric polarization contribution to the conversion barrier

    Science.gov (United States)

    Gunde, R.; Ha, T.-K.; Günthard, H. H.

    1990-08-01

    In this paper results of consistent force field modeling (CFF) of the potential function to conversion of the gauche (g) to the trans (t) conformer of 1,2-difluoroethane (DFE) isolated in an argon matrix will be reported. Starting point are locally stable configurations gDFE:Ar 364 (defect GH1) and tDFE:Ar 364 (TH1) obtained in previous work from CFF modeling of a cube shaped Ar 364 fragment containing one DFE molecule in its center. Using the dihedral angle of DFE as an independent parameter the minimum energy path of the conversion process gDFE:Ar 364→tDFE:Ar 364 will be determined by CFF energy minimization. Determination of the minimum energy path is found to require large numbers of energy minimization steps and to lead to a rather complicated motion of the molecule with respect to the crystal fragment. Surprisingly the molecule-matrix interactions lead to a reduction of the g-t barrier by ≈500 cal/mol and to a stabilization of the trans species by ≈500 cal/mol. This finding is a consequence of a delicate interplay of matrix-molecule and matrix-matrix interactions. Calculation of the electric polarization energy (induced dipole-first-order polarization approximation) is based on extended ab initio calculations of dipole and quadrupole moments and a bond polarizability estimate of the first-order polarizability of DFE as a function of the internal rotation angle, on Fourier expansion of multipole components and use of symmetry for reduction of the order of the linear system defining the (self-consistent) induced dipole moments of all Ar atoms. Electric polarization is found to alter the potential function of the conversion process in a profound way: the g-t barrier and the t-g energy difference are increased to ≈3000 cal/mol and to ≈1500 cal/mol respectively (≈2500 and ≈530 cal/mol respectively for free DFE). Further applications of the technique developed in this work to related problems of matrix isolated molecules, e.g., vibrational matrix

  17. Ground state analytical ab initio intermolecular potential for the Cl2-water system

    International Nuclear Information System (INIS)

    Hormain, Laureline; Monnerville, Maurice; Toubin, Céline; Duflot, Denis; Pouilly, Brigitte; Briquez, Stéphane; Bernal-Uruchurtu, Margarita I.; Hernández-Lamoneda, Ramón

    2015-01-01

    The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl 2 molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl 2 − H 2 O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by the comparison of ab initio results of Cl 2 interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl 2 on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results

  18. Ab initio interionic potentials for NaCl by multiple lattice inversion

    International Nuclear Information System (INIS)

    Zhang Shuo; Chen Nanxian

    2002-01-01

    Based on the Chen-Moebius lattice inversion and a series of pseudopotential total-energy curves, a different method is presented to derive the ab initio interionic pair potentials for B1-type ionic crystals. Comparing with the experimental data, the static properties of B1- and B2-type NaCl are well reproduced by the interionic potentials. Moreover, the phase stability of B1-NaCl has been described by the energy minimizations from the global deformed and disturbed states. The molecular-dynamics simulations for the molten NaCl indicate that the calculated mean-square displacements, radial distribution function, and diffusion coefficients gain good agreements with the experimental results. It can be concluded that the inversion pair potentials are valid over a wide range of interionic separations for describing the structural properties of B1-type ionic crystals

  19. From empirical to ab initio: transferable potentials in the atomistic simulation of amorphous carbons

    International Nuclear Information System (INIS)

    Marks, N.A.; Goringe, C.M.; McKenzie, D.R.; McCulloch, D.G.; Royal Melbourne Institute of Technology University, Melbourne, VIC

    2000-01-01

    Full text: Silicon is often described as the prototype covalent material, and when it comes to developing atomistic models this situation is well described by the sentiment that 'everything works for silicon'. The same cannot be said for carbon though, where the interaction potential has always proved problematical, be it with empirical, tight-binding or ab initio methods. Thus far the most decisive contributions to understanding amorphous carbon networks have come from ab initio simulations using the Car-Parrinello method, where the fully quantum treatment of the valence electrons has provided unexpected insight into the local structure. However such first principles calculations are restricted spatially and temporally to systems with approximately 100 atoms and times of order one picosecond. There is therefore demand for less expensive techniques capable of resolving important questions whose solution can only to found with larger simulations running for longer times. In the case of tetrahedral amorphous carbon, such issues include the release of compressive stress through annealing, the origin of graphitic surface layers and the nature of the film growth process and thermal spike. Against this background tight-binding molecular dynamics has emerged as a popular alternative to first principles methods, and our group has an ongoing program to understand film growth using one of the efficient variants of tight-binding. Another direction of research is a new empirical potential based on the Environment Dependent Interaction Potential (EDIP) recently developed for silicon. The EDIP approach represents a promising direction for empirical potentials through its use of ab initio data to motivate the functional form as well as the more conventional parametrisation. By inverting ab initio cohesive energy curves the authors of EDIP arrived at a pair potential expression which reduces to the well-known Stillinger-Weber form at integer coordination, while providing

  20. Ab initio calculation of intermolecular potentials for dimer Cl_2-Cl_2 and prediction of second virial coefficients

    International Nuclear Information System (INIS)

    Nguyen Thanh Duoc; Nguyen Thi Ai Nhung; Tran Duong; Pham Van Tat

    2015-01-01

    The results presented in this paper are the ab initio intermolecular potentials and the second virial coefficient, B_2 (T) of the dimer Cl_2-Cl_2. These ab initio potentials were proposed by the quantum chemical calculations at high level of theory CCSD(T) with basis sets of Dunning valence correlation-consistent aug-cc-pVmZ (m = 2, 3); these results were extrapolated to complete basis set limit aug-cc-pV23Z. The ab initio energies of complete basis set limit aug-cc-pV23Z resulted from the exponential extrapolation were used to construct the 5-site pair potential functions. The second virial coefficients for this dimer were predicted from those with four-dimensional integration. The second virial coefficients were also corrected to first-order quantum effects. The results turn out to be in good agreement with experimental data, if available, or with those from empirical correlation. The quality of ab initio 5-site potentials proved the reliability for prediction of molecular thermodynamic properties. (author)

  1. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M. [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  2. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    International Nuclear Information System (INIS)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-01-01

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H 2 O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm −1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band

  3. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

  4. Cyanogen Azide. Ionization Potentials and Ab Initio SCF MO Calculation

    DEFF Research Database (Denmark)

    Bak, Börge; Jansen, Peter; Stafast, Herbert

    1975-01-01

    The Ne(I) and He(I) photoelectron(PE) spectra of cyanogen azide, NCN3, have been recorded at high resolution. Their interpretation is achieved by comparison with the PE spectrum of HN3 and an ab initio LCGO SCF MO calculation. Deviations from Koopmans' theorem of quite different magnitudes...

  5. Ab initio interaction potentials for X and B excited states of He-I2 for studying dynamics

    International Nuclear Information System (INIS)

    Prosmiti, Rita; Garcia-Gutierrez, Leonor; Delgado-Tellez, Laura; Valdes, Alvaro; Villarreal, Pablo; Delgado-Barrio, Gerardo

    2009-01-01

    Ab initio CCSD(T) and MRCI approaches were employed to construct potential energy surfaces of the ground and the B electronic excited states of He-I 2 complex, while full quantum mechanical methods were applied to study its spectroscopy and dynamics. A description of the approach adopted, together with the results obtained and their comparison with recent experimental data, as well as further improvements are presented.

  6. Ab initio calculation of molecular energies including parity violating interactions

    International Nuclear Information System (INIS)

    Bakasov, A.; Ha Taekyu; Quack, M.

    1995-01-01

    A new approach, RHF-CIS, based on the perturbation of the ground state RHF wave function by the CIS excitations, has been implemented for evaluation of energy of parity violating interaction in molecules, E pv . The earlier approach, RHF-SDE, was based on the perturbation of the RHF ground states by the single-determinant ''excitations'' (SDE). The results obtained show the dramatic difference between E pv values in the RHF-CIS framework and those in the RHF-SDE framework: the E pv values of the RHF-CIS formalism are more than one order of magnitude greater compared to the RHF-SDE formalism as well as the corresponding tensor components. The maximal total value obtained for hydrogen peroxide in the RHF-CIS framework is 3.661 X 10 -19 E H (DZ ** basis set) while the maximal E pv value for the RHF-SDE formalism is just 3.635 X 10 -20 E H (TZ basis set). It is remarkable that both in the RFH-CIS and in the RHF-SDE approaches the diagonal tensor components of E pv strictly follow the geometry of a molecule and are always different from zero at chiral conformations. The zeros of the total E pv at chiral geometries are now found to be the results of the interplay between the diagonal tensor components values. We have carried out exhaustive analysis of the RHF-SDE formalism and found that it is not sufficiently accurate for studies of E pv . To this end, we have completely reproduced the previous work, which has been done in the RHF-SDE frame-work, and developed it further, studying how the RHF-SDE results vary when changing size and quality of basis sets. This last resource does not save the RHF-SDE formalism for evaluations of E pv from the general failure. Packages of FORTRAN routines called ENWEAK/RHFSDE-93 and ENWEAK/RHFCIS-94 have been developed which run on top of an ab initio MO package. We used 6-31G and 6-31G**, DZ and DZ**, TZ and TZ**, and (10s, 6p,**) basis sets. We will discuss the importance of the present results for possible measurement of the parity

  7. Determination of a silane intermolecular force field potential model from an ab initio calculation

    International Nuclear Information System (INIS)

    Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng

    2010-01-01

    Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.

  8. Improved parametric fits for the HeH2 ab initio energy surface

    International Nuclear Information System (INIS)

    Muchnick, P.

    1992-01-01

    A brief history of the development of ab initio calculations for the HeH 2 quasi-molecule energy surface, and the parametric fits to these ab initio calculations, is presented. The concept of 'physical reasonableness' of the parametric fit is discussed. Several new improved parametric fits for the energy surface, meeting these requirements, are then proposed. One fit extends the Russek-Garcia parametric fit for the deep repulsion region to include r-dependent parameters, resulting in a more physically reasonable fit with smaller average error. This improved surface fit is applied to quasi-elastic collisions of He on H 2 in the impulse approximation. Previous classical calculations of the scaled inelastic vibrorotational excitation energy distributions are improved with this more accurate parametric fit of the energy surface and with the incorporation of quantum effects in vibrational excitation. It is shown that Sigmund's approach in developing his scaling law is incomplete in the contribution of the three-body interactions to vibrational excitation of the H 2 molecule is concerned. The Sigmund theory is extended to take into account for r-dependency of three-body interactions. A parametric fit for the entire energy surface from essentially 0 ≤R≤∞ and 1.2≤r≤1.6 a.u., where R is the intermolecular spacing and r is the hydrogen bonding length, is also presented. This fit is physically reasonable in all asymptotic limits. This first, full surface parametric fit is based primarily upon a composite of ab initio studies by Russek and Garcia and Meyer, Hariharan and Kutzelnigg. Parametric fits for the H 2 (1sσ g ) 2 , H 2 + (1sσ g ), H 2 + (2pσ u ) and (LiH 2 ) + energy surfaces are also presented. The new parametric fits for H 2 , H 2 + (1sσ g ) are shown to be improvements over the well-known Morse potentials for these surfaces

  9. New ab initio potential surfaces and three-dimensional quantum dynamics for transition state spectroscopy in ozone photodissociation

    Science.gov (United States)

    Yamashita, Koichi; Morokuma, Keiji; Le Quéré, Frederic; Leforestier, Claude

    1992-04-01

    New ab initio potential energy surfaces (PESs) of the ground and B ( 1B 2) states of ozone have been calculated with the CASSCF-SECI/DZP method to describe the three-dimensional photodissociation process. The dissociation energy of the ground state and the vertical barrier height of the B PES are obtained to be 0.88 and 1.34 eV, respectively, in better agreement with the experimental values than the previous calculation. The photodissociation autocorrelation function, calculated on the new B PES, based on exact three-dimensional quantum dynamics, reproduces well the main recurrence feature extracted from the experimental spectra.

  10. Microscopic optical potentials derived from ab initio translationally invariant nonlocal one-body densities

    Science.gov (United States)

    Gennari, Michael; Vorabbi, Matteo; Calci, Angelo; Navrátil, Petr

    2018-03-01

    Background: The nuclear optical potential is a successful tool for the study of nucleon-nucleus elastic scattering and its use has been further extended to inelastic scattering and other nuclear reactions. The nuclear density of the target nucleus is a fundamental ingredient in the construction of the optical potential and thus plays an important role in the description of the scattering process. Purpose: In this paper we derive a microscopic optical potential for intermediate energies using ab initio translationally invariant nonlocal one-body nuclear densities computed within the no-core shell model (NCSM) approach utilizing two- and three-nucleon chiral interactions as the only input. Methods: The optical potential is derived at first order within the spectator expansion of the nonrelativistic multiple scattering theory by adopting the impulse approximation. Nonlocal nuclear densities are derived from the NCSM one-body densities calculated in the second quantization. The translational invariance is generated by exactly removing the spurious center-of-mass (COM) component from the NCSM eigenstates. Results: The ground-state local and nonlocal densities of He 4 ,6 ,8 , 12C, and 16O are calculated and applied to optical potential construction. The differential cross sections and the analyzing powers for the elastic proton scattering off these nuclei are then calculated for different values of the incident proton energy. The impact of nonlocality and the COM removal is discussed. Conclusions: The use of nonlocal densities has a substantial impact on the differential cross sections and improves agreement with experiment in comparison to results generated with the local densities especially for light nuclei. For the halo nuclei 6He and 8He, the results for the differential cross section are in a reasonable agreement with the data although a more sophisticated model for the optical potential is required to properly describe the analyzing powers.

  11. Ab initio study of charge transfer in B2+ low-energy collisions with atomic hydrogen

    Science.gov (United States)

    Turner, A. R.; Cooper, D. L.; Wang, J. G.; Stancil, P. C.

    2003-07-01

    Charge transfer processes due to collisions of ground state B2+(2s 2S) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with the existing experiments shows our results to be in good agreement. When EMOCC cross sections with and without rotational coupling are small (400 eV/u, inclusion of rotational coupling increases the total cross section by 50% 80%, improving the agreement between the current calculations and experiments. For state-selective cross sections, rotational coupling induces mixing between different symmetries; however, its effect, especially at low collision energies, is not as important as had been suggested in previous work.

  12. Ab initio study of charge transfer in B2+ low-energy collisions with atomic hydrogen

    International Nuclear Information System (INIS)

    Turner, A.R.; Cooper, D.L.; Wang, J.G.; Stancil, P.C.

    2003-01-01

    Charge transfer processes due to collisions of ground state B 2+ (2s 2 S) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with the existing experiments shows our results to be in good agreement. When E 400 eV/u, inclusion of rotational coupling increases the total cross section by 50%-80%, improving the agreement between the current calculations and experiments. For state-selective cross sections, rotational coupling induces mixing between different symmetries; however, its effect, especially at low collision energies, is not as important as had been suggested in previous work

  13. Valence bond model potential energy surface for H4

    International Nuclear Information System (INIS)

    Silver, D.M.; Brown, N.J.

    1980-01-01

    Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

  14. Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials.

    Science.gov (United States)

    Jäger, Benjamin; Bich, Eckard

    2017-06-07

    A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

  15. Sampling the potential energy surface of a DNA duplex damaged by a food carcinogen: Force field parameterization by ab initio quantum calculations and conformational searching using molecular mechanics computations

    Science.gov (United States)

    Wu, Xiangyang

    1999-07-01

    The heterocyclic amine 2-amino-3-methylimidazo (4, 5-f) quinoline (IQ) is one of a number of carcinogens found in barbecued meat and fish. It induces tumors in mammals and is probably involved in human carcinogenesis, because of great exposure to such food carcinogens. IQ is biochemically activated to a derivative which reacts with DNA to form a covalent adduct. This adduct may deform the DNA and consequently cause a mutation. which may initiate carcinogenesis. To understand this cancer initiating event, it is necessary to obtain atomic resolution structures of the damaged DNA. No such structures are available experimentally due to synthesis difficulties. Therefore, we employ extensive molecular mechanics and dynamics calculations for this purpose. The major IQ-DNA adduct in the specific DNA sequence d(5'G1G2C G3CCA3') - d(5'TGGCGCC3') with IQ modified at G3 is studied. The d(5'G1G2C G3CC3') sequence has recently been shown to be a hot-spot for mutations when IQ modification is at G3. Although this sequence is prone to -2 deletions via a ``slippage mechanism'' even when unmodified, a key question is why IQ increases the mutation frequency of the unmodified DNA by about 104 fold. Is there a structural feature imposed by IQ that is responsible? The molecular mechanics and dynamics program AMBER for nucleic acids with the latest force field was chosen for this work. This force field has been demonstrated to reproduce well the B-DNA structure. However, some parameters, the partial charges, bond lengths and angles, dihedral parameters of the modified residue, are not available in the AMBER database. We parameterized the force field using high level ab initio quantum calculations. We created 800 starting conformations which uniformly sampled in combination at 18° intervals three torsion angles that govern the IQ-DNA orientations, and energy minimized them. The most important structures are abnormal; the IQ damaged guanine is rotated out of its standard B

  16. Ab initio and work function and surface energy anisotropy of LaB6

    NARCIS (Netherlands)

    Uijttewaal, M. A.; de Wijs, G. A.; de Groot, R. A.

    2006-01-01

    Lanthanum hexaboride is one of the cathode materials most used in high-power electronics technology, but the many experimental results do not provide a consistent picture of the surface properties. Therefore, we report the first ab initio calculations of the work functions and surface energies of

  17. Mechanical properties of carbynes investigated by ab initio total-energy calculations

    DEFF Research Database (Denmark)

    Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola

    2012-01-01

    As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab initio total-energy simulations. In particular, we evaluate their linear...

  18. Pair potentials for alumina from ab initio results on the Al2O3 molecule

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Cicek, Z.; Tosi, M.P.

    2000-08-01

    We use results from an ab initio investigation by Chang et al. on energetically low-lying stationary points of the Al 2 O 3 molecule to determine interionic potentials for the Al-O, O-O and Al-Al pairs. Our results are discussed in the perspective of previous studies of the condensed phases of alumina, with special regard to the structure of its molten state. (author)

  19. Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.

    Science.gov (United States)

    Waldrop, Jonathan M; Song, Bo; Patkowski, Konrad; Wang, Xiaopo

    2015-05-28

    A new highly accurate potential energy curve for the krypton dimer was constructed using coupled-cluster calculations up to the singles, doubles, triples, and perturbative quadruples level, including corrections for core-core and core-valence correlation and for relativistic effects. The ab initio data points were fitted to an analytic potential which was used to compute the most important transport properties of the krypton gas. The viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor were calculated by the kinetic theory at low density and temperatures from 116 to 5000 K. The comparisons with literature experimental data as well as with values from other pair potentials indicate that our new potential is superior to all previous ones. The transport property values computed in this work are recommended as standard values over the complete temperature range.

  20. Ab Initio Description of Disordered Sr1−xKxFe2As2 Using the Coherent Potential Approximation

    KAUST Repository

    Pulikkotil, J. J.

    2010-04-29

    The electronic structure of disordered Sr1−xKxFe2As2 is studied by ab initio density functional theory. As no superstructure and/or atomic short range ordering is reported for Sr1−xKxFe2As2, the coherent potential approximation can be used to describe the effects of chemical disorder. We find clear deviations from the rigid band model characteristics. Nonmagnetic calculations show an enhancement of the density of states at the Fermi energy in the range 0.4≤x≤0.65, which coincides with the region where experiments observe an enhanced superconducting transition temperature, and antiferromagnetic calculations indicate a significant renormalization of states at Fermi energy. Analyzing the distribution of the Fe 3d states over the range 0≤x≤1 we propose an effective three band model.

  1. Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

    Science.gov (United States)

    Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

    2011-12-14

    A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

  2. Using Ab-Initio Calculations to Appraise Stm-Based - and Kink-Formation Energies

    Science.gov (United States)

    Feibelman, Peter J.

    2001-03-01

    Ab-initio total energies can and should be used to test the typically model-dependent results of interpreting STM morphologies. The benefits of such tests are illustrated here by ab-initio energies of step- and kink-formation on Pb and Pt(111) which show that the STM-based values of the kink energies must be revised. On Pt(111), the computed kink-energies for (100)- and (111)-microfacet steps are about 0.25 and 0.18 eV. These results imply a specific ratio of formation energies for the two step types, namely 1.14, in excellent agreement with experiment. If kink-formation actually cost the same energy on the two step types, an inference drawn from scanning probe observations of step wandering,(M. Giesen et al., Surf. Sci. 366, 229(1996).) this ratio ought to be 1. In the case of Pb(111), though computed energies to form (100)- and (111)-microfacet steps agree with measurement, the ab-initio kink-formation energies for the two step types, 41 and 60 meV, are 40-50% below experimental values drawn from STM images.(K. Arenhold et al., Surf. Sci. 424, 271(1999).) The discrepancy results from interpreting the images with a step-stiffness vs. kink-energy relation appropriate to (100) but not (111) surfaces. Good agreement is found when proper account of the trigonal symmetry of Pb(111) is taken in reinterpreting the step-stiffness data.

  3. Ab initio calculation of electron excitation energies in solids

    International Nuclear Information System (INIS)

    Louie, S.G.

    1996-02-01

    Progress in the first-principles calculation of electron excitation energies in solids is discussed. Quasiparticle energies are computed by expanding the electron self energy to first order in the screened Coulomb interaction in the so-called GW approximation. The method was applied to explain and predict spectroscopic properties of a variety of systems. Several illustrative applications to semiconductors, materials under pressure, chemisorption, and point defects in solids are presented. A recent reformulation of the method employing mixed- space functions and imaginary time techniques is also discussed

  4. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F{sup −} + CH{sub 3}F S{sub N}2 and proton-abstraction reactions

    Energy Technology Data Exchange (ETDEWEB)

    Szabó, István; Telekes, Hajnalka; Czakó, Gábor, E-mail: czako@chem.elte.hu [Laboratory of Molecular Structure and Dynamics, Institute of Chemistry, Eötvös University, H-1518 Budapest 112, P.O. Box 32 (Hungary)

    2015-06-28

    We develop a full-dimensional global analytical potential energy surface (PES) for the F{sup −} + CH{sub 3}F reaction by fitting about 50 000 energy points obtained by an explicitly correlated composite method based on the second-order Møller–Plesset perturbation-F12 and coupled-cluster singles, doubles, and perturbative triples-F12a methods and the cc-pVnZ-F12 [n = D, T] basis sets. The PES accurately describes the (a) back-side attack Walden inversion mechanism involving the pre- and post-reaction (b) ion-dipole and (c) hydrogen-bonded complexes, the configuration-retaining (d) front-side attack and (e) double-inversion substitution pathways, as well as (f) the proton-abstraction channel. The benchmark quality relative energies of all the important stationary points are computed using the focal-point analysis (FPA) approach considering electron correlation up to coupled-cluster singles, doubles, triples, and perturbative quadruples method, extrapolation to the complete basis set limit, core-valence correlation, and scalar relativistic effects. The FPA classical(adiabatic) barrier heights of (a), (d), and (e) are −0.45(−0.61), 46.07(45.16), and 29.18(26.07) kcal mol{sup −1}, respectively, the dissociation energies of (b) and (c) are 13.81(13.56) and 13.73(13.52) kcal mol{sup −1}, respectively, and the endothermicity of (f) is 42.54(38.11) kcal mol{sup −1}. Quasiclassical trajectory computations of cross sections, scattering (θ) and initial attack (α) angle distributions, as well as translational and internal energy distributions are performed for the F{sup −} + CH{sub 3}F(v = 0) reaction using the new PES. Apart from low collision energies (E{sub coll}), the S{sub N}2 excitation function is nearly constant, the abstraction cross sections rapidly increase with E{sub coll} from a threshold of ∼40 kcal mol{sup −1}, and retention trajectories via double inversion are found above E{sub coll} = ∼ 30 kcal mol{sup −1}, and at E{sub coll} =

  5. An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics

    International Nuclear Information System (INIS)

    Nakamura, Makoto; Obata, Masao; Morishita, Tetsuya; Oda, Tatsuki

    2014-01-01

    We present an ab initio approach for evaluating a free energy profile along a reaction coordinate by combining logarithmic mean force dynamics (LogMFD) and first-principles molecular dynamics. The mean force, which is the derivative of the free energy with respect to the reaction coordinate, is estimated using density functional theory (DFT) in the present approach, which is expected to provide an accurate free energy profile along the reaction coordinate. We apply this new method, first-principles LogMFD (FP-LogMFD), to a glycine dipeptide molecule and reconstruct one- and two-dimensional free energy profiles in the framework of DFT. The resultant free energy profile is compared with that obtained by the thermodynamic integration method and by the previous LogMFD calculation using an empirical force-field, showing that FP-LogMFD is a promising method to calculate free energy without empirical force-fields

  6. Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

    Science.gov (United States)

    Grabowski, Ireneusz; Lotrich, Victor

    2005-08-01

    A new approximate non-iterative procedure to obtain accurate correlation and exchange-correlation potentials of Kohn-Sham (KS) density functional theory (DFT) is presented. By carrying out only one step of the correlated optimized effective potential (OEP) iterations following the standard iterative exchange-only OEP, one can recover accurate correlation potentials corresponding to the orbital-dependent second-order many-body perturbation theory [MBPT(2)] energy functional that are hardly discernible from those obtained by the more expensive, fully iterative procedure. This new 'one-step' OEP-MBPT(2) algorithm reflects the non-iterative, perturbative algorithm of standard, canonical MBPT(2) of ab initio wave function theory, while it allows the correlation potentials to readjust and include the majority of the MBPT(2) correlation effect. It is also flexible in the treatment of exchange and the Hartree-Fock orbitals may be used in lieu of the exchange-only OEP orbitals, when the correlation or exchange-correlation potential is of interest.

  7. The computation of ionization potentials for second-row elements by ab initio and density functional theory methods

    International Nuclear Information System (INIS)

    Jursic, B.S.

    1996-01-01

    Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results

  8. Ab Initio Description of Disordered Sr1−xKxFe2As2 Using the Coherent Potential Approximation

    KAUST Repository

    Pulikkotil, J. J.; Schwingenschlö gl, Udo

    2010-01-01

    The electronic structure of disordered Sr1−xKxFe2As2 is studied by ab initio density functional theory. As no superstructure and/or atomic short range ordering is reported for Sr1−xKxFe2As2, the coherent potential approximation can be used

  9. Ab initio study of low-energy electron collisions with ethylene

    International Nuclear Information System (INIS)

    Trevisan, C.S.; Orel, A.E.; Rescigno, T.N.

    2003-01-01

    We present the results of an investigation of elastic electron scattering by ethylene C 2 H 4 with incident electron energies ranging from 0.5 to 20 eV, using the complex Kohn variational method. These fully ab initio calculations accurately reproduce experimental angular differential cross sections at energies below 3 eV. Low-energy electron scattering by ethylene is sensitive to the inclusion of electronic correlation and target-distortion effects. We therefore report results that describe the dynamic polarization of the target by the incident electron and involve calculations over a range of different geometries, including the effects of nuclear motion in the resonant 2 B 2g symmetry with an adiabatic nuclei treatment of the C-C stretch mode. The inclusion of dynamic polarization and the effect of nuclear motion are equally critical in obtaining accurate results. The calculated cross sections are compared with recent experimental measurements

  10. The potential of renewable energy

    International Nuclear Information System (INIS)

    Piot, M.

    2007-01-01

    This article presents and comments on definitions of the potential of renewable forms of energy and, in a second part, takes a look at the potentials mentioned in the energy perspectives published by the Swiss Federal Office of Energy (SFOE). The following potentials are looked at: technical potential, ecological potential, economic potential, exploitable and expected potentials, technical, economic and ecological expansion potentials, potential of particular technologies in Switzerland, exploitable and expected expansion potential. Four scenarios for expansion potential are briefly described

  11. Potential energies for the two lowest 1A' electronic states of H3+

    International Nuclear Information System (INIS)

    Ichihara, Akira; Yokoyama, Keiichi; Iwamoto, Osamu

    1998-11-01

    Potential energies for the two lowest 1 A' states of H 3 + at 701 different spatial geometries are tabulated. These energies have been calculated by the ab initio full configuration interaction method with a (8s6p2d1f) Gaussian type basis set. Features of avoided crossing of two surfaces as well as the potential well in the ground state can be produced by interpolating calculated energies. These ab initio energies are expressed as a function of three internuclear distances in the range from 0.6 to 10.0 bohr, and they are applicable to the molecular dynamics study for the H + + H 2 system. (author)

  12. Ab initio adiabatic and quasidiabatic potential energy surfaces of H ...

    Indian Academy of Sciences (India)

    by protons and electrons has been studied to rational- ize the cosmic ... reference configuration interaction (icMRCI) to study .... total number of contracted configurations was 292058 .... numerical integration of dynamical equations. To cir-.

  13. The ab initio model potential method. Second series transition metal elements

    International Nuclear Information System (INIS)

    Barandiaran, Z.; Seijo, L.; Huzinaga, S.

    1990-01-01

    The ab initio core method potential model (AIMP) has already been presented in its nonrelativistic version and applied to the main group and first series transition metal elements [J. Chem. Phys. 86, 2132 (1987); 91, 7011 (1989)]. In this paper we extend the AIMP method to include relativistic effects within the Cowan--Griffin approximation and we present relativistic Zn-like core model potentials and valence basis sets, as well as their nonrelativistic Zn-like core and Kr-like core counterparts. The pilot molecular calculations on YO, TcO, AgO, and AgH reveal that the 4p orbital is indeed a core orbital only at the end part of the series, whereas the 4s orbital can be safely frozen from Y to Cd. The all-electron and model potential results agree in 0.01--0.02 A in R e and 25--50 cm -1 in bar ν e if the same type of valence part of the basis set is used. The comparison of the relativistic results on AgH with those of the all-electron Dirac--Fock calculations by Lee and McLean is satisfactory: the absolute value of R e is reproduced within the 0.01 A margin and the relativistic contraction of 0.077 A is also very well reproduced (0.075 A). Finally, the relative magnitude of the effects of the core orbital change, mass--velocity potential, and Darwin potential on the net relativistic effects are analyzed in the four molecules studied

  14. Ab initio pseudopotential theory

    International Nuclear Information System (INIS)

    Yin, M.T.; Cohen, M.L.

    1982-01-01

    The ab initio norm-conserving pseudopotential is generated from a reference atomic configuration in which the pseudoatomic eigenvalues and wave functions outside the core region agree with the corresponding ab initio all-electron results within the density-functional formalism. This paper explains why such pseudopotentials accurately reproduce the all-electron results in both atoms and in multiatomic systems. In particular, a theorem is derived to demonstrate the energy- and perturbation-independent properties of ab initio pseudopotentials

  15. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules

    International Nuclear Information System (INIS)

    Fink, R.F.; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B.

    2008-01-01

    We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method

  16. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules

    Energy Technology Data Exchange (ETDEWEB)

    Fink, R.F. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)], E-mail: reinhold.fink@rub.de; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)

    2008-01-29

    We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method.

  17. 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.

  18. Construction of global ab initio potential energy surfaces for the HNS system and quantum dynamics calculations for the S({sup 3}P) + NH(X{sup 3}Σ) → NS(X{sup 2}Π) + H({sup 2}S) and N({sup 4}S) + SH(X{sup 2}Π) → NS(X{sup 2}Π) + H({sup 2}S) reactions

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Kazuma; Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp

    2014-08-17

    Highlights: • Low-lying three potential energy surfaces for the HNS/HSN system are developed. • Quantum scattering calculations are performed for S + NH and N + SH reactions. • NS production mechanisms from S + NH and N + SH reactions are discussed. - Abstract: The lowest three adiabatic potential energy surfaces (1{sup 1}A′, 1{sup 1}A″ and 1{sup 3}A″) of the HNS molecular system have been developed using ab initio MRCI + Q-level electronic structure calculations with a complete-basis-set approach in order to understand the NS production mechanisms from the S({sup 3}P) + NH(X{sup 3}Σ) → NS(X{sup 2}Π) + H({sup 2}S) and N({sup 4}S) + SH(X{sup 2}Π) → NS(X{sup 2}Π) + H({sup 2}S) reactions. The results of time-independent quantum reactive scattering calculations show that the reactions proceed with the contribution of both direct and HNS/HSN complex-forming mechanisms on all the three potential energy surfaces. It is found that the reaction dynamics is not entirely statistical and cannot be described with a simple capture theory despite that the reactions are barrierless with large exoergicity.

  19. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K--Au), fourth-row (Rb--Ag), and fifth-row (Cs--Au) atoms. The outermost core orbitals: corresponding to the ns 2 np 6 configuration for the three rows here: are not replaced by the ECP but are treated on an equal footing with the nd, (n+1)s and (n+1)p valence orbitals. These ECP's have been derived for use in molecular calculations where these outer core orbitals need to be treated explicitly rather than to be replaced by an ECP. The ECP's for the forth and fifth rows also incorporate the mass--velocity and Darwin relativistic effects into the potentials. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3s, 3p, 3d, 4s, 4p), (4s, 4p, 4d, 5s, 5p), and (5s, 5p, 5d, 6s, 6p) ortibals of the three respective rows

  20. AB INITIO Modeling of Thermomechanical Properties of Mo-Based Alloys for Fossil Energy Conversion

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Wai-Yim

    2013-12-31

    In this final scientific/technical report covering the period of 3.5 years started on July 1, 2011, we report the accomplishments on the study of thermo-mechanical properties of Mo-based intermetallic compounds under NETL support. These include computational method development, physical properties investigation of Mo-based compounds and alloys. The main focus is on the mechanical and thermo mechanical properties at high temperature since these are the most crucial properties for their potential applications. In particular, recent development of applying ab initio molecular dynamic (AIMD) simulations to the T1 (Mo{sub 5}Si{sub 3}) and T2 (Mo{sub 5}SiB{sub 2}) phases are highlighted for alloy design in further improving their properties.

  1. Influence of interfacial scattering and surface roughness on giant magnetoresistance in Fe/Cr trilayers using ab initio layer potentials

    International Nuclear Information System (INIS)

    Pereiro, M.; Botana, J.; Baldomir, D.; Warda, K.; Wojtczak, L.; Man'kovsky, S.V.; Iglesias, M.; Pardo, V.; Arias, J.E.

    2005-01-01

    Ab initio full-potential linearized augmented-plane-wave (FP-LAPW) method combined with the semiclassical Boltzmann formalism was employed to calculate the giant magnetoresistance ratio in the trilayers nFe/3Cr/nFe (1=< n=<8). The present results emphasize the very important role of the ferromagnetic layer as well as the interfacial scattering and surface roughness on the giant magnetoresistance effect

  2. Ab initio molecular dynamics simulations of low energy recoil events in MgO

    International Nuclear Information System (INIS)

    Petersen, B. A.; Liu, B.; Weber, W. J.; Oak Ridge National Laboratory; Zhang, Y.; Oak Ridge National Laboratory

    2017-01-01

    In this paper, low-energy recoil events in MgO are studied using ab initio molecular dynamics simulations to reveal the dynamic displacement processes and final defect configurations. Threshold displacement energies, E_d, are obtained for Mg and O along three low-index crystallographic directions, [100], [110], and [111]. The minimum values for E_d are found along the [110] direction consisting of the same element, either Mg or O atoms. Minimum threshold values of 29.5 eV for Mg and 25.5 eV for O, respectively, are suggested from the calculations. For other directions, the threshold energies are considerably higher, 65.5 and 150.0 eV for O along [111] and [100], and 122.5 eV for Mg along both [111] and [100] directions, respectively. These results show that the recoil events in MgO are partial-charge transfer assisted processes where the charge transfer plays an important role. Finally, there is a similar trend found in other oxide materials, where the threshold displacement energy correlates linearly with the peak partial-charge transfer, suggesting this behavior might be universal in ceramic oxides.

  3. Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.

    Science.gov (United States)

    Swerts, Ben; Chibotaru, Liviu F; Lindh, Roland; Seijo, Luis; Barandiaran, Zoila; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F A

    2008-04-01

    In this article, we present a fragment model potential approach for the description of the crystalline environment as an extension of the use of embedding ab initio model potentials (AIMPs). The biggest limitation of the embedding AIMP method is the spherical nature of its model potentials. This poses problems as soon as the method is applied to crystals containing strongly covalently bonded structures with highly nonspherical electron densities. The newly proposed method addresses this problem by keeping the full electron density as its model potential, thus allowing one to group sets of covalently bonded atoms into fragments. The implementation in the MOLCAS 7.0 quantum chemistry package of the new method, which we call the embedding fragment ab inito model potential method (embedding FAIMP), is reported here, together with results of CASSCF/CASPT2 calculations. The developed methodology is applied for two test problems: (i) the investigation of the lowest ligand field states (2)A1 and (2)B1 of the Cr(V) defect in the YVO4 crystal and (ii) the investigation of the lowest ligand field and ligand-metal charge transfer (LMCT) states at the Mn(II) substitutional impurity doped into CaCO3. Comparison with similar calculations involving AIMPs for all environmental atoms, including those from covalently bounded units, shows that the FAIMP treatment of the YVO4 units surrounding the CrO4(3-) cluster increases the excitation energy (2)B1 → (2)A1 by ca. 1000 cm(-1) at the CASSCF level of calculation. In the case of the Mn(CO3)6(10-) cluster, the FAIMP treatment of the CO3(2-) units of the environment give smaller corrections, of ca. 100 cm(-1), for the ligand-field excitation energies, which is explained by the larger ligands of this cluster. However, the correction for the energy of the lowest LMCT transition is found to be ca. 600 cm(-1) for the CASSCF and ca. 1300 cm(-1) for the CASPT2 calculation.

  4. Analytical modeling of electron energy loss spectroscopy of graphene: Ab initio study versus extended hydrodynamic model.

    Science.gov (United States)

    Djordjević, Tijana; Radović, Ivan; Despoja, Vito; Lyon, Keenan; Borka, Duško; Mišković, Zoran L

    2018-01-01

    We present an analytical modeling of the electron energy loss (EEL) spectroscopy data for free-standing graphene obtained by scanning transmission electron microscope. The probability density for energy loss of fast electrons traversing graphene under normal incidence is evaluated using an optical approximation based on the conductivity of graphene given in the local, i.e., frequency-dependent form derived by both a two-dimensional, two-fluid extended hydrodynamic (eHD) model and an ab initio method. We compare the results for the real and imaginary parts of the optical conductivity in graphene obtained by these two methods. The calculated probability density is directly compared with the EEL spectra from three independent experiments and we find very good agreement, especially in the case of the eHD model. Furthermore, we point out that the subtraction of the zero-loss peak from the experimental EEL spectra has a strong influence on the analytical model for the EEL spectroscopy data. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

    Science.gov (United States)

    Burnham, Christian J.; Futera, Zdenek; English, Niall J.

    2018-03-01

    The force-matching method has been applied to parameterise an empirical potential model for water-water and water-hydrogen intermolecular interactions for use in clathrate-hydrate simulations containing hydrogen guest molecules. The underlying reference simulations constituted ab initio molecular dynamics (AIMD) of clathrate hydrates with various occupations of hydrogen-molecule guests. It is shown that the resultant model is able to reproduce AIMD-derived free-energy curves for the movement of a tagged hydrogen molecule between the water cages that make up the clathrate, thus giving us confidence in the model. Furthermore, with the aid of an umbrella-sampling algorithm, we calculate barrier heights for the force-matched model, yielding the free-energy barrier for a tagged molecule to move between cages. The barrier heights are reasonably large, being on the order of 30 kJ/mol, and are consistent with our previous studies with empirical models [C. J. Burnham and N. J. English, J. Phys. Chem. C 120, 16561 (2016) and C. J. Burnham et al., Phys. Chem. Chem. Phys. 19, 717 (2017)]. Our results are in opposition to the literature, which claims that this system may have very low barrier heights. We also compare results to that using the more ad hoc empirical model of Alavi et al. [J. Chem. Phys. 123, 024507 (2005)] and find that this model does very well when judged against the force-matched and ab initio simulation data.

  6. Ab-initio study of the dielectric response of high-permittivity perovskites for energy storage

    International Nuclear Information System (INIS)

    Do-Amaral-De-Andrade-Sophia, Gustavo

    2014-01-01

    Many of materials based on transition metals have a wide range of applications, such as the storage of energy, due to their peculiar properties (high-dielectric constants, ferro-electricity,...). The knowledge of their bulk properties is essential in designing targeted devices with high performance. For instance, ABO 3 perovskites are peculiarly interesting for their atomic structural flexibility, allowing high number of atoms substitution and giving them specific chemical and electrical properties compared to the pure compounds. In this context, first principles calculations can be useful to understand the structural and electronic properties of these materials. The pressure-induced giant dielectric anomaly of ABO 3 perovskites has been investigated at the ab initio level. Its mechanism has been analyzed in terms of thermodynamic phase stability, structural and phonon contributions and Born effective charges. It is shown that the IR-active soft phonon is responsible for the anomaly. This mode always involves a displacement and a deformation of the oxygen octahedra, while the roles of A and B ions vary among the materials and between high- and low-pressure phase transitions. A sharp increase in the phonon amplitude near the phase transition gives rise to the dielectric anomaly. The use of hybrid functionals is required for agreement with experimental data. The calculations show that the dielectric anomaly in the pressure-induced phase transitions of these perovskites is a property of the bulk material. (author)

  7. Uncertainties in scaling factors for ab initio vibrational zero-point energies

    Science.gov (United States)

    Irikura, Karl K.; Johnson, Russell D.; Kacker, Raghu N.; Kessel, Rüdiger

    2009-03-01

    Vibrational zero-point energies (ZPEs) determined from ab initio calculations are often scaled by empirical factors. An empirical scaling factor partially compensates for the effects arising from vibrational anharmonicity and incomplete treatment of electron correlation. These effects are not random but are systematic. We report scaling factors for 32 combinations of theory and basis set, intended for predicting ZPEs from computed harmonic frequencies. An empirical scaling factor carries uncertainty. We quantify and report, for the first time, the uncertainties associated with scaling factors for ZPE. The uncertainties are larger than generally acknowledged; the scaling factors have only two significant digits. For example, the scaling factor for B3LYP/6-31G(d) is 0.9757±0.0224 (standard uncertainty). The uncertainties in the scaling factors lead to corresponding uncertainties in predicted ZPEs. The proposed method for quantifying the uncertainties associated with scaling factors is based upon the Guide to the Expression of Uncertainty in Measurement, published by the International Organization for Standardization. We also present a new reference set of 60 diatomic and 15 polyatomic "experimental" ZPEs that includes estimated uncertainties.

  8. Calculation of intermolecular potentials for H2−H2 and H2−O2 dimers ab initio and prediction of second virial coefficients

    International Nuclear Information System (INIS)

    Pham Van, Tat; Deiters, Ulrich K.

    2015-01-01

    Highlights: • We construct the angular orientations of dimers H 2 −H 2 and H 2 −O 2 . • We calculate the ab initio intermolecular interaction energies for all built orientations. • Extrapolating the interaction energies to the complete basis set limit aug-cc-pV23Z. • We develop two 5-site ab initio intermolecular potentials of dimers H 2 −H 2 , H 2 −O 2 . • Calculating the virial coefficients of dimer H 2 −H 2 and H 2 −O 2 . - Abstract: The intermolecular interaction potentials of the dimers H 2 −H 2 and H 2 −O 2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Møller–Plesset perturbation theory (at levels 2–4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen–oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations

  9. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  10. Ab initio pair potentials for FCC metals: An application of the method of Moebius transform

    International Nuclear Information System (INIS)

    Mookerjee, A.; Chen Nanxian; Kumar, V.; Satter, M.A.

    1991-10-01

    We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs

  11. NH2- in a cold ion trap with He buffer gas: Ab initio quantum modeling of the interaction potential and of state-changing multichannel dynamics

    Science.gov (United States)

    Hernández Vera, Mario; Yurtsever, Ersin; Wester, Roland; Gianturco, Franco A.

    2018-05-01

    We present an extensive range of accurate ab initio calculations, which map in detail the spatial electronic potential energy surface that describes the interaction between the molecular anion NH2 - (1A1) in its ground electronic state and the He atom. The time-independent close-coupling method is employed to generate the corresponding rotationally inelastic cross sections, and then the state-changing rates over a range of temperatures from 10 to 30 K, which is expected to realistically represent the experimental trapping conditions for this ion in a radio frequency ion trap filled with helium buffer gas. The overall evolutionary kinetics of the rotational level population involving the molecular anion in the cold trap is also modelled during a photodetachment experiment and analyzed using the computed rates. The present results clearly indicate the possibility of selectively detecting differences in behavior between the ortho- and para-anions undergoing photodetachment in the trap.

  12. Probing potential energy curves of C2- by translational energy spectrometry

    International Nuclear Information System (INIS)

    Gupta, A.K.; Aravind, G.; Krishnamurthy, M.

    2004-01-01

    We present studies on collision induced dissociation of C 2 - with Ar at an impact energy of 15 keV. The C - fragment ion kinetic-energy release (KER) distribution is measured and is used to compute the KER in the center of mass (c.m.) frame (KER c.m. ). We employ the reflection method to deduce an effective repulsive potential-energy curve for the molecular anion that is otherwise difficult to evaluate from quantum computational methods. The nuclear wave packet of the molecular ion in the initial ground state is computed by the semiclassical WKB method using the potential-energy curve of the 2 Σ g + ground electronic state calculated by an ab initio quantum computation method. The ground-state nuclear wave packet is reflected on a parametrized repulsive potential-energy curve where the parameters are determined by fitting the measured KER c.m. with the calculated KER distribution

  13. Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

    Science.gov (United States)

    2018-01-01

    We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density-functional theory (QEDFT).1−5 Our construction employs the optimized-effective potential (OEP) approach by means of the Sternheimer equation to avoid the explicit calculation of unoccupied states. We demonstrate the efficiency of the scheme by applying it to an exactly solvable GaAs quantum ring model system, a single azulene molecule, and chains of sodium dimers, all located in optical cavities and described in full real space. While the first example is a two-dimensional system and allows to benchmark the employed approximations, the latter two examples demonstrate that the correlated electron-photon interaction appreciably distorts the ground-state electronic structure of a real molecule. By using this scheme, we not only construct typical electronic observables, such as the electronic ground-state density, but also illustrate how photon observables, such as the photon number, and mixed electron-photon observables, for example, electron–photon correlation functions, become accessible in a density-functional theory (DFT) framework. This work constitutes the first three-dimensional ab initio calculation within the new QEDFT formalism and thus opens up a new computational route for the ab initio study of correlated electron–photon systems in quantum cavities. PMID:29594185

  14. Intermolecular potential energy surface and thermophysical properties of propane.

    Science.gov (United States)

    Hellmann, Robert

    2017-03-21

    A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations level of theory for 9452 configurations. An analytical site-site potential function with 14 sites per molecule was fitted to the calculated interaction energies. To validate the analytical PES, the second virial coefficient and the dilute gas shear viscosity and thermal conductivity of propane were computed. The dispersion part of the potential function was slightly adjusted such that quantitative agreement with the most accurate experimental data for the second virial coefficient at room temperature was achieved. The adjusted PES yields values for the three properties that are in very good agreement with the best experimental data at all temperatures.

  15. Wind energy potential in Bulgaria

    International Nuclear Information System (INIS)

    Shtrakov, Stanko Vl.

    2009-01-01

    In this study, wind characteristic and wind energy potential in Bulgaria were analyzed using the wind speed data. The wind energy potential at different sites in Bulgaria has been investigated by compiling data from different sources and analyzing it using a software tool. The wind speed distribution curves were obtained by using the Weibull and Rayleigh probability density functions. The results relating to wind energy potential are given in terms of the monthly average wind speed, wind speed probability density function (PDF), wind speed cumulative density function (CDF), and wind speed duration curve. A technical and economic assessment has been made of electricity generation from three wind turbines having capacity of (60, 200, and 500 kW). The yearly energy output capacity factor and the electrical energy cost of kWh produced by the three different turbines were calculated

  16. The potential of biogas energy

    International Nuclear Information System (INIS)

    Acaroglu, M.; Hepbasli, A.; Kocar, G.

    2005-01-01

    Biogas technology has been known about for a long time, but in recent years the interest in it has significantly increased, especially due to the higher costs and the rapid depletion of fossil fuels as well as their environmental considerations. The main objective of the present study is to investigate the potential of biogas energy in the 15 European Union (EU) countries and in Turkey, which is seeking admission to the EU and is trying to meet EU environmental standards. Biogas energy potential of the 15 EU countries is estimated to be about 800 PJ. Besides this, Turkey's annual animal waste potential is obtained to be about 11.81 million tons with a biogas energy equivalent of 53.6 PJ. It is expected that this study will be helpful in developing highly applicable and productive planning for energy policies towards the optimum utilization of biogas energy. (author)

  17. The potential of renewable energies

    International Nuclear Information System (INIS)

    Glubrecht, H.

    1998-01-01

    If one compares the progress in research and development of renewable energy applications with the finding which has been granted to these activities during the 23 years after the first oil shock, one cannot but be very impressed. It is indicated in this paper hoe comprehensive the potential of renewable energy is. One should take into account that the methods described form a broad interdisciplinary field in contrast to fossil and nuclear technologies. From technical point of view the present and future energy demand can be met by the broad spectrum of renewable energies in combination with energy conservation. Many of these techniques are already economically competitive: solar architecture, wind energy, hydropower, low temperature heat production, photovoltaic for remote areas, various types of biomass application, geothermal energy although not exactly renewable. The future of renewable energies will depend on opening markets for these techniques

  18. Nuclear energy: potentiality and implications

    International Nuclear Information System (INIS)

    Bahgat, Gawdat

    2008-01-01

    After a discussion about a broad definition of energy security and about the main challenges facing a potential nuclear renaissance, the article analyses how the European Union and the United States have addressed these challenges. There is no doubt that nuclear power will remain an important component of global energy mix, but it should not be seen as a panacea to the flows in the global energy markets [it

  19. World potential of renewable energies

    Energy Technology Data Exchange (ETDEWEB)

    Dessus, B; Devin, B; Pharabod, F

    1991-07-01

    A comprehensive analysis, region by region, of the actually accessible renewable energies at a given horizon, is presented. The same methodology as the one employed to derive ``proven fossil energy reserves`` from ``energy resources`` is adopted, in which resources are defined by quantitative information on physical potential, while reserves take into account technical and economical accessibility. As renewable resources are fluctuating with time and are diluted in space and not readily transportable or storeable, it is necessary to consider the presence of populations or activities near enough to be able to profit by these diluted and volatile energies.

  20. Ab initio correlated study of the Al13H- anion: Isomers, their kinetic stability and vertical detachment energies

    Science.gov (United States)

    Moc, Jerzy

    2012-01-01

    We report correlated ab initio calculations for the Al13H- cluster anion isomers, their kinetic stability and vertical detachment energies (VDEs). Of the two most energetically favored anion structures involving H atom in terminal and threefold bridged sites of the icosahedral Al13-, the higher energy ‘threefold bridged' isomer is shown to be of low kinetic stability. Our results are consistent with the recent photoelectron spectroscopy (PE) study of Grubisic et al. who observed two distinct Al13H- isomers, one of them identified as ‘metastable'. The VDE energies computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level for the ‘terminal' and ‘threefold bridged' Al13H- isomers of 3.21 and 2.32 eV are in good agreement with those determined in the PE study.

  1. Accurate double many-body expansion potential energy surface of HS2A2A′) by scaling the external correlation

    International Nuclear Information System (INIS)

    Zhang Lu-Lu; Song Yu-Zhi; Gao Shou-Bao; Zhang Yuan; Meng Qing-Tian

    2016-01-01

    A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS 2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pV Q Z basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol −1 . The topographical features of the HS 2 (A 2 A′) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS 2 (A 2 A′) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. (paper)

  2. Energy intensities: Prospects and potential

    International Nuclear Information System (INIS)

    Anon.

    1992-01-01

    In the previous chapter, the author described how rising activity levels and structural change are pushing toward higher energy use in many sectors and regions, especially in the developing countries. The extent to which more activity leads to greater energy use will depend on the energy intensity of end-use activities. In this chapter, the author presents an overview of the potential for intensity reductions in each sector over the next 10-20 years. It is not the author's intent to describe in detail the various technologies that could be employed to improve energy efficiency, which has been done by others (see, for example, Lovins ampersand Lovins, 1991; Goldembert et al., 1987). Rather, he discusses the key factors that will shape future energy intensities in different parts of the world, and gives a sense for the changes that could be attained if greater attention were given to accelerate efficiency improvement. The prospects for energy intensities, and the potential for reduction, vary among sectors and parts of the world. In the majority of cases, intensities are tending to decline as new equipment and facilities come into use and improvements are made on existing stocks. The effect of stock turnover will be especially strong in the developing countries, where stocks are growing at a rapid pace, and the Former East Bloc, where much of the existing industrial plant will eventually be retired and replaced with more modern facilities. While reductions in energy intensity are likely in most areas, there is a large divergence between the technical and economic potential for reducing energy intensities and the direction in which present trends are moving. In the next chapter, the author presents scenarios that illustrate where trends are pointing, and what could be achieved if improving energy efficiency were a focus of public policies. 53 refs., 4 figs., 2 tabs

  3. Ionization energies of aqueous nucleic acids: Photoelectron spectroscopy of pyridine nucleosides and ab initio calculations

    Czech Academy of Sciences Publication Activity Database

    Slavíček, Petr; Winter, B.; Faubel, M.; Bradforth, S. E.; Jungwirth, Pavel

    2009-01-01

    Roč. 131, č. 18 (2009), s. 6460-6467 ISSN 0002-7863 R&D Projects: GA MŠk LC512; GA ČR GA203/08/0114 Grant - others:GA ČR(CZ) GP203/07/P449 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503 Keywords : DNA bases * photoelectron spectroscopy * ab initio calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 8.580, year: 2009

  4. Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form.

    Science.gov (United States)

    Galvão, B R L; Rodrigues, S P J; Varandas, A J C

    2008-07-28

    A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized from extensive accurate multireference configuration interaction energies extrapolated to the complete basis set limit. The new function mimics also the complicated Sigma/Pi crossing that arises at linear geometries of the water molecule.

  5. Assessment of triton potential energy

    International Nuclear Information System (INIS)

    Friar, J.L.; Payne, G.L.

    1995-01-01

    An assessment is made of the dominant features contributing to the triton potential energy, with the objective of understanding qualitatively their origins and sensitivities. Relativistic effects, short-range repulsion, and OPEP dominance are discussed. A determination of the importance of various regions of nucleon-nucleon separation is made numerically. (author)

  6. Ab initio study of low-energy electrons interacting with HCN molecules

    International Nuclear Information System (INIS)

    Jain, A.; Norcross, D.W.

    1984-01-01

    Our earlier study of low-energy electron scattering with HCN molecules is further improved by treating exchange exactly (in a separable exchange approximation 2 ) in Σ, π and Δ symmetries: the 3.8 eV π resonance is shifted towards lower energy (2.56 eV, the experimental position is around 2.26 eV 3 ), while in Σ and the Δ symmetries the difference is within 15%. We also study possible negative ion states of HCN by calculating potential energy curves with respect to C-H and C-N stretches. For example, there is evidence of an avoiding crossing between a 1Σ + and a 2Σ + state (C-H stretch) of HCN -

  7. Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of ;universality; features

    Science.gov (United States)

    Bertoldi, Dalía S.; Ramos, Susana B.; Guillermet, Armando Fernández

    2017-08-01

    We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a material-dependent scaling length, as suggested in classical works by Rose, Ferrante, Smith and collaborators. Using this model, and "universal" values for the function and its first and second derivatives at the equilibrium distance (z=0), three general interrelations between EOS parameters and the cohesive energy are obtained. The first correlation involves the bulk modulus, and the second, the thermal expansion coefficient. In order to test these results an extensive database is developed, which involves available experimental data, and results of current ab initio density-functional-theory calculations using the VASP code. In particular, the 0 K values for volume, bulk modulus, its pressure derivative, and the cohesive energy of 27 elements belonging to the first (Sc, Ti, V, Cr, Fe, Co, Ni, Cu, Zn), second (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) and third (Hf, Ta, W, Re, Os, Ir, Pt, Au) transition row of the Periodic Table are calculated ab initio and used to test the present results. The third correlation obtained, allows an evaluation of the third derivative of F(z) at z=0 for the current elements. With this new information, a discussion is presented of the possibility of finding a "universal" F(z) versus z function able to account accurately for the pressure derivative of the bulk modulus of the transition elements.

  8. A new empirical potential energy function for Ar2

    Science.gov (United States)

    Myatt, Philip T.; Dham, Ashok K.; Chandrasekhar, Pragna; McCourt, Frederick R. W.; Le Roy, Robert J.

    2018-06-01

    A critical re-analysis of all available spectroscopic and virial coefficient data for Ar2 has been used to determine an improved empirical analytic potential energy function that has been 'tuned' to optimise its agreement with viscosity, diffusion and thermal diffusion data, and whose short-range behaviour is in reasonably good agreement with the most recent ab initio calculations for this system. The recommended Morse/long-range potential function is smooth and differentiable at all distances, and incorporates both the correct theoretically predicted long-range behaviour and the correct limiting short-range functional behaviour. The resulting value of the well depth is ? cm-1 and the associated equilibrium distance is re = 3.766 (±0.002) Å, while the 40Ar s-wave scattering length is -714 Å.

  9. The potential of renewable energy

    Energy Technology Data Exchange (ETDEWEB)

    1990-03-01

    On June 27 and 28, 1989, the US Department of Energy (DOE) national laboratories were convened to discuss plans for the development of a National Energy Strategy (NES) and, in particular, the analytic needs in support of NES that could be addressed by the laboratories. As a result of that meeting, interlaboratory teams were formed to produce analytic white papers on key topics, and a lead laboratory was designated for each core laboratory team. The broad-ranging renewables assignment is summarized by the following issue statement from the Office of Policy, Planning and Analysis: to what extent can renewable energy technologies contribute to diversifying sources of energy supply What are the major barriers to greater renewable energy use and what is the potential timing of widespread commercialization for various categories of applications This report presents the results of the intensive activity initiated by the June 1989 meeting to produce a white paper on renewable energy. Scores of scientists, analysts, and engineers in the five core laboratories gave generously of their time over the past eight months to produce this document. Their generous, constructive efforts are hereby gratefully acknowledged. 126 refs., 44 figs., 32 tabs.

  10. Ab initio calculations of dissociative excitation of water and methane molecules upon electron impact at low energies

    International Nuclear Information System (INIS)

    Gil, T.J.; McCurdy, C.W.; Rescigno, T.N.; Lengsfield, B.H. III

    1994-01-01

    The authors are reporting results of ab-initio calculations of electron-impact excitation of water and methane occurring at scattering energies up to 60 eV. The authors consider dissociative excited states of both systems since the understanding of their chemistry has considerable importance in plasma technology and atmospheric research. In the case of methane the authors are dealing with the promotion of a valence electron into Rydberg orbitals, while in water the excited states have one electron in an antibonding unoccupied valence orbital and support Feshbach resonances. The authors discuss issues related to convergence of the close-coupling expansion in the case of Rydberg excitation, where the authors have coupled up to 16 channels. The practical realization of the calculation within the framework of the complex Kohn variational principle represents merging of quantum chemistry and quantum scattering theory and is also discussed

  11. Potential energy function of CN-

    Czech Academy of Sciences Publication Activity Database

    Špirko, Vladimír; Polák, Rudolf

    2008-01-01

    Roč. 248, č. 1 (2008), s. 77-80 ISSN 0022-2852 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550511; GA AV ČR IAA400400504 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40400503 Keywords : potential energy curve * fundamental transition * spectroscopic constants Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.636, year: 2008

  12. Numerical integration for ab initio many-electron self energy calculations within the GW approximation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Fang, E-mail: fliu@lsec.cc.ac.cn [School of Statistics and Mathematics, Central University of Finance and Economics, Beijing 100081 (China); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Vigil-Fowler, Derek, E-mail: vigil@berkeley.edu [Department of Physics, University of California, Berkeley, CA 94720 (United States); Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lischner, Johannes, E-mail: jlischner597@gmail.com [Department of Physics, University of California, Berkeley, CA 94720 (United States); Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kemper, Alexander F., E-mail: afkemper@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Sharifzadeh, Sahar, E-mail: ssharifz@bu.edu [Department of Electrical and Computer Engineering and Division of Materials Science and Engineering, Boston University, Boston, MA 02215 (United States); Jornada, Felipe H. da, E-mail: jornada@berkeley.edu [Department of Physics, University of California, Berkeley, CA 94720 (United States); Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Deslippe, Jack, E-mail: jdeslippe@lbl.gov [NERSC, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); and others

    2015-04-01

    We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in Green's function first, replaces the numerator of the integrand with a piecewise polynomial approximation, and performs principal value integration on subintervals analytically. We give the error bound of our numerical integration scheme and show by numerical examples that it is more reliable and accurate than the standard quadrature rules such as the composite trapezoidal rule. We also discuss the benefit of using different self energy expressions to perform the numerical convolution at different frequencies.

  13. Worldwide potential of wind energy

    Energy Technology Data Exchange (ETDEWEB)

    Flavin, C

    1982-01-01

    A well-documented discussion is presented dealing with the worldwide potential of wind energy as a source of electrical and mechanical power. It is pointed out that 2% of the solar insolation is converted to wind kinetic energy; it is constantly renewed and nondepletable. Efficiency of windmills are discussed (20 to 40%) and payback periods of less than 5 years are cited. Effects of wind velocity and site location are described. Wind pumps are reviewed and the need for wind pumps, particularly in the developing countries is stressed. The generation of electricity by windmills using small turbines is reviewed and appears promising in areas with wind velocities greater than 12 mi/hr. The development of large windmills and groups of windmills (windfarms) for large scale electrical power is discussed, illustrated, and reviewed (offshore sites included). Environmental and safety problems are considered as well as the role of electrical utilities, government support and research activities. It is concluded that the potential contribution of wind energy is immense and that mechanical windmills may become one of the most important renewable technologies. Electrical generating potential is estimated at 20 to 30% of electrical needs. International programs are discussed briefly. 57 references. (MJJ)

  14. Wind energy potential in India

    International Nuclear Information System (INIS)

    Rangarajan, S.

    1995-01-01

    Though located in the tropics, India is endowed with substantial wind resources because of its unique geographical location which gets fully exposed to both the south-west and north-east monsoon winds. The westerly winds of the south-west monsoons provide bulk of the wind potential. Areas with mean annual wind speed exceeding 18 k mph and areas with mean annual power density greater than 140 W/m 2 have been identified using the wind data collected by the wind monitoring project funded by the Ministry of Non-conventional Energy Sources (MNES). Seasonal variations in wind speed at selected locations are discussed as also the frequency distribution of hourly wind speed. Annual capacity factors for 250 kW wind electric generators have been calculated for several typical locations. A good linear correlation has been found between mean annual wind speed and mean annual capacity factor. A method is described for assessing wind potential over an extended region where adequate data is available. It is shown that the combined wind energy potential over five selected areas of limited extent in Gujarat, Andhra Pradesh and Tamil Nadu alone amounts to 22,000 MW under the assumption of 20 per cent land availability for installing wind farms. For a higher percentage of land availability, the potential will be correspondingly higher. (author). 12 refs., 6 figs., 3 tabs

  15. Potential energy center site investigations

    International Nuclear Information System (INIS)

    Savage, W.F.

    1977-01-01

    Past studies by the AEC, NRC, NSF and others have indicated that energy centers have certain advantages over dispersed siting. There is the need, however, to investigate such areas as possible weather modifications due to major heat releases, possible changes in Federal/state/local laws and institutional arrangements to facilitate implementation of energy centers, and to assess methods of easing social and economic pressures on a surrounding community due to center construction. All of these areas are under study by ERDA, but there remains the major requirement for the study of a potential site to yield a true assessment of the energy center concept. In this regard the Division of Nuclear Research and Applications of ERDA is supporting studies by the Southern and Western Interstate Nuclear Boards to establish state and utility interest in the concept and to carry out screening studies of possible sites. After selection of a final site for center study , an analysis will be made of the center including technical areas such as heat dissipation methods, water resource management, transmission methods, construction methods and schedules, co-located fuel cycle facilities, possible mix of reactor types, etc. Additionally, studies of safeguards, the interaction of all effected entities in the siting, construction, licensing and regulation of a center, labor force considerations in terms of local impact, social and economic changes, and financing of a center will be conducted. It is estimated that the potential site study will require approximately two years

  16. Free energy landscape of dissociative adsorption of methane on ideal and defected graphene from ab initio simulations

    Science.gov (United States)

    Wlazło, M.; Majewski, J. A.

    2018-03-01

    We study the dissociative adsorption of methane at the surface of graphene. Free energy profiles, which include activation energies for different steps of the reaction, are computed from constrained ab initio molecular dynamics. At 300 K, the reaction barriers are much lower than experimental bond dissociation energies of gaseous methane, strongly indicating that the graphene surface acts as a catalyst of methane decomposition. On the other hand, the barriers are still much higher than on the nickel surface. Methane dissociation therefore occurs at a higher rate on nickel than on graphene. This reaction is a prerequisite for graphene growth from a precursor gas. Thus, the growth of the first monolayer should be a fast and efficient process while subsequent layers grow at a diminished rate and in a more controllable manner. Defects may also influence reaction energetics. This is evident from our results, in which simple defects (Stone-Wales defect and nitrogen substitution) lead to different free energy landscapes at both dissociation and adsorption steps of the process.

  17. Ab initio calculation of scattering length and cross sections at very low energies for electron-helium scattering

    International Nuclear Information System (INIS)

    Saha, H.P.

    1993-01-01

    The multiconfiguration Hartree-Fock method for continuum wave functions has been used to calculate the scattering length and phase shifts over extremely low energies ranging from 0 to 1 eV very accurately for electron-helium scattering. The scattering length is calculated very accurately with wave functions computed exactly at zero energy, resulting in an upper bound of 1.1784. The electron correlation and polarization of the target by the scattering electron, which are very important in these calculations, have been taken into account in an accurate ab initio manner through the configuration-interaction procedure by optimizing both bound and continuum orbitals simultaneously at each kinetic energy of the scattered electron. Detailed results for scattering length, differential, total, and momentum-transfer cross sections obtained from the phase shifts are presented. The present scattering length is found to be in excellent agreement with the experimental result of Andrick and Bitsch [J. Phys. B 8, 402 (1975)] and the theoretical result of O'Malley, Burke, and Berrington [J. Phys. B 12, 953 (1979)]. There is excellent agreement between the present total cross sections and the corresponding experimental measurements of Buckman and Lohmann [J. Phys. B 19, 2547 (1986)]. The present momentum-transfer cross sections also show remarkable agreement with the experimental results of Crompton, Elford, and Robertson [Aust. J. Phys. 23, 667 (1970)

  18. Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

    Directory of Open Access Journals (Sweden)

    A. Glensk

    2014-02-01

    Full Text Available We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from T=0  K up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost linearly with temperature. The resulting highly nonlinear temperature dependence in the Gibbs formation energy naturally explains the differences between positron annihilation spectroscopy and differential dilatometry data and shows that nonlinear thermal corrections are crucial to extrapolate high-temperature experimental data to T=0  K. Employing these corrections—rather than the linear Arrhenius extrapolation that is commonly assumed in analyzing experimental data—revised formation enthalpies are obtained that differ up to 20% from the previously accepted ones. Using the revised experimental formation enthalpies, we show that a large part of the discrepancies between DFT-GGA and unrevised experimental vacancy formation energies disappears. The substantial shift between previously accepted and the newly revised T=0  K formation enthalpies also has severe consequences in benchmarking ab initio methods against experiments, e.g., in deriving corrections that go beyond commonly used LDA and GGA exchange-correlation functionals such as the AM05 functional.

  19. Photovoltaic energy potential of Quebec

    International Nuclear Information System (INIS)

    Royer, J.; Thomas, R.

    1993-01-01

    Results are presented from a study concerning the potential of photovoltaic (PV) energy in Quebec to the year 2010. The different PV applications which are or will be economically viable in Quebec for the study period are identified and evaluated in comparison with the conventional energy sources used for these applications. Two penetration scenarios are proposed. One considers little change at the level of policies established for commercialization of PV sources, and the other considers certain measures which accelerate the implementation of PV technology in certain niches. While the off-grid market is already motivated to adopt PV technology for economic reasons, it is forecast that all encouragement from lowering costs would accelerate PV sales, offering a larger purchasing power to all interested parties. Above all, lowered PV costs would open up the network market. Photovoltaics would have access to a much larger market, which will accelerate changes in the very nature of the industry and bring with it new reductions in the costs of producing PV systems. 5 refs., 1 fig., 7 tabs

  20. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    International Nuclear Information System (INIS)

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

    2009-01-01

    A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

  1. Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems

    Energy Technology Data Exchange (ETDEWEB)

    Orimoto, Yuuichi; Xie, Peng; Liu, Kai [Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580 (Japan); Yamamoto, Ryohei [Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580 (Japan); Imamura, Akira [Hiroshima Kokusai Gakuin University, 6-20-1 Nakano, Aki-ku, Hiroshima 739-0321 (Japan); Aoki, Yuriko, E-mail: aoki.yuriko.397@m.kyushu-u.ac.jp [Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580 (Japan); Japan Science and Technology Agency, CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012 (Japan)

    2015-03-14

    An Elongation-counterpoise (ELG-CP) method was developed for performing accurate and efficient interaction energy analysis and correcting the basis set superposition error (BSSE) in biosystems. The method was achieved by combining our developed ab initio O(N) elongation method with the conventional counterpoise method proposed for solving the BSSE problem. As a test, the ELG-CP method was applied to the analysis of the DNAs’ inter-strands interaction energies with respect to the alkylation-induced base pair mismatch phenomenon that causes a transition from G⋯C to A⋯T. It was found that the ELG-CP method showed high efficiency (nearly linear-scaling) and high accuracy with a negligibly small energy error in the total energy calculations (in the order of 10{sup −7}–10{sup −8} hartree/atom) as compared with the conventional method during the counterpoise treatment. Furthermore, the magnitude of the BSSE was found to be ca. −290 kcal/mol for the calculation of a DNA model with 21 base pairs. This emphasizes the importance of BSSE correction when a limited size basis set is used to study the DNA models and compare small energy differences between them. In this work, we quantitatively estimated the inter-strands interaction energy for each possible step in the transition process from G⋯C to A⋯T by the ELG-CP method. It was found that the base pair replacement in the process only affects the interaction energy for a limited area around the mismatch position with a few adjacent base pairs. From the interaction energy point of view, our results showed that a base pair sliding mechanism possibly occurs after the alkylation of guanine to gain the maximum possible number of hydrogen bonds between the bases. In addition, the steps leading to the A⋯T replacement accompanied with replications were found to be unfavorable processes corresponding to ca. 10 kcal/mol loss in stabilization energy. The present study indicated that the ELG-CP method is promising for

  2. Repulsive energy and the Grueneisen parameter of alkali halides calculated on the basis of a quantum-statistical ab initio theory

    International Nuclear Information System (INIS)

    Kucharczyk, M.; Olszewski, S.

    1982-01-01

    The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)

  3. Intermolecular potential energy surface and thermophysical properties of ethylene oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C2H4O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.

  4. Si segregation at Fe grain boundaries analyzed by ab initio local energy and local stress

    International Nuclear Information System (INIS)

    Bhattacharya, Somesh Kr; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori

    2014-01-01

    Using density-functional theory calculations combined with recent local-energy and local-stress schemes, we studied the effects of Si segregation on the structural, mechanical and magnetic properties of the Σ3(1 1 1) and Σ11(3 3 2) Fe GBs formed by rotation around the [1 1 0] axis. The segregation mechanism was analyzed by the local-energy decomposition of the segregation energy, where the segregation energy is expressed as a sum of the following four terms: the local-energy change of Si atoms from the isolated state in bulk Fe to the GB segregated state, the stabilization of replaced Fe atoms from the GB to the bulk, the local-energy change of neighboring Fe atoms from the pure GB to the segregated GB and the local-energy change of neighboring Fe atoms from the system of an isolated Si atom in the bulk Fe to the pure bulk Fe. The segregation energy and value of each term greatly depends on the segregation site and Si concentration. The segregation at interface Fe sites with higher local energies in the original GB configurations naturally leads to higher segregation-energy gains, while interface sites with lower local energies can lead to larger energy gains if stronger Si–Fe interactions occur locally in the final segregated configurations. The high Si concentration reduces the segregation-energy gain per Si atom due to the local-energy increases of Si atoms neighboring to each other or through the reduction in the number of stabilized Fe atoms per Si atom as observed in a Si dimer in bulk Fe. In the Si-segregated GBs, Si–Fe bonds enhance local Young’s moduli and tend to suppress the interface weakening, while the GB adhesion is slightly reduced. And Fe atoms contacting Si atoms have reduced magnetic moments, due to Si–Fe sp-d hybridization interactions. (paper)

  5. Ab initio design of nanostructures for solar energy conversion: a case study on silicon nitride nanowire.

    Science.gov (United States)

    Pan, Hui

    2014-01-01

    Design of novel materials for efficient solar energy conversion is critical to the development of green energy technology. In this work, we present a first-principles study on the design of nanostructures for solar energy harvesting on the basis of the density functional theory. We show that the indirect band structure of bulk silicon nitride is transferred to direct bandgap in nanowire. We find that intermediate bands can be created by doping, leading to enhancement of sunlight absorption. We further show that codoping not only reduces the bandgap and introduces intermediate bands but also enhances the solubility of dopants in silicon nitride nanowires due to reduced formation energy of substitution. Importantly, the codoped nanowire is ferromagnetic, leading to the improvement of carrier mobility. The silicon nitride nanowires with direct bandgap, intermediate bands, and ferromagnetism may be applicable to solar energy harvesting.

  6. Exactly solvable energy-dependent potentials

    International Nuclear Information System (INIS)

    Garcia-Martinez, J.; Garcia-Ravelo, J.; Pena, J.J.; Schulze-Halberg, A.

    2009-01-01

    We introduce a method for constructing exactly-solvable Schroedinger equations with energy-dependent potentials. Our method is based on converting a general linear differential equation of second order into a Schroedinger equation with energy-dependent potential. Particular examples presented here include harmonic oscillator, Coulomb and Morse potentials with various types of energy dependence.

  7. Geothermal Energy: Tapping the Potential

    Science.gov (United States)

    Johnson, Bill

    2008-01-01

    Ground source geothermal energy enables one to tap into the earth's stored renewable energy for heating and cooling facilities. Proper application of ground-source geothermal technology can have a dramatic impact on the efficiency and financial performance of building energy utilization (30%+). At the same time, using this alternative energy…

  8. Biowaste energy potential in Kenya

    NARCIS (Netherlands)

    Nzila, C.; DeWulf, J.; Spanjers, H.; Kiriamiti, H.; Langenhove, H.

    2010-01-01

    Energy affects all aspects of national development. Hence the current global energy crisis demands greater attention to new initiatives on alternative energy sources that are renewable, economically feasible and sustainable. The agriculture-dependent developing countries in Africa can mitigate the

  9. Residential Energy Efficiency Potential: Texas

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Texas single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  10. Residential Energy Efficiency Potential: Oregon

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Oregon single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  11. Residential Energy Efficiency Potential: Pennsylvania

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Pennsylvania single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  12. Residential Energy Efficiency Potential: Tennessee

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Tennessee single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  13. Residential Energy Efficiency Potential: Nevada

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Nevada single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  14. Residential Energy Efficiency Potential: Nebraska

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Nebraska single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  15. Residential Energy Efficiency Potential: Washington

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-27

    Energy used by Washington single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  16. Residential Energy Efficiency Potential: Alabama

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-15

    Energy used by Alabama single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  17. Residential Energy Efficiency Potential: Maryland

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Maryland single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  18. Residential Energy Efficiency Potential: Minnesota

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Minnesota single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  19. Residential Energy Efficiency Potential: Florida

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Florida single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  20. Residential Energy Efficiency Potential: Wisconsin

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-27

    Energy used by Wisconsin single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  1. Residential Energy Efficiency Potential: Maine

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Maine single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  2. Residential Energy Efficiency Potential: Georgia

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-17

    Energy used by Georgia single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  3. Residential Energy Efficiency Potential: Missouri

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Missouri single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  4. Residential Energy Efficiency Potential: Utah

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Utah single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  5. Residential Energy Efficiency Potential: Idaho

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Idaho single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  6. Residential Energy Efficiency Potential: Arizona

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Arizona single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  7. Residential Energy Efficiency Potential: Virginia

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-27

    Energy used by Virginia single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  8. Residential Energy Efficiency Potential: Kentucky

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Kentucky single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  9. Residential Energy Efficiency Potential: Kansas

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Kansas single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  10. Residential Energy Efficiency Potential: Louisiana

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Louisiana single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  11. Residential Energy Efficiency Potential: Iowa

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Iowa single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  12. Residential Energy Efficiency Potential: Wyoming

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-27

    Energy used by Wyoming single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  13. Residential Energy Efficiency Potential: Illinois

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Illinois single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  14. Residential Energy Efficiency Potential: Delaware

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Delaware single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  15. Residential Energy Efficiency Potential: Arkansas

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Arkansas single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  16. Residential Energy Efficiency Potential: Montana

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Montana single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  17. Residential Energy Efficiency Potential: Mississippi

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Mississippi single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  18. Residential Energy Efficiency Potential: Michigan

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Michigan single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  19. Residential Energy Efficiency Potential: Colorado

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Colorado single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  20. Residential Energy Efficiency Potential: Connecticut

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by Connecticut single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  1. Residential Energy Efficiency Potential: Indiana

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Indiana single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  2. Residential Energy Efficiency Potential: California

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by California single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  3. Residential Energy Efficiency Potential: Vermont

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-22

    Energy used by Vermont single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  4. Residential Energy Efficiency Potential: Massachusetts

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-21

    Energy used by Massachusetts single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  5. Residential Energy Efficiency Potential: Ohio

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Ohio single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  6. Residential Energy Efficiency Potential: Oklahoma

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Oklahoma single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  7. Renewable energy costs, potentials, barriers: Conceptual issues

    International Nuclear Information System (INIS)

    Verbruggen, Aviel; Fischedick, Manfred; Moomaw, William; Weir, Tony; Nadai, Alain; Nilsson, Lars J.; Nyboer, John; Sathaye, Jayant

    2010-01-01

    Renewable energy can become the major energy supply option in low-carbon energy economies. Disruptive transformations in all energy systems are necessary for tapping widely available renewable energy resources. Organizing the energy transition from non-sustainable to renewable energy is often described as the major challenge of the first half of the 21st century. Technological innovation, the economy (costs and prices) and policies have to be aligned to achieve full renewable energy potentials, and barriers impeding that growth need to be removed. These issues are also covered by IPCC's special report on renewable energy and climate change to be completed in 2010. This article focuses on the interrelations among the drivers. It clarifies definitions of costs and prices, and of barriers. After reviewing how the third and fourth assessment reports of IPCC cover mitigation potentials and commenting on definitions of renewable energy potentials in the literature, we propose a consistent set of potentials of renewable energy supplies.

  8. Ab-initio Pulsar Magnetosphere: Particle Acceleration in Oblique Rotators and High-energy Emission Modeling

    Science.gov (United States)

    Philippov, Alexander A.; Spitkovsky, Anatoly

    2018-03-01

    We perform global particle-in-cell simulations of pulsar magnetospheres, including pair production, ion extraction from the surface, frame-dragging corrections, and high-energy photon emission and propagation. In the case of oblique rotators, the effects of general relativity increase the fraction of the open field lines that support active pair discharge. We find that the plasma density and particle energy flux in the pulsar wind are highly non-uniform with latitude. A significant fraction of the outgoing particle energy flux is carried by energetic ions, which are extracted from the stellar surface. Their energies may extend up to a large fraction of the open field line voltage, making them interesting candidates for ultra-high-energy cosmic rays. We show that pulsar gamma-ray radiation is dominated by synchrotron emission, produced by particles that are energized by relativistic magnetic reconnection close to the Y-point and in the equatorial current sheet. In most cases, the calculated light curves contain two strong peaks, which is in general agreement with Fermi observations. The radiative efficiency decreases with increasing pulsar inclination and increasing efficiency of pair production in the current sheet, which explains the observed scatter in L γ versus \\dot{E}. We find that the high-frequency cutoff in the spectra is regulated by the pair-loading of the current sheet. Our findings lay the foundation for quantitative interpretation of Fermi observations of gamma-ray pulsars.

  9. Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

    Science.gov (United States)

    Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

    2018-04-01

    Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

  10. Ab initio study of H + + H 2 collisions: Elastic/inelastic and charge transfer processes

    Science.gov (United States)

    Saieswari, A.; Kumar, Sanjay

    2007-12-01

    An ab initio full configuration interaction study has been undertaken to obtain the global potential energy surfaces for the ground and the first excited electronic state of the H + + H 2 system employing Dunning's cc-pVQZ basis set. Using the ab initio approach the corresponding quasi-diabatic potential energy surfaces and coupling potentials have been obtained. A time-independent quantum mechanical study has been also undertaken for both the inelastic and charge transfer processes at the experimental collision energy Ec.m. = 20.0 eV and the preliminary results show better agreement with the experimental data as compared to the earlier available theoretical studies.

  11. 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...

  12. Energy gap of extended states in SiC-doped graphene nanoribbon: Ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaoshi; Wu, Yong [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Li, Zhongyao, E-mail: lizyusst@gmail.com [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Gao, Yong [School of Science, Shanghai Second Polytechnic University, Shanghai 201209 (China)

    2017-04-01

    Highlights: • The gap of isolated ribbon is inversely proportional to the width of ribbon. • The gap of doped ribbon cannot be modeled by effective width approximation. • The fitted energy gap can match the experimental observations. • The doping results in a spin-polarized metallic-like band structure. - Abstract: The energy gap of extended states in zigzag graphene nanoribbons (ZGNRs) was examined on the basis of density-functional theory. In isolated ZGNRs, the energy gap is inversely proportional to the width of ribbon. It agrees well with the results from the Dirac equation in spin-unpolarized ZGNRs, although the considered ZGNRs have spin-polarized edges. However, the energy gap in SiC-doped ZGNRs cannot be modeled by effective width approximation. The doping also lifts the spin-degenerate of edge states and results in a metallic-like band structure near the Fermi level in SiC-doped ZGNRs. Our calculations may be helpful for understanding the origin of the reported single-channel ballistic transport in epitaxial graphene nanoribbons.

  13. Ab initio studies of magnetic anisotropy energy in highly Co-doped ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Łusakowski, A., E-mail: lusak@ifpan.edu.pl [Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, PL-02668 Warsaw (Poland); Szuszkiewicz, W. [Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, PL-02668 Warsaw (Poland); Faculty of Mathematics and Natural Sciences, University of Rzeszów, ul. S. Pigonia 1, PL-35959 Rzeszów (Poland)

    2017-03-15

    Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted magnetic semiconductor (Zn,Co)O were performed using OpenMX package with fully relativistic pseudopotentials. The analysis of the band spin-orbit interaction and the magnetic ion's surrounding on magnetic anisotropy have been provided. As a result, the calculations show that the magnetic anisotropy in (Zn,Co)O solid solution, mainly of the single ion anisotropy type has been caused by Co ions. - Highlights: • The magnetic anisotropy in (Zn,Co)O is mainly due to anisotropy of single cobalt ion. • The magnetic anisotropy of (Zn,Co)O strongly depends on the nearest neighborhood of magnetic ion including local lattice deformations. • For (Zn,Co)O the energy of magnetic anisotropy is described by second order terms in magnetization.

  14. Ab initio calculation of the zero-point energy in dense hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Takezawa, Tomoki [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Nagara, Hitose [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Nagao, Kazutaka [Laboratory of Atomic and Solid State Physics, Cornel University, Ithaca, NY (United States)

    2002-11-11

    We have studied the vibrational modes and their frequencies in both atomic and molecular phases of dense hydrogen to find the stable structures and evaluated the zero-point energies (ZPEs) and the effect on molecular dissociation. The most probable structure in the atomic phase is Cs IV whose vibrational modes have real frequencies over the whole Brillouin zone. And the structure in the molecular phase is very close to Cmca, whose vibrational modes with imaginary frequencies work as guides to the stable structure. Our estimates of the ZPE are very close to those of Kagan et al (Kagan Yu, Pushkarev V V and Kholas A 1977 Sov. Phys.-JETP 46 511). Adding the ZPE to the static energy, we estimated its effect on the pressure of the molecular dissociation. The reduction of the dissociation pressure due to the inclusion of the ZPE becomes over 100 GPa.

  15. Ab initio calculation of the zero-point energy in dense hydrogen

    International Nuclear Information System (INIS)

    Takezawa, Tomoki; Nagara, Hitose; Nagao, Kazutaka

    2002-01-01

    We have studied the vibrational modes and their frequencies in both atomic and molecular phases of dense hydrogen to find the stable structures and evaluated the zero-point energies (ZPEs) and the effect on molecular dissociation. The most probable structure in the atomic phase is Cs IV whose vibrational modes have real frequencies over the whole Brillouin zone. And the structure in the molecular phase is very close to Cmca, whose vibrational modes with imaginary frequencies work as guides to the stable structure. Our estimates of the ZPE are very close to those of Kagan et al (Kagan Yu, Pushkarev V V and Kholas A 1977 Sov. Phys.-JETP 46 511). Adding the ZPE to the static energy, we estimated its effect on the pressure of the molecular dissociation. The reduction of the dissociation pressure due to the inclusion of the ZPE becomes over 100 GPa

  16. Ab initio study of dissociative attachment of low-energy electrons to F2

    International Nuclear Information System (INIS)

    Hazi, A.U.; Orel, A.E.; Rescigno, T.N.

    1981-01-01

    Adiabatic-nuclei resonance theory has been applied to the study of dissociative attachment of low-energy electrons to F 2 . Stieltjes moment theory was used to derive fixed-nuclei electronic resonance parameters from large scale configuration-interaction calculations on F 2 and F 2 - . Dissociative attachment cross sections are reported for the four lowest vibrational levels of F 2 and compared to available experimental data

  17. Potential of renewable and alternative energy sources

    Science.gov (United States)

    Konovalov, V.; Pogharnitskaya, O.; Rostovshchikova, A.; Matveenko, I.

    2015-11-01

    The article deals with application potential of clean alternative renewable energy sources. By means of system analysis the forecast for consumption of electrical energy in Tomsk Oblast as well as main energy sources of existing energy system have been studied up to 2018. Engineering potential of renewable and alternative energy sources is evaluated. Besides, ranking in the order of their efficiency descending is performed. It is concluded that Tomsk Oblast has high potential of alternative and renewable energy sources, among which the most promising development perspective is implementation of gasification stations to save fuel consumed by diesel power stations as well as building wind-power plants.

  18. Energy efficiency: potentials and profits

    International Nuclear Information System (INIS)

    Sigaud, J.B.

    2011-01-01

    In this work, Jean-Marie Bouchereau (ADEME) has presented a review of the energy efficiency profits in France during the last 20 years and the prospects from now to 2020. Then, Geoffrey Woodward (TOTAL) and Sebastien Huchette (AXENS) have recalled the stakes involved in the energy efficiency of the upstream and downstream sectors respectively and presented examples of advances approaches illustrated by concrete cases of applications. (O.M.)

  19. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    International Nuclear Information System (INIS)

    Rescigno, T.N.

    1991-01-01

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs

  20. Analytic ab initio-based molecular interaction potential for the BrO⋅H{sub 2}O complex

    Energy Technology Data Exchange (ETDEWEB)

    Hoehn, Ross D.; Kais, Sabre [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States); Qatar Environment and Energy Research Institute, HBKU, Doha (Qatar); Yeole, Sachin D. [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States); Francisco, Joseph S., E-mail: jfrancisco3@unl.edu [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States); Departments of Chemistry, University of Nebraska, Lincoln, Nebraska 68588 (United States)

    2016-05-28

    Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O{sub 3}. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determine the global minimum energy structure for the BrO⋅H{sub 2}O complex. This information facilitated the generation of several one-dimensional potential energy surface (PES) scans for the BrO⋅H{sub 2}O complex. Scans were performed for both the ground state and the first excited state; this inclusion is due to a low-lying first electronic excited-state energy. These rigid-geometry PES scans were used both to generate a novel analytic interaction potential by modifying the existing Thole-type model used for water and to the fitted potential function. This interaction potential features anisotropic atomic polarizabilities facilitating appropriate modeling of the physics regarding the unpaired electron residing within the p-orbitals of the oxygen atom of the bromine oxide radical. The intention of this work is to facilitate future molecular dynamics simulations involving the interaction between the BrO radical and water clusters as a first step in devising possible novel chemistries taking place at the water interface of clouds within the atmosphere.

  1. The QUANTUM I project: Parallel processing in a local area network work dedicated to ab initio calculation of potential hypersurfaces

    International Nuclear Information System (INIS)

    Lavenir, E.; Pic, J.M.; Alibran, P.; Leclercq, J.M.

    1987-01-01

    The QUANTUM I project is a three-stage device. The stages are respectively dedicated to particular steps of the ab initio determination of a point on the hypersurface. The first stage deals with the computation of the integrals between the basis functions, the second with the S.C.F. (or M.C.S.C.F.) process and the third with the C.I treatment. Each step is developed in terms of parallel mode (M.I.M.D.), the whole device working following a pipeline mode: the three stages works simultaneously for different points

  2. Energy potential of Finnish peatlands

    Energy Technology Data Exchange (ETDEWEB)

    Virtanen, K. (Geological Survey of Finland, Kuopio (Finland)); Valpola, S. (Geological Survey of Finland, Kokkola (Finland)), e-mail: kimmo.virtanen@gtk.fi, e-mail: samu.valpola@gtk.fi

    2011-07-01

    One-third of the Finnish land area is covered by mires and peat. GTK has investigated 2.0 million ha of the 9.3 million ha area covered by mires in Finland. According to the EU Commission, the broadly-based Finnish energy economy, with various energy sources, is the best in the EU. As a fuel, peat fulfils the goals of the EU energy policy in Finland well: it is local, its availability is good and the price is stable. The use of peat also enhances national security. At present, peat is used in around one hundred larger applications that co-generate electricity and heat. In Finland, the development of mires has led to several mire complex types and three main types: raised bogs in Southern Finland, aapa mires in Ostrobothnia and Lapland, and palsa mires in Northern Lapland. Peat layers are deepest in southern Finland and partly in the southern Finnish Lake area, the Region of North Karelia and in the area of central Lapland. The mean depth of geological mires is 1.41 m and the thickest drilled peat is 12.3 m. According to peat investigations, the national peat reserve totals 69.3 billion m3 in situ (peatlands larger than 20 hectares). The dry solids of peat are estimated at 6.3 billion tones. Sphagnum peat accounts for 54% and Carex peat for 45% of feasible peat reserves. Peatlands that are technically suitable for the peat industry cover a total area of 1.2 million ha and contain 29.6 billion m3 of peat in situ. Slightly humified peat suitable for horticultural and environmental use totals 5.9 billion m3 in situ. The energy peat reserve is 23.7 billion m3 in situ and its energy content is 12 800 TWh. (orig.)

  3. Potential energy savings and thermal comfort

    DEFF Research Database (Denmark)

    Jensen, Karsten Ingerslev; Rudbeck, Claus Christian; Schultz, Jørgen Munthe

    1996-01-01

    The simulation results on the energy saving potential and influence on indoor thermal comfort by replacement of common windows with aerogel windows as well as commercial low-energy windows are described and analysed.......The simulation results on the energy saving potential and influence on indoor thermal comfort by replacement of common windows with aerogel windows as well as commercial low-energy windows are described and analysed....

  4. Ab initio vel ex eventu

    Science.gov (United States)

    Thiessen, P. A.; Treder, H.-J.

    Der gegenwärtige Stand der physikalischen Erkenntnis, in Sonderheit die Atomistik und die Quantentheorie, ermöglicht (in wohldefinierten Energie-Bereichen) eine ab initio-Berechnung aller physikalischen und chemischen Prozesse und Strukturen. Die Schrödinger-Gleichung erlaubt zusammen mit den Prinzipien der Quantenstatistik (Pauli-Prinzip) aus dem Planckschen Wirkungsquantum h und den atomischen Konstanten die Berechnung aller Energieumsätze, Zeitabläufe etc., die insbesondere die chemische Physik bestimmen. Die Rechenresultate gelten auch quantitativ bis auf die unvermeidliche Stochastik.Die ab initio-Berechnungen korrespondieren einerseits und sind andererseits komplementär zu den auf den Methoden der theoretischen Chemie und der klassischen Thermodynamik beruhenden Ergebnissen ex eventu. Die theoretische Behandlung ab initio führt zu mathematischen Experimenten, die die Laboratoriums-Experimente ergänzen oder auch substituieren.Translated AbstractAb initio vel ex eventuThe present state of physical knowledge, in peculiar atomistic and quantum theory, makes an ab initio calculation of all physical and chemical processes and structures possible (in well defined reaches of energy). The Schrödinger equation together with the principles of quantum statistics (Pauli principle) permits from the Planck and atomistic constants to calculate all exchanges of energy, courses of time, etc. which govern chemical physics. The calculated results are valid even quantitatively apart from the unavoidable stochastics.These ab initio calculations on the one hand correspond and are on the other complimentary to results ex eventu based on the methods of theoretical chemistry and classical thermodynamics. Theoretical treatment ab initio leads to mathematical experiments which add to or even substitute experiments in the laboratory.

  5. Potential of natural energy sources

    Energy Technology Data Exchange (ETDEWEB)

    Denton, J D; Glanville, R; Gliddon, B J; Harrison, P L; Hotchkiss, R C; Hughes, E M; Swift-Hook, D T; Wright, J K

    1976-01-01

    Apart from fossil fuels and nuclear energy, five main alternative sources of power for electricity generation are: the sun, the wind, the waves, the tides, and the heat inside the earth. Each has been examined for its relevance to the energy situation in Britain and in particular to the CEGB's requirements as an electrical utility. None emerges from the analysis as directly competitive with nuclear power, provided that nuclear fulfills present expectations. As an insurance against unforeseen delays in the nuclear program, however, one or two of the options may well be worth closer consideration, particularly wave power, for which Britain is favorably placed. The best immediate prospect for using solar energy falls outside the province of the CEGB, in the area of domestic water heating. Wind power, despite the windiness of the British Isles, suffers in practice from a low load factor, which would greatly inflate the capital cost. Geothermal power in Britain, geologically one of the most stable parts of the world, appears to be available only at depths too great to be presently attractive for electricity generation. Finally, tidal power, although technically available in limited amounts, again suffers from high capital costs. (auth)

  6. Energy conservation potential in Taiwanese textile industry

    International Nuclear Information System (INIS)

    Hong, Gui-Bing; Su, Te-Li; Lee, Jenq-Daw; Hsu, Tsung-Chi; Chen, Hua-Wei

    2010-01-01

    Since Taiwan lacks sufficient self-produced energy, increasing energy efficiency and energy savings are essential aspects of Taiwan's energy policy. This work summarizes the energy savings implemented by 303 firms in Taiwan's textile industry from the on-line Energy Declaration System in 2008. It was found that the total implemented energy savings amounted to 46,074 ton of oil equivalent (TOE). The energy saving was equivalent to 94,614 MWh of electricity, 23,686 kl of fuel oil and 4887 ton of fuel coal. It represented a potential reduction of 143,669 ton in carbon dioxide emissions, equivalent to the annual carbon dioxide absorption capacity of a 3848 ha plantation forest. This study summarizes energy-saving measures for energy users and identifies the areas for making energy saving to provide an energy efficiency baseline.

  7. Energy potential of agricultural crops in Kosovo

    International Nuclear Information System (INIS)

    Sahiti, Naser; Sfishta, Avni; Gramatikov, Plamen

    2015-01-01

    Primary energy mix in Kosovo with 98 % consisting of lignite and only 2 % of water is far from portfolio of primary energy sources which could contribute to a sustainable and environmental friendly energy supply of the country. In order to improve the situation, government is supporting activities in favor of upgrading of electricity production capacities based on Renewable Energy Sources. Corresponding action plans and feed in tariffs are already in place. However, prior to any investment, one needs specific results on available potential. Current study provides results of the analysis of Kosovo potential for energy production by using of agricultural crops. Study is based on national statistics on available agricultural crops in Kosovo and provides results on biomass potential of crops, corresponding energy potential and an assessment of financial cost of energy produced.

  8. Relaxation of structural parameters and potential coefficients of nonrigid molecules. General symmetry properties and application to ab initio study of 1,2-difluoroethane

    Science.gov (United States)

    Ha, T.-K.; Günthard, H. H.

    1989-07-01

    Structural parameters like bond length, bond angles, etc. and harmonic and anharmonic potential coefficients of molecules with internal rotation, inversion or puckering modes are generally assumed to vary with the large amplitude internal coordinates in a concerted manner (relaxation). Taking the coordinate vectors of the nuclear configuration of semirigid molecules with relaxation (SRMRs) as functions of relaxing structural parameters and finite amplitude internal coordinate, the isometric group of SRMRs is discussed and the irreducible representations of the latter are shown to classify into engendered and nonengendered ones. On this basis a concept of equivalent sets of nuclei SRMRs is introduced and an analytical expression is derived which defines the most general functional form of relaxation increments of all common types of structural parameters compatible with isometric symmetry. This formula is shown to be a close analog of an analytical expression defining the transformations induced by the isometric group of infinitesimal internal coordinates associated with typical structural parameters. Furthermore analogous formulae are given for the most general form of the relaxation of harmonic potential coefficients as a function of finite internal coordinates. The general relations are illustrated by ab initio calculations for 1,2-difluoroethane at the MP4/DZP//HF/4-31G* level for twelve values of the dihedral angle including complete structure optimization. The potential to internal rotation is found to be in essential agreement with experimentally derived data. For a complete set of ab initio structural parameters the associated relaxation increments are represented as Fourier series, which are shown to confirm the form predicted by the general formula and the isometric group of 1,2-difluoroethane. Depending on type of the structural parameters (bond length, bond angles, etc.), the associated relaxation increments appear to follow some simple rules. Similarly

  9. Bicanonical ab Initio Molecular Dynamics for Open Systems.

    Science.gov (United States)

    Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

    2017-08-08

    Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

  10. Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV2O4 and LiCr2O4 using modified Becke-Johson (mBJ) potential

    Science.gov (United States)

    Ali, Saima; Rashid, Muhammad; Hassan, M.; Noor, N. A.; Mahmood, Q.; Laref, A.; Haq, Bakhtiar Ul

    2018-05-01

    Owing to the large energy storage capacity and higher working voltage, the spinel oxides LiV2O4 and LiCr2O4, have remained under intense research attention for utilization as electrode materials in lithium-ion batteries. In this study, we explore the half-metallic nature and thermoelectric response in both LiV2O4 and LiCr2O4 spinel oxides using ab-initio density functional theory (DFT) based computations. The ground-state energies of these compounds have been studied at the optimized structural parameters in the ferromagnetic phase. In order to obtain a correct picture of the electronic structure and magnetic properties, the modified Becke-Johnson (mBJ) potential is applied to compute the electronic structures. The half-metallic behavior is confirmed by the spin-polarized electronic band structures and density of state plots. The magnetic nature is elucidated by computing the John-Teller energy, direct and indirect exchange and crystal field splitting energies. Our computations indicate strong hybridization decreasing the V/Cr site magnetic moments and increasing magnetic momenta at the nonmagnetic atomic sites. We also present the computed parameters significant for expressing the thermoelectric response, which are electrical conductivity, thermal conductivity, See-beck coefficient and power factor. The computed properties are of immense interest owing to the potential spintronics and Li-ion battery applications of the studied spinel materials.

  11. Geothermal Energy Potential in Western United States

    Science.gov (United States)

    Pryde, Philip R.

    1977-01-01

    Reviews types of geothermal energy sources in the western states, including hot brine systems and dry steam systems. Conversion to electrical energy is a major potential use of geothermal energy, although it creates environmental disruptions such as noise, corrosion, and scaling of equipment. (AV)

  12. Free energy landscape of electrocatalytic CO2 reduction to CO on aqueous FeN4 center embedded graphene studied by ab initio molecular dynamics simulations

    Science.gov (United States)

    Sheng, Tian; Sun, Shi-Gang

    2017-11-01

    Experiments have found that the porphyrin-like FeN4 site in Fe-N-C materials is highly efficient for the electrochemical reduction of CO2 into CO. In this work, we investigated the reduction mechanisms on FeN4 embedded graphene layer catalyst with some explicit water molecules by combining the constrained ab initio molecular dynamics simulations and thermodynamic integrations. The reaction free energy and electron transfer in each elementary step were identified. The initial CO2 activation was identified to go through the first electron transfer to form adsorbed CO2- anion and the CO desorption was the rate limiting step in the overall catalytic cycle.

  13. A fitting program for potential energy surfaces of bent triatomic molecules

    International Nuclear Information System (INIS)

    Searles, D.J.; Nagy-Felsobuki, E.I. von

    1992-01-01

    A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Pade approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitting techniques using the singular decomposition method in order to dampen the higher-order coefficients (if deemed necessary) without significantly degrading the fit. The program makes full use of the symmetry of a triatomic molecule and so addresses the D 3h , C 2v and C S cases. (orig.)

  14. Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory.

    Science.gov (United States)

    Bylaska, Eric J; Glaesemann, Kurt R; Felmy, Andrew R; Vasiliu, Monica; Dixon, David A; Tratnyek, Paul G

    2010-11-25

    Electronic structure methods were used to calculate the gas and aqueous phase reaction energies for reductive dechlorination (i.e., hydrogenolysis), reductive β-elimination, dehydrochlorination, and nucleophilic substitution by OH− of 1,2,3-trichloropropane. The thermochemical properties ΔH(f)°(298.15 K), S°(298.15 K, 1 bar), and ΔG(S)(298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for 1,2,3-trichloropropane and several likely degradation products: CH3−CHCl−CH2Cl, CH2Cl−CH2−CH2Cl, C•H2−CHCl−CH2Cl, CH2Cl−C•H−CH2Cl, CH2═CCl−CH2Cl, cis-CHCl═CH−CH2Cl, trans-CHCl═CH−CH2Cl, CH2═CH−CH2Cl, CH2Cl−CHCl−CH2OH, CH2Cl−CHOH−CH2Cl, CH2═CCl−CH2OH, CH2═COH−CH2Cl, cis-CHOH═CH−CH2Cl, trans-CHOH═CH−CH2Cl, CH(═O)−CH2−CH2Cl, and CH3−C(═O)−CH2Cl. On the basis of these thermochemical estimates, together with a Fe(II)/Fe(III) chemical equilibrium model for natural reducing environments, all of the reactions studied were predicted to be very favorable in the standard state and under a wide range of pH conditions. The most favorable reaction was reductive β-elimination (ΔG(rxn)° ≈ −32 kcal/mol), followed closely by reductive dechlorination (ΔG(rxn)° ≈ −27 kcal/mol), dehydrochlorination (ΔG(rxn)° ≈ −27 kcal/mol), and nucleophilic substitution by OH− (ΔG(rxn)° ≈ −25 kcal/mol). For both reduction reactions studied, it was found that the first electron-transfer step, yielding the intermediate C•H2−CHCl−CH2Cl and the CH2Cl−C•H−CH2Cl species, was not favorable in the standard state (ΔG(rxn)° ≈ +15 kcal/mol) and was predicted to occur only at relatively high pH values. This result suggests that reduction by natural attenuation is unlikely.

  15. Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations

    International Nuclear Information System (INIS)

    Willaime, F.; Fu, C.C.; Marinica, M.C.; Dalla Torre, J.

    2005-01-01

    The stability and mobility of self-interstitials and small interstitial clusters, I n , in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The orientation of the dumbbells becomes energetically more favourable for I 5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of loops, observed experimentally in α-Fe is discussed

  16. Ab initio calculation of the interaction potentials of helium, neon, and methane as well as theoretical studies on their thermophysical properties and those of water vapor

    International Nuclear Information System (INIS)

    Hellmann, Robert

    2009-01-01

    Thermophysical properties of the pure gases helium, neon, methane and water vapor were calculated for low densities over wide temperature ranges. Statistical thermodynamics was used for the determination of the pressure virial coefficients. The kinetic theory of gases was utilized for the calculation of the transport and relaxation properties. So far kinetic theory was limited to linear molecules and has now been extended to molecules of arbitrary geometry to enable calculations on methane and water vapor. The interaction potentials, which are needed for all computations, were determined for helium, neon and methane from the supermolecular approach using quantum chemical ab initio methods. For water the interaction potentials were taken from the literature. The calculated values of the thermophysical properties for the four gases show very good agreement with the best experimental data. At very low and very high temperatures the theoretical values are more accurate than experimental data. (orig.)

  17. Assessment of wind energy potential in China

    Institute of Scientific and Technical Information of China (English)

    Zhu Rong; Zhang De; Wang Yuedong; Xing Xuhuang; Li Zechun

    2009-01-01

    China wind atlas was made by numerical simulation and the wind energy potential in China was calculated. The model system for wind energy resource assessment was set up based on Canadian Wind Energy Simulating Toolkit (WEST) and the simulating method was as follows. First, the weather classes were obtained depend on meteorological data of 30 years. Then, driven by the initial meteorological field produced by each weather class, the meso-scale model ran for the distribution of wind energy resources according each weather class condition one by one. Finally, averaging all the modeling output weighted by the occurrence frequency of each weather class, the annual mean distribution of wind energy resources was worked out. Compared the simulated wind energy potential with other results from several ac-tivities and studies for wind energy resource assessment, it is found that the simulated wind energy potential in mainland of China is 3 times that from the second and the third investigations for wind energy resources by CMA, and is similar to the wind energy potential obtained by NREL in Solar and Wind Energy Resource Assessment (SWERA) project. The simulated offshore wind energy potential of China seems smaller than the true value. According to the simulated results of CMA and considering lots of limited factors to wind energy development, the final conclusion can be obtained that the wind energy availability in China is 700~1 200 GW, in which 600~1 000 GW is in mainland and 100~200 GW is on offshore, and wind power will become the important part of energy composition in future.

  18. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Science.gov (United States)

    Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.; Neves, R. F. C.; Lopes, M. C. A.; de Oliveira, E. M.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Lima, M. A. P.; Jones, D. B.

    2015-10-01

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  19. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    International Nuclear Information System (INIS)

    Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.

    2015-01-01

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range

  20. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade, DK-8000 Århus C (Denmark); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Institut de Chimie-Bât. B6C, Université de Liège, B-4000 Liège 1 (Belgium); Brunger, M. J., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); and others

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  1. Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

    NARCIS (Netherlands)

    van der Horst, J.W.; Bobbert, P.A.; Bobbert, Peter A.; Michels, M.A.J.; Brocks, G.; Kelly, Paul J.

    1999-01-01

    We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in

  2. Canadian wind energy technical and market potential

    International Nuclear Information System (INIS)

    Templin, R.J.; Rangli, R.S.

    1992-01-01

    The current status of wind energy technology in Canada is reviewed, the technical potential of wind energy in Canada is estimated, and the economic market potential is assessed under several scenarios over about the next 25 years. The technical potential is seen to be large, with applications to water pumping on farms, the coupling of wind turbines to diesel-electric systems in remote communities where fuel costs are high, and the supply of electricity to main power grids. The main-grid application has greatest technical potential, but it cannot be economically exploited under the present utility buyback rate structure for intermittent power sources. A change in government policy toward market development of renewable energy sources, such as is already taking place in several European countries, would greatly increase market potential, decrease emissions of CO 2 and SO 2 , and benefit the Canadian wind energy industry. 2 figs., 1 tab

  3. Dissociation of acetone radical cation (CH3COCH3(+*) --> CH3CO(+) + CH3(*)): an ab initio direct classical trajectory study of the energy dependence of the branching ratio.

    Science.gov (United States)

    Zhou, Jia; Schlegel, H Bernhard

    2008-12-18

    The nonstatistical dissociation of acetone radical cation has been studied by ab initio direct classical trajectory calculations at the MP2/6-31G(d) level of theory. A bond additivity correction has been used to improve the MP2 potential energy surface (BAC-MP2). The energy dependence of the branching ratio, dissociation kinetics, and translational energy distribution for the two types of methyl groups have been investigated using microcanonical ensembles and specific mode excitation. In each case, the dissociation favors the loss of the newly formed methyl group, in agreement with the experiments. For microcanonical ensembles, the branching ratios for methyl loss are calculated to be 1.43, 1.88, 1.70, and 1.50 for 1, 2, 10, and 18 kcal/mol of excess energy, respectively. The energy dependence of the branching ratio is seen more dramatically in the excitation of individual modes involving C-C-O bending. For modes 3 and 6, the branching ratio rises to 1.6 and 1.8-2.3 when 1 or 2 kcal/mol are added, respectively, but falls off when more energy is added. For mode 8, the branching ratio continues to rise monotonically from 1.5 to 2.76 when 1-8 kcal/mol of excess energy are added.

  4. Wave Energy Potential in the Latvian EEZ

    Science.gov (United States)

    Beriņš, J.; Beriņš, J.; Kalnačs, J.; Kalnačs, A.

    2016-06-01

    The present article deals with one of the alternative forms of energy - sea wave energy potential in the Latvian Exclusice Economic Zone (EEZ). Results have been achieved using a new method - VEVPP. Calculations have been performed using the data on wave parameters over the past five years (2010-2014). We have also considered wave energy potential in the Gulf of Riga. The conclusions have been drawn on the recommended methodology for the sea wave potential and power calculations for wave-power plant pre-design stage.

  5. Multiple time step integrators in ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

    2014-01-01

    Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy

  6. Economic Energy Savings Potential in Federal Buildings

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Daryl R.; Dirks, James A.; Hunt, Diane M.

    2000-09-04

    The primary objective of this study was to estimate the current life-cycle cost-effective (i.e., economic) energy savings potential in Federal buildings and the corresponding capital investment required to achieve these savings, with Federal financing. Estimates were developed for major categories of energy efficiency measures such as building envelope, heating system, cooling system, and lighting. The analysis was based on conditions (building stock and characteristics, retrofit technologies, interest rates, energy prices, etc.) existing in the late 1990s. The potential impact of changes to any of these factors in the future was not considered.

  7. Energy development potential: An analysis of Brazil

    International Nuclear Information System (INIS)

    Perobelli, Fernando Salgueiro; Oliveira, Caio Cézar Calheiros de

    2013-01-01

    This paper develops an indicator for the energy development potential (EDP) of 27 Brazilian states. This indicator uses data on a state's infrastructure and its supply of and demand for energy. The indicator measures the data for three periods: the first part of the 1990s, which is a period of low economic growth; the first part of the 2000s, which is a period of high economic growth but with a historical crisis in the Brazilian energy sector; and 2009–2011, which is a period of economic growth after the energy crisis. Using a factor analysis, we are able to identify three factors for EDP. They are the demand for energy, the supply of renewable energy, and the supply of nonrenewable energy. We use these factors to classify the Brazilian states according to their EDP and to perform an exploratory spatial data analysis (ESDA) by using the Moran indicators and the local indicators of spatial association (LISA). - Highlights: • This paper deals with the spatial dimension of the Brazilian energy sector. • We construct an index of the energy development potential for Brazilian states. • Energy issues are defined over time and space, thus have spatial dimensions. • The spatial results show that there are two well-defined spatial patterns

  8. Energy audit: potential of energy - conservation in Jordanian ceramic industry

    International Nuclear Information System (INIS)

    Adas, H.; Taher, A.

    2005-01-01

    This paper represents the findings of the preliminary energy-audits performed by the Rational Use of Energy Division at the National Energy Research Center (NERC), as well as the findings of a detailed energy-audit carried out in the largest Ceramic plant in Jordan (Jordan Ceramic industries).These studies were preceded by a survey of the ceramic factories in Jordan. The survey was carried out in 1997. The performed preliminary energy-audits showed that an average saving-potential in most of theses plants is about 25 % of the total energy-bills in these plants, which constitutes a considerable portion of the total production-cost. This fact was verified through the detailed energy-audit performed by NERC team for the largest Ceramic Plant in Jordan in June 2003, which showed an energy-saving potential of about 30 %. This saving can be achieved by some no-cost or low-cost measures, in addition to some measures that need reasonable investments with an average pay-back period of about two years. This detailed energy-audit covered electrical systems, refrigeration systems, compressed-air systems, and kilns. The results of the detailed energy-audit can be disseminated to other Ceramic plant, because of the similarity in the production process between these plants and the plant where the detailed energy-audit was carried out. (author)

  9. Biomass energy potential in Brazil. Country study

    Energy Technology Data Exchange (ETDEWEB)

    Moreira, J [Biomass Users Network-Brazil Regional Office, Sao Paulo (Brazil)

    1995-12-01

    The present paper was prepared as a country study about the biomass potential for energy production in Brazil. Information and analysis of the most relevant biomass energy sources and their potential are presented in six chapters. Ethanol fuel, sugar-cane bagasse, charcoal, vegetable oil, firewood and other biomass-derived fuels are the objects of a historical review, in addition to the presentation of state-of-the-art technologies, economic analysis and discussion of relevant social and environmental issues related to their production and use. Wherever possible, an evaluation, from the available sources of information and based on the author`s knowledge, is performed to access future perspectives of each biomass energy source. Brazil is a country where more than half of the energy consumed is provided from renewable sources of energy, and biomass provides 28% of the primary energy consumption. Its large extension, almost all located in the tropical and rainy region, provides an excellent site for large-scale biomass production, which is a necessity if biomass is to be used to supply a significant part of future energy demand. Even so, deforestation has occurred and is occurring in the country, and the issue is discussed and explained as mainly the result of non-energy causes or the use of old and outdated technologies for energy production. (author) 115 refs, figs, tabs

  10. Biomass energy potential in Brazil. Country study

    International Nuclear Information System (INIS)

    Moreira, J.

    1995-01-01

    The present paper was prepared as a country study about the biomass potential for energy production in Brazil. Information and analysis of the most relevant biomass energy sources and their potential are presented in six chapters. Ethanol fuel, sugar-cane bagasse, charcoal, vegetable oil, firewood and other biomass-derived fuels are the objects of a historical review, in addition to the presentation of state-of-the-art technologies, economic analysis and discussion of relevant social and environmental issues related to their production and use. Wherever possible, an evaluation, from the available sources of information and based on the author's knowledge, is performed to access future perspectives of each biomass energy source. Brazil is a country where more than half of the energy consumed is provided from renewable sources of energy, and biomass provides 28% of the primary energy consumption. Its large extension, almost all located in the tropical and rainy region, provides an excellent site for large-scale biomass production, which is a necessity if biomass is to be used to supply a significant part of future energy demand. Even so, deforestation has occurred and is occurring in the country, and the issue is discussed and explained as mainly the result of non-energy causes or the use of old and outdated technologies for energy production. (author)

  11. Centrifugal potential energy : an astounding renewable energy concept

    Energy Technology Data Exchange (ETDEWEB)

    Oduniyi, I.A. [Aled Conglomerate Nigeria Ltd., Lagos (Nigeria)

    2010-07-01

    A new energy concept known as centrifugal potential energy was discussed. This new energy concept is capable of increasing the pressure, temperature and enthalpy of a fluid, without having to apply work or heat transfer to the fluid. It occurs through a change in the centrifugal potential energy of the flowing fluid in a rotating frame of reference or a centrifugal force field, where work is performed internally by the centrifugal weight of the fluid. This energy concept has resulted in new energy equations, such as the Rotational Frame Bernoulli's Equation for liquids and the Rotational Frame Steady-Flow Energy Equation for gases. Applications of these equations have been incorporated into the design of centrifugal field pumps and compressors. Rather than compressing a fluid with a physical load transfer, these devices can compress a fluid via the effect of centrifugal force applied to the object. A large amount of energy is therefore produced when this high pressure compressed working fluid expands in a turbine. When water is used as the working fluid, it could reach renewable energy densities in the range of 25-100 kJ/kg of water. When atmospheric air is used, it could reach energy densities in the range of 500-1,500 kJ/kg of air.

  12. Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory.

    Science.gov (United States)

    Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Asthana, B P

    2011-12-15

    (+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap ΔE, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline. Copyright © 2011 Elsevier B.V. All rights reserved.

  13. Energy dependence of nonlocal optical potentials

    Science.gov (United States)

    Lovell, A. E.; Bacq, P.-L.; Capel, P.; Nunes, F. M.; Titus, L. J.

    2017-11-01

    Recently, a variety of studies have shown the importance of including nonlocality in the description of reactions. The goal of this work is to revisit the phenomenological approach to determining nonlocal optical potentials from elastic scattering. We perform a χ2 analysis of neutron elastic scattering data off 40Ca, 90Zr, and 208Pb at energies E ≈5 -40 MeV, assuming a Perey and Buck [Nucl. Phys. 32, 353 (1962), 10.1016/0029-5582(62)90345-0] or Tian et al. [Int. J. Mod. Phys. E 24, 1550006 (2015), 10.1142/S0218301315500068] nonlocal form for the optical potential. We introduce energy and asymmetry dependencies in the imaginary part of the potential and refit the data to obtain a global parametrization. Independently of the starting point in the minimization procedure, an energy dependence in the imaginary depth is required for a good description of the data across the included energy range. We present two parametrizations, both of which represent an improvement over the original potentials for the fitted nuclei as well as for other nuclei not included in our fit. Our results show that, even when including the standard Gaussian nonlocality in optical potentials, a significant energy dependence is required to describe elastic-scattering data.

  14. Woody biomass energy potential in 2050

    International Nuclear Information System (INIS)

    Lauri, Pekka; Havlík, Petr; Kindermann, Georg; Forsell, Nicklas; Böttcher, Hannes; Obersteiner, Michael

    2014-01-01

    From a biophysical perspective, woody biomass resources are large enough to cover a substantial share of the world's primary energy consumption in 2050. However, these resources have alternative uses and their accessibility is limited, which tends to decrease their competitiveness with respect to other forms of energy. Hence, the key question of woody biomass use for energy is not the amount of resources, but rather their price. In this study we consider the question from the perspective of energy wood supply curves, which display the available amount of woody biomass for large-scale energy production at various hypothetical energy wood prices. These curves are estimated by the Global Biosphere Management Model (GLOBIOM), which is a global partial equilibrium model of forest and agricultural sectors. The global energy wood supply is estimated to be 0–23 Gm 3 /year (0–165 EJ/year) when energy wood prices vary in a range of 0–30$/GJ (0–216$/m 3 ). If we add household fuelwood to energy wood, then woody biomass could satisfy 2–18% of world primary energy consumption in 2050. If primary forests are excluded from wood supply then the potential decreases up to 25%. - highlights: • We examine woody biomass energy potential by partial equilibrium model of forest and agriculture sectors. • It is possible to satisfy 18% (or 14% if primary forests are excluded) of the world's primary energy consumption in 2050 by woody biomass. • To achieve this would require an extensive subsidy/tax policy and would lead to substantial higher woody biomass prices compared to their current level

  15. Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

    International Nuclear Information System (INIS)

    Thompson, K.; Martinez, T.J.

    1999-01-01

    We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

  16. Spatial mapping of renewable energy potential

    Energy Technology Data Exchange (ETDEWEB)

    Ramachandra, T.V. [Centre for Sustainable Technologies, Indian Institute of Science, Bangalore (India); Energy Research Group, CES RNO 215, Centre for Ecological Sciences, Indian Institute of Science, Bangalore 560 012 (India); Shruthi, B.V. [Energy Research Group, CES RNO 215, Centre for Ecological Sciences, Indian Institute of Science, Bangalore 560 012 (India)

    2007-09-15

    An energy resource that is renewed by nature and whose supply is not affected by the rate of consumption is often termed as renewable energy. The need to search for renewable, alternate and non-polluting sources of energy assumes top priority for self-reliance in the regional energy supply. This demands an estimation of available energy resources spatially to evolve better management strategies for ensuring sustainability of resources. The spatial mapping of availability and demand of energy resources would help in the integrated regional energy planning through an appropriate energy supply-demand matching. This paper discusses the application of Geographical Information System (GIS) to map the renewable energy potential talukwise in Karnataka State, India. Taluk is an administrative division in the federal set-up in India to implement developmental programmes like dissemination of biogas, improved stoves, etc. Hence, this paper focuses talukwise mapping of renewable energy (solar, wind, bioenergy and small hydroenergy) potential for Karnataka using GIS. GIS helps in spatial and temporal analyses of the resources and demand and also aids as Decision Support System while implementing location-specific renewable energy technologies. Regions suitable for tapping solar energy are mapped based on global solar radiation data, which provides a picture of the potential. Coastal taluks in Uttara Kannada have higher global solar radiation during summer (6.31 kWh/m{sup 2}), monsoon (4.16 kWh/m{sup 2}) and winter (5.48 kWh/m{sup 2}). Mapping of regions suitable for tapping wind energy has been done based on wind velocity data, and it shows that Chikkodi taluk, Belgaum district, has higher potential during summer (6.06 m/s), monsoon (8.27 m/s) and winter (5.19 m/s). Mysore district has the maximum number of small hydropower plants with a capacity of 36 MW. Talukwise computation of bioenergy availability from agricultural residue, forest, horticulture, plantation and livestock

  17. Potential future waste-to-energy systems

    OpenAIRE

    Thorin, Eva; Guziana, Bozena; Song, Han; Jääskeläinen, Ari; Szpadt, Ryszard; Vasilic, Dejan; Ahrens, Thorsten; Anne, Olga; Lõõnik, Jaan

    2012-01-01

    This report discusses potential future systems for waste-to-energy production in the Baltic Sea Region, and especially for the project REMOWE partner regions, the County of Västmanland in Sweden, Northern Savo in Finland, Lower Silesia in Poland, western part of Lithuania and Estonia. The waste-to-energy systems planned for in the partner regions are combustion of municipal solid waste (MSW) and solid recovered fuels from household and industry as well as anaerobic digestion of sewage sludge ...

  18. Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

    Science.gov (United States)

    Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad

    2018-01-01

    We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus perturbative triples method with very large basis sets up to augmented correlation-consistent sextuple zeta as well as the corrections for core-core and core-valence correlation and relativistic effects. The analytical function of polarizability and our recently constructed reference interatomic potential [J. M. Waldrop et al., J. Chem. Phys. 142, 204307 (2015)] were used to predict the thermophysical and electromagnetic properties of krypton gas. The second pressure, acoustic, and dielectric virial coefficients were computed for the temperature range of 116 K-5000 K using classical statistical mechanics supplemented with high-order quantum corrections. The virial coefficients calculated were compared with the generally less precise available experimental data as well as with values computed from other potentials in the literature {in particular, the recent highly accurate potential of Jäger et al. [J. Chem. Phys. 144, 114304 (2016)]}. The detailed examination in this work suggests that the present theoretical prediction can be applied as reference values in disciplines involving thermophysical and electromagnetic properties of krypton gas.

  19. Vibration Energy Harvesting Potential for Turbomachinery Applications

    Directory of Open Access Journals (Sweden)

    Adrian STOICESCU

    2018-03-01

    Full Text Available The vibration energy harvesting process represents one of the research directions for increasing power efficiency of electric systems, increasing instrumentation nodes autonomy in hard to reach locations and decreasing total system mass by eliminating cables and higher-power adapters. Research based on the possibility of converting vibration energy into useful electric energy is used to evaluate the potential of its use on turbomachinery applications. Aspects such as the structure and characteristics of piezoelectric generators, harvesting networks, their setup and optimization, are considered. Finally, performance test results are shown using piezoelectric systems on a turbine engine.

  20. Potential Energy Curve of N2 Revisited

    Czech Academy of Sciences Publication Activity Database

    Špirko, Vladimír; Xiangzhu, L.; Paldus, J.

    2011-01-01

    Roč. 76, č. 4 (2011), s. 327-341 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0436 Institutional research plan: CEZ:AV0Z40550506 Keywords : reduced multireference coupled-cluster method * reduced potential curve method * nitrogen molecule potential energy curves Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.283, year: 2011

  1. Energy efficiency potential study for New Brunswick

    International Nuclear Information System (INIS)

    1992-05-01

    The economic and environmental impacts associated with economically attractive energy savings identified in each of four sectors in New Brunswick are analyzed. The results are derived through a comparison of two potential future scenarios. The frozen efficiency scenario projects what future energy expenditures would be if no new energy efficiency initiatives are introduced. The economic potential scenario projects what those expenditures would be if all economically attractive energy efficiency improvements were gradually implemented over the next 20 years. Energy related emissions are estimated under scenarios with and without fuel switching. The results show, for example, that New Brunswick's energy related CO 2 emissions would be reduced by ca 5 million tonnes in the year 2000 under the economic potential scenario. If fuel switching is adopted, an additional 1 million tonnes of CO 2 emissions could be saved in the year 2000 and 1.6 million tonnes in 2010. The economic impact analysis is restricted to efficiency options only and does not consider fuel switching. Results show the effect of the economic potential scenario on employment, government revenues, and intra-industry distribution of employment gains and losses. The employment impact is estimated as the equivalent of the creation of 2,424 jobs annually over 1991-2010. Government revenues would increase by ca $24 million annually. The industries benefitting most from energy efficiency improvements would be those related to construction, retail trade, finance, real estate, and food/beverages. Industries adversely affected would be the electric power, oil, and coal sectors. 2 figs., 37 tabs

  2. Natural gas decompression energy recovery: Energy savings potential in Italy

    International Nuclear Information System (INIS)

    Piatti, A.; Piemonte, C.; Rampini, E.; Vatrano, F.; Techint SpA, Milan; ENEA, Rome

    1992-01-01

    This paper surveyed the natural gas distribution systems employed in the Italian civil, industrial and thermoelectric sectors to identify those installations which can make use of gas decompression energy recovery systems (consisting of turbo-expanders or alternative expanders) to economically generate electric power. Estimates were then made of the total amount of potential energy savings. The study considered as eligible for energy savings interventions only those plants with a greater than 5,000 standard cubic meter per hour plant capacity. It was evaluated that, with suitable decompression equipment installed at 50 key installations (33 civil, 15 industrial), about 200 GWh of power could be produced annually, representing potential savings of about 22,000 petroleum equivalent tonnes of energy. A comparative analysis was done on three investment alternatives involving inputs of varying amounts of Government financial assistance

  3. Correlation energy generating potentials for molecular hydrogen

    International Nuclear Information System (INIS)

    Sharma, B.S.; Thakkar, A.J.

    1985-01-01

    A variety of local correlation energy functionals are currently in use. All of them depend, to some extent, on modeling the correlation energy of a homogeneous electron fluid. Since atomic and molecular charge densities are neither uniform nor slowly varying, it is important to attempt to use known high accuracy wave functions to learn about correlation energy functionals appropriate to such systems. We have extended the definition of the correlation energy generating potentials V/sub c/ introduced by Ros. A charge density response to correlation has been allowed for by inclusion of an electron--nuclear component V/sup e/n/sub c/ in addition to the electron--electron component V/sup e/e/sub c/. Two different definitions of V/sup e/n/sub c/ are given. We present the first calculations of V/sub c/ for a molecular system: H 2 . The results show that V/sup e/n/sub c/, in either definition, is by no means negligible. Moreover, V/sup e/e/sub c/ and both forms of V/sup e/n/sub c/ show significant nonlocal dependence on the charge density. Calculations with ten different model correlation energy functionals show that none of them is particularly sensitive to the charge density. However, they are quite sensitive to the parametrization of the electron fluid correlation energy. The schemes which include self-interaction corrections (SIC) are found to be superior to those of Kohn--Sham type. The correlation energy generating potentials implied by the SIC type and empirical correlation energy functionals are found to correspond roughly to averages of one of the accurate potentials

  4. Collective rotation from ab initio theory

    International Nuclear Information System (INIS)

    Caprio, M.A.; Maris, P.; Vary, J.P.; Smith, R.

    2015-01-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7–9 Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction. (author)

  5. Energy from streaming current and potential

    NARCIS (Netherlands)

    Olthuis, Wouter; Schippers, Bob; Eijkel, Jan C.T.; van den Berg, Albert

    2005-01-01

    It is investigated how much energy can be delivered by a streaming current source. A streaming current and subsequent streaming potential originate when double layer charge is transported by hydrodynamic flow. Theory and a network model of such a source is presented and initial experimental results

  6. Energy Transfer in Scattering by Rotating Potentials

    Indian Academy of Sciences (India)

    Quantum mechanical scattering theory is studied for time-dependent Schrödinger operators, in particular for particles in a rotating potential. Under various assumptions about the decay rate at infinity we show uniform boundedness in time for the kinetic energy of scattering states, existence and completeness of wave ...

  7. Potential energy surface of alanine polypeptide chains

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

    2006-01-01

    The multidimensional potential energy surfaces of the peptide chains consisting of three and six alanine (Ala) residues have been studied with respect to the degrees of freedom related to the twist of these molecules relative to the peptide backbone (these degrees of freedom are responsible...

  8. Storage of energies - Translating potential into actions

    International Nuclear Information System (INIS)

    Signoret, Stephane; Mary, Olivier; Petitot, Pauline; Dejeu, Mathieu; De Santis, Audrey

    2015-01-01

    In this set of articles, a first one evokes issues discussed during a colloquium held in Paris by the European association for storage of energy, the possibilities mentioned about energy storage development in the French bill project for energy transition, and the importance of non-interconnected areas in the development of energy storage. A second article proposes an overview of developments and advances in energy storage in California which adopted suitable laws. The German situation is then briefly described: needs are still to be defined and a road map has been published in 2014, as technologies are expensive and the legal framework is still complex. The next article outlines the conditions of development of the power-to-gas sector (as a process of valorisation of excess electricity). An article gives an overview of technological developments in the field of electrochemical energy storage (batteries). The results of the PEPS study (a study on the potential of energy storage) in Europe are commented. An interview with a member of the French BRGM (Bureau of Mines) outlines the major role which underground storage could play in energy transition. The Seti project for an intelligent thermal energy storage and a better use of renewable energies is then presented. An article comments how to use foodstuff cold to make consumption cut-offs. A last article comments how superconductors could be used in the future for batteries. Few examples are briefly presented: a molten salt-based storage by Areva, a local production of green hydrogen in France, an innovating project of solar energy storage in Switzerland, and the Toucan solar plant in French Guyana

  9. Timing of potential and metabolic brain energy

    DEFF Research Database (Denmark)

    Korf, Jakob; Gramsbergen, Jan Bert

    2007-01-01

    functions. We introduce the concepts of potential and metabolic brain energy to distinguish trans-membrane gradients of ions or neurotransmitters and the capacity to generate energy from intra- or extra-cerebral substrates, respectively. Higher brain functions, such as memory retrieval, speaking......The temporal relationship between cerebral electro-physiological activities, higher brain functions and brain energy metabolism is reviewed. The duration of action potentials and transmission through glutamate and GABA are most often less than 5 ms. Subjects may perform complex psycho......-physiological tasks within 50 to 200 ms, and perception of conscious experience requires 0.5 to 2 s. Activation of cerebral oxygen consumption starts after at least 100 ms and increases of local blood flow become maximal after about 1 s. Current imaging technologies are unable to detect rapid physiological brain...

  10. Review of Turkey's renewable energy potential

    International Nuclear Information System (INIS)

    Ozgur, M. Arif

    2008-01-01

    The use of renewable energy has a long history. Biomass, for instance, has been used for heating and cooking, while wind has been used in the irrigation of fields and to drive windmills for centuries. Although Turkey has many energy resources, all of these with the exception of coal and hydropower, cannot meet the total energy demand. Turkey has been importing resources to meet this deficit. These resources have become increasingly expensive and also have undesirably high emissions ratings. Turkey has an extensive shoreline and mountains and is rich in renewable energy potential. The share of renewables on total electricity generation is 29.63% while that of natural gas is 45% for the year 2006. The projection prepared for the period between 2006 and 2020 aims an annual growth of 8% for the total electricity generation. According to this projection, it is expected that renewables will have a share about 23.68% with a decrease of 5.95% while natural gas will have a share about 33.38% for 2020. This paper presents the present state of world renewable energy sources and then looks in detail at the potential resources available in Turkey. Energy politics are also considered. (author)

  11. Energy independent optical potentials: construction and limitations

    International Nuclear Information System (INIS)

    Hussein, M.S.; Moniz, E.J.

    1983-11-01

    Properties of the energy-independent potential U sup(-) which is wave-function-equivalent to the usual optical potential U(E) are constructed and examined. A simple procedure is presented for constructing U sup(-) in the uniform medium, and physical examples are discussed. The general result for finite systems, a recursive expansion in powers of U(E), is used to investigate the multiple scattering expansion of U sup(-); the energy-independent potential is found to have serious short-comings for direct microscopic construction or phenomenological parametrization. The microscopic theory, as exemplified here by the multiple scattering approach, does not lead to a reliable approximation scheme. Phenomenological approaches to U sup(-) are unattractive because the physics does not guide the parametrization effectively: the structure of the nonlocality is not tied directly to the dynamics; Im U sup(-) changes sign; different elements of the physics, separate in U(E), are completely entangled in U sup(-). (Author) [pt

  12. Energy potential of the modified excess sludge

    Directory of Open Access Journals (Sweden)

    Zawieja Iwona

    2017-01-01

    Full Text Available On the basis of the SCOD value of excess sludge it is possible to estimate an amount of energy potentially obtained during the methane fermentation process. Based on a literature review, it has been estimated that from 1 kg of SCOD it is possible to obtain 3.48 kWh of energy. Taking into account the above methane and energy ratio (i.e. 10 kWh/1Nm3 CH4, it is possible to determine the volume of methane obtained from the tested sludge. Determination of potential energy of sludge is necessary for the use of biogas as a source of power generators as cogeneration and ensure the stability of this type of system. Therefore, the aim of the study was to determine the energy potential of excess sludge subjected to the thermal and chemical disintegration. In the case of thermal disintegration, test was conducted in the low temperature 80°C. The reagent used for the chemical modification was a peracetic acid, which in an aqueous medium having strong oxidizing properties. The time of chemical modification was 6 hours. Applied dose of the reagent was 1.0 ml CH3COOOH/L of sludge. By subjecting the sludge disintegration by the test methods achieved an increase in the SCOD value of modified sludge, indicating the improvement of biodegradability along with a concomitant increase in their energy potential. The obtained experimental production of biogas from disintegrated sludge confirmed that it is possible to estimate potential intensity of its production. The SCOD value of 2576 mg O2/L, in the case of chemical disintegration, was obtained for a dose of 1.0 ml CH3COOH/L. For this dose the pH value was equal 6.85. In the case of thermal disintegration maximum SCOD value was 2246 mg O2/L obtained at 80°C and the time of preparation 6 h. It was estimated that in case of thermal disintegration as well as for the chemical disintegration for selected parameters, the potential energy for model digester of active volume of 5L was, respectively, 0.193 and 0,118 kWh.

  13. Energy potential of the modified excess sludge

    Science.gov (United States)

    Zawieja, Iwona

    2017-11-01

    On the basis of the SCOD value of excess sludge it is possible to estimate an amount of energy potentially obtained during the methane fermentation process. Based on a literature review, it has been estimated that from 1 kg of SCOD it is possible to obtain 3.48 kWh of energy. Taking into account the above methane and energy ratio (i.e. 10 kWh/1Nm3 CH4), it is possible to determine the volume of methane obtained from the tested sludge. Determination of potential energy of sludge is necessary for the use of biogas as a source of power generators as cogeneration and ensure the stability of this type of system. Therefore, the aim of the study was to determine the energy potential of excess sludge subjected to the thermal and chemical disintegration. In the case of thermal disintegration, test was conducted in the low temperature 80°C. The reagent used for the chemical modification was a peracetic acid, which in an aqueous medium having strong oxidizing properties. The time of chemical modification was 6 hours. Applied dose of the reagent was 1.0 ml CH3COOOH/L of sludge. By subjecting the sludge disintegration by the test methods achieved an increase in the SCOD value of modified sludge, indicating the improvement of biodegradability along with a concomitant increase in their energy potential. The obtained experimental production of biogas from disintegrated sludge confirmed that it is possible to estimate potential intensity of its production. The SCOD value of 2576 mg O2/L, in the case of chemical disintegration, was obtained for a dose of 1.0 ml CH3COOH/L. For this dose the pH value was equal 6.85. In the case of thermal disintegration maximum SCOD value was 2246 mg O2/L obtained at 80°C and the time of preparation 6 h. It was estimated that in case of thermal disintegration as well as for the chemical disintegration for selected parameters, the potential energy for model digester of active volume of 5L was, respectively, 0.193 and 0,118 kWh.

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

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, H.F. III

    1985-12-05

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

  15. The potentials of biomass as renewable energy

    International Nuclear Information System (INIS)

    Edens, J.J.

    1994-01-01

    Biomass is a term used in the context of energy to define a range of products derived from photosynthesis. Annually large amounts of solar energy is stored in the leaves, stems and branches of plants. Of the various renewable sources of energy, biomass is thus unique in that it represents stored solar energy. In addition it is the only source of carbon, and it may be converted into convenient solid, liquid and gaseous fuels. Biomass, principally in the form of wood, is humankind's oldest form of energy, and has been used to fuel both domestic and industrial activities. Traditional use has been, through direct combustion, a process still used extensively in many parts of the world. Biomass is a renewable and indigenous resource that requires little or no foreign exchange. But it is a dispersed, labor-intensive and land requiring source of energy and may avoid or reduce problems of waste disposal. We'll try to assess the potential contribution of biomass to the future world energy supply. 4 refs., 6 tabs

  16. Microscopic optical potential at medium energies

    International Nuclear Information System (INIS)

    Malecki, A.

    1979-01-01

    The problems concerning a microscopic optical model for the elastic nuclear collisions at medium energies are discussed. We describe the method for constructing the optical potential which makes use of the particular properties of quantum scattering in the eikonal limit. The resulting potential is expressed in terms of the nuclear wave functions and the nucleon-nucleon scattering amplitudes. This potential has a dynamic character since by including the effects of multiple scattering it allows for the possibility of intermediate excitations of the projectile and target nuclei. The use of the potential in the exact wave equation accounts for the most important mechanisms present in the collisions between composite particles. The microscopic optical model was successfully applied in the analysis of elastic scattering of protons and α-particles on atomic nuclei in the energy range of 300-1000 MeV/nucleon. The dynamic optical potential in this case represents a considerable improvement over the eikonal Glauber model and the static optical potential of Watson. The possibilities to extend the microscopic description of the proton-nucleus interaction by considering the spin dependence of the elementary amplitude and the Majorana exchange effects were investigated. (author)

  17. Wave energy potential in Galicia (NW Spain)

    DEFF Research Database (Denmark)

    Iglesias, Gregorio; López, Mario; Carballo, Rodrigo

    2009-01-01

    Wave power presents significant advantages with regard to other CO2-free energy sources, among which the predictability, high load factor and low visual and environmental impact stand out. Galicia, facing the Atlantic on the north-western corner of the Iberian Peninsula, is subjected to a very...... harsh wave climate; in this work its potential for energy production is assessed based on three-hourly data from a third generation ocean wave model (WAM) covering the period 1996 - 2005. Taking into account the results of this assessment along with other relevant considerations such as the location...

  18. In Search of the Wind Energy Potential

    DEFF Research Database (Denmark)

    Lundtang Petersen, Erik

    2017-01-01

    The worldwide advancement of wind energy is putting high demands on a number of underlying technologies such as wind turbine aerodynamics, structural dynamics, gearbox design, electrical grid connections, and so on. As wind is the only fuel for wind power plants, naturally, wind......-meteorology and wind-climatology are essential for any utilization of wind energy. This is what we are concerned about here with a view on what has happened in wind energy potential assessments in the last 25 years where the utilization of wind turbines in national power supply has accelerated and what...... is the perspective for future improvements of the assessment methods. We take as the starting point the methodology of The European Wind Atlas [I. Troen and E. L. Petersen, European Wind Atlas (Risø National Laboratory, Roskilde, Denmark, 1989)]. From there to the global wind atlas methodology [J. Badger et al...

  19. Energy Savings Potential of Radiative Cooling Technologies

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, Nicholas [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wang, Weimin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Alvine, Kyle J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Katipamula, Srinivas [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-11-30

    Pacific Northwest National Laboratory (PNNL), with funding from the U.S. Department of Energy’s (DOE’s) Building Technologies Program (BTP), conducted a study to estimate, through simulation, the potential cooling energy savings that could be achieved through novel approaches to capturing free radiative cooling in buildings, particularly photonic ‘selective emittance’ materials. This report documents the results of that study.

  20. Wave energy potential in Galicia (NW Spain)

    Energy Technology Data Exchange (ETDEWEB)

    Iglesias, G.; Lopez, M.; Carballo, R.; Castro, A. [University of Santiago de Compostela, Hydraulic Engineering, E.P.S., Campus Universitario s/n, 27002 Lugo (Spain); Fraguela, J.A. [University of A Coruna, E.P.S., Campus de Esteiro s/n, Ferrol (Spain); Frigaard, P. [University of Aalborg, Sohngaardsholmsvej 57, DK 9000 (Denmark)

    2009-11-15

    Wave power presents significant advantages with regard to other CO{sub 2}-free energy sources, among which the predictability, high load factor and low visual and environmental impact stand out. Galicia, facing the Atlantic on the north-western corner of the Iberian Peninsula, is subjected to a very harsh wave climate; in this work its potential for energy production is assessed based on three-hourly data from a third generation ocean wave model (WAM) covering the period 1996-2005. Taking into account the results of this assessment along with other relevant considerations such as the location of ports, navigation routes, and fishing and aquaculture zones, an area is selected for wave energy exploitation. The transformation of the offshore wave field as it propagates into this area is computed by means of a nearshore wave model (SWAN) in order to select the optimum locations for a wave farm. Two zones emerge as those with the highest potential for wave energy exploitation. The large modifications in the available wave power resulting from relatively small changes of position are made apparent in the process. (author)

  1. The wind energy potential in Argentina

    International Nuclear Information System (INIS)

    Alvarez, P

    2005-01-01

    The wind energy are increasing its contribution to large scale electricity generation in many countries.The high technical maturity reached by modern wind turbines returns it viable and competitive in many regions, specially in those where a suitable legal framework stimulates the generation from renewable sources of energy.As this regard, the objective of this report is to demonstrate that, far from being limited to provide energy to remote, dispersed or geographically isolated sites not served by conventional networks, the wind energy has fully potential to supply a pretty relevant part of the electrical consumption of the great urban centers located in those zones of the country favored with this resource.For it, two preliminary estimations has done: the total 'windy' surface area in geographic proximity of the high voltage lines and electrical substations of the Argentine System of Interconnection (SADI) able 'to be seeded' with wind turbines, and the total electrical energy feasible of being generated from them.The paper supposes the exclusion of important non apt areas by virtue of strictly geographic, economic or environmental considerations.Even so, the result of the final calculation is extraordinarily high and promissory: if only 4% of the total surface of the contiguous land areas (in a maximum radius of 62 km) to the high voltage transmission system (in which the annual mean wind speed surpasses the 5.55 m/s) would be filled with power wind turbines, the annual average energy produced by them would be equivalent to 89% of the estimated national electrical consumption for year 2013.The usable wind potential in favorable technical conditions for commercial generation rounds this way around 40,000 MW, that would report an annual average energy of 100,000 GWh, occupying an area near 5000 km 2 .The total wind energy potential is (of course) considerably greater. Anyway, given the random nature of the wind and the consequent characteristics of not firm power

  2. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Makhov, Dmitry V.; Shalashilin, Dmitrii V. [Department of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Glover, William J.; Martinez, Todd J. [Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

    2014-08-07

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  3. Energy saving potential in existing industrial compressors

    International Nuclear Information System (INIS)

    Vittorini, Diego; Cipollone, Roberto

    2016-01-01

    The Compressed Air Sector accounts for a mean 10% worldwide electricity consumption, which ensures about its importance, when energy saving and CO_2 emissions reduction are in question. Since the compressors alone account for 15% overall industry electricity consumption, it appears vital to pay attention to machine performances. The paper presents an overview of present compressor technology and focuses on saving directions for screw and sliding vanes machines, according to data provided by the Compressed Air and Gas Institute and PNEUROP. Data were processed to obtain consistency with fixed reference pressures and organized as a function of main operating parameters. Each sub-term, contributing to the overall efficiency (adiabatic, volumetric, mechanical, electric, organic), was considered separately: the analysis showed that the thermodynamic improvement during compression achievable by splitting the compression in two stages, with a lower compression ratio, opens the way to significantly reduce the energy specific consumption. - Highlights: • Compressors technology overview in industrial compressed air systems. • Market compressors efficiency baseline definition. • Energy breakdown and evaluation of main efficiency terms. • Assessment of air cooling-related energy saving potential. • Energy specific consumption reduction through dual stage compression.

  4. Ab Initio Thermodynamic Modeling of Electrified Metal–Oxide Interfaces: Consistent Treatment of Electronic and Ionic Chemical Potentials

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeffrey Philip

    2014-01-01

    . In this paper we present a scheme to determine the metal–oxide interface structure at a given set of these environmental parameters based on quantum chemical calculations. As an illustration we determine the structure of a Ni-YSZ anode as a function of electrode potential at 0 and 1000 K. We further describe...

  5. Geothermal energy in Yugoslavia, potentials and applications

    International Nuclear Information System (INIS)

    Boreli, F.; Paradjanin, Lj.; Stankovic, Srb.

    2002-01-01

    This paper promotes the use of Geothermal energy (GTE) in Serbia, and argues that while GTE is both a viable and environmentally friendly energy source, as demonstrated elsewhere in the world, there is also a multitude of opportunities in this region, and the local knowledge and capabilities required for implementing the GTE plants. First, a general introduction to GTE in is given. The basis of GTE is the thermal energy accumulated in fluids and rocks masses in the Earth's Crust. The main GTE advantage compared to the traditional energy sources like thermo-electric plants is the absence of environmental deterioration, however GTE also has advantages compared to other NARES, as the GT sources are permanently available and independent of weather conditions. Worldwide energy potential of GTE is huge, as the reduction of Earth Crust temperature for just 0.1 deg. C would give enough Energy to produce Electrical Energy, at the present dissipation level, for the next 15,000 years. An overview of the regions in Yugoslavia which have a high GTE potential is given. There are two distinct regions with higher GTE values in Serbia: the first is a part of the South Panonian basin including Vojvodina, with Macva and Yu-part along Danube and Morava rivers. This is a sedimental part of the Tercier's Panonic Sea 'Parathetis', with partial depression and Backa subsupression, and is well investigated due to oil and gas holeboring. The second region includes Central and Southern part of Serbia, south from the Panonia basin, with pretercier's and tercier's magmatic volcanic intrusions, which produce a very high and stable thermal flux. This Region is rich in GT-warm water springs with stable yields, and includes 217 locations with 970 natural springs with temperature above 20 deg. C. These compare very favorably with international locations where GTE is exploited. GTE can be used for Electric Energy production using corresponding heat pump systems, for house heating and warm water

  6. Two-dimensional H2O-Cl2 and H2O-Br2 potential surfaces: an ab initio study of ground and valence excited electronic states.

    Science.gov (United States)

    Hernandez-Lamoneda, Ramón; Rosas, Victor Hugo Uc; Uruchurtu, Margarita I Bernal; Halberstadt, Nadine; Janda, Kenneth C

    2008-01-10

    All electron ab initio calculations for the interaction of H2O with Cl2 and Br2 are reported for the ground state and the lowest triplet and singlet Pi excited states as a function of both the X-X and O-X bond lengths (X = Cl or Br). For the ground state and lowest triplet state, the calculations are performed with the coupled cluster singles, doubles, and perturbative triple excitation level of correlation using an augmented triple-zeta basis set. For the 1Pi state the multireference average quadratic coupled cluster technique was employed. For several points on the potential, the calculations were repeated with the augmented quadruple-zeta basis set. The ground-state well depths were found to be 917 and 1,183 cm-1 for Cl2 and Br2, respectively, with the triple-zeta basis set, and they increased to 982 and 1,273 cm-1 for the quadruple-zeta basis set. At the geometry of the ground-state minimum, the lowest energy state corresponding to the unperturbed 1Pi states of the halogens increases in energy by 637 and 733 cm-1, respectively, relative to the ground-state dissociation limit of the H2O-X2 complex. Adding the attractive ground-state interaction energy to that of the repulsive excited state predicts a blue-shift, relative to that of the free halogen molecules, of approximately 1,600 cm-1 for H2O-Cl2 and approximately 2,000 cm-1 for H2O-Br2. These vertical blue-shifts for the dimers are greater than the shift of the band maximum upon solvation of either halogen in liquid water.

  7. Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

    International Nuclear Information System (INIS)

    Dardouri, Riadh; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

    2012-01-01

    Graphical abstract: We present the resulting 12 1 Σ + diabatic potential energy curves where they are labeled D 1 for the ionic Li − K + and D 2 to D 12 for other. Highlights: ► Our ab initio study has been conducted for 48 electronic states of LiK molecule. ► We use pseudo-potential for the core and large basis sets for the Rydberg states. ► The calculations rely on ab initio pseudo-potential and full valence CI approaches. ► Diabatic potentials are analyzed, revealing the strong imprint of the ionic 1 Σ + state. - Abstract: For all states dissociating below the ionic limit Li − K + , we perform an adiabatic and diabatic study for 1 Σ + electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1–11 3 Σ, 1–8 1,3 Π and 1–4 1,3 Δ states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core–valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the 1 Σ + adiabatic states.

  8. Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

    Energy Technology Data Exchange (ETDEWEB)

    Dardouri, Riadh, E-mail: dardouririad@yahoo.fr [Laboratoire de Physique Quantique, Faculte des Sciences de Monastir, Avenue de l' Environnement, 5019 Monastir (Tunisia); Habli, Hela [Laboratoire de Physique Quantique, Faculte des Sciences de Monastir, Avenue de l' Environnement, 5019 Monastir (Tunisia); Oujia, Brahim; Gadea, Florent Xavier [Laboratoire de Chimie et Physique Quantique, UMR 5626 du CNRS, Universite de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex 4 (France)

    2012-05-03

    Graphical abstract: We present the resulting 12 {sup 1}{Sigma}{sup +} diabatic potential energy curves where they are labeled D{sub 1} for the ionic Li{sup -}K{sup +} and D{sub 2} to D{sub 12} for other. Highlights: Black-Right-Pointing-Pointer Our ab initio study has been conducted for 48 electronic states of LiK molecule. Black-Right-Pointing-Pointer We use pseudo-potential for the core and large basis sets for the Rydberg states. Black-Right-Pointing-Pointer The calculations rely on ab initio pseudo-potential and full valence CI approaches. Black-Right-Pointing-Pointer Diabatic potentials are analyzed, revealing the strong imprint of the ionic {sup 1}{Sigma}{sup +} state. - Abstract: For all states dissociating below the ionic limit Li{sup -}K{sup +}, we perform an adiabatic and diabatic study for {sup 1}{Sigma}{sup +} electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1-11 {sup 3}{Sigma}, 1-8 {sup 1,3}{Pi} and 1-4 {sup 1,3}{Delta} states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core-valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the {sup 1}{Sigma}{sup +} adiabatic states.

  9. A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

    Science.gov (United States)

    Schwenke, David W.; Truhlar, Donald G.

    1988-04-01

    We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

  10. WIND SPEED AND ENERGY POTENTIAL ANALYSES

    Directory of Open Access Journals (Sweden)

    A. TOKGÖZLÜ

    2013-01-01

    Full Text Available This paper provides a case study on application of wavelet techniques to analyze wind speed and energy (renewable and environmental friendly energy. Solar and wind are main sources of energy that allows farmers to have the potential for transferring kinetic energy captured by the wind mill for pumping water, drying crops, heating systems of green houses, rural electrification's or cooking. Larger wind turbines (over 1 MW can pump enough water for small-scale irrigation. This study tried to initiate data gathering process for wavelet analyses, different scale effects and their role on wind speed and direction variations. The wind data gathering system is mounted at latitudes: 37° 50" N; longitude 30° 33" E and height: 1200 m above mean sea level at a hill near Süleyman Demirel University campus. 10 minutes average values of two levels wind speed and direction (10m and 30m above ground level have been recorded by a data logger between July 2001 and February 2002. Wind speed values changed between the range of 0 m/s and 54 m/s. Annual mean speed value is 4.5 m/s at 10 m ground level. Prevalent wind

  11. Renewable energy. The power and the potential

    Energy Technology Data Exchange (ETDEWEB)

    1988-01-01

    In late 1985, the Public Advisory Committees to the Environmental Council of Alberta began working toward a draft conservation strategy for Alberta. A prospectus was published and meetings and workshops held, the goal being a conservation strategy in place by 1992. This report is one of a series of discussion papers on relevant sectors such as agriculture, fish and wildlife, tourism, and energy production. This report focuses on the present and potential economic significance of renewable energy resources, excluding hydro power, and their capability to meet Alberta's demand. Renewable energy sources discussed include solar, wind, geothermal, biomass, and energy from waste, with economic significance and demand projections for each, as well as their interactions with conventional sources. Their use in low-temperature space heating, industrial process heat, liquid fuels, and electricity is also detailed. Current legislative and regulatory requirements for each of the renewables is given, as well as an attempt at policy formulation to deal with the use of renewables as a whole. 4 figs.

  12. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

    Science.gov (United States)

    Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

    2017-06-01

    We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

  13. Development potential of wind energy in Turkey

    Directory of Open Access Journals (Sweden)

    İsmet Akova

    2011-07-01

    energy potential, as part of the renewable energy sources of Turkey, are highly important and each of these two sources has the technical potential to cover the electric production in 2008. The recent increase in the number of wind energy power stations can be related to the preparation of Turkish Wind Atlas, the preparation of legal arrangements to support private sector entrepreneurs and the rise in oil prices. Wind energy power stations are active in Marmara, Aegean region and the Mediterreanean region witnessing more constant and strong winds and are anticipated to be founded in other geographical regions as well in the future.

  14. Offshore wind energy potential in China

    DEFF Research Database (Denmark)

    Hong, Lixuan; Möller, Bernd

    2011-01-01

    and economic costs. However, the influence of tropical cyclone risks on these regions and detailed assessments at regional or local scale are worth of further discussions. Nevertheless, the models and results provide a foundation for a more comprehensive regional planning framework that would address......This paper investigates available offshore wind energy resources in China’s exclusive economic zone (EEZ) with the aid of a Geographical Information System (GIS), which allows the influence of technical, spatial and economic constraints on offshore wind resources being reflected in a continuous...... space. Geospatial supply curves and spatial distribution of levelised production cost (LPC) are developed, which provide information on the available potential of offshore wind energy at or below a given cost, and its corresponding geographical locations. The GIS-based models also reflect the impacts...

  15. Unveiling the chemical and morphological features of Sb:SnO2 nanocrystals by the combined use of HRTEM and Ab Initio surface energy calculations

    International Nuclear Information System (INIS)

    Stroppa, Daniel G.; Montoro, Luciano A.; Ramirez, Antonio J.; Beltran, Armando; Andres, Juan; Conti, Tiago G.; Silva, Rafael O. da; Longo, Elson; Leite, Edson R.

    2009-01-01

    Modeling of nanocrystals supported by advanced morphological and chemical characterization is a unique tool for the development of reliable nanostructured devices, which depends on the ability to synthesize and characterize material on the atomic scale. Among the most significant challenges in nanostructural characterization is the evaluation of crystal growth mechanisms and their dependence on the shape of nanoparticles and the distribution of doping elements. This work presents a new strategy to characterize nanocrystals, applied here to antimony-doped tin oxide (Sb-SnO 2 ) (ATO) by the combined use of experimental and simulated high-resolution transmission electron microscopy (HRTEM) images and surface energy ab initio calculations. The results show that the Wulff construction can not only describe the shape of nanocrystals as a function of surface energy distribution but also retrieve quantitative information on dopant distribution by the dimensional analysis of nanoparticle shapes. In addition, a novel three-dimensional evaluation of an oriented attachment growth mechanism is provided in the proposed methodology. This procedure is a useful approach for faceted nanocrystal shape modeling and indirect quantitative evaluation of dopant spatial distribution, which are difficult to evaluate by other techniques. (author)

  16. The Wind Energy Potential of Iceland

    DEFF Research Database (Denmark)

    Nawri, Nikolai; Petersen, Guðrún Nína; Björnsson, Halldór

    2014-01-01

    Downscaling simulations performed with theWeather Research and Forecasting (WRF) model were used to determine the large-scale wind energy potential of Iceland. Local wind speed distributions are represented by Weibull statistics. The shape parameter across Iceland varies between 1.2 and 3...... is higher by 100 e700 W m_2 than that of offshore winds. Based on these results, 14 test sites were selected for more detailed analyses using the Wind Atlas Analysis and Application Program (WAsP). © 2014 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license...

  17. Theoretical studies of potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Harding, L.B. [Argonne National Laboratory, IL (United States)

    1993-12-01

    The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

  18. Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

    Science.gov (United States)

    Pukrittayakamee, A.; Malshe, M.; Hagan, M.; Raff, L. M.; Narulkar, R.; Bukkapatnum, S.; Komanduri, R.

    2009-04-01

    An improved neural network (NN) approach is presented for the simultaneous development of accurate potential-energy hypersurfaces and corresponding force fields that can be utilized to conduct ab initio molecular dynamics and Monte Carlo studies on gas-phase chemical reactions. The method is termed as combined function derivative approximation (CFDA). The novelty of the CFDA method lies in the fact that although the NN has only a single output neuron that represents potential energy, the network is trained in such a way that the derivatives of the NN output match the gradient of the potential-energy hypersurface. Accurate force fields can therefore be computed simply by differentiating the network. Both the computed energies and the gradients are then accurately interpolated using the NN. This approach is superior to having the gradients appear in the output layer of the NN because it greatly simplifies the required architecture of the network. The CFDA permits weighting of function fitting relative to gradient fitting. In every test that we have run on six different systems, CFDA training (without a validation set) has produced smaller out-of-sample testing error than early stopping (with a validation set) or Bayesian regularization (without a validation set). This indicates that CFDA training does a better job of preventing overfitting than the standard methods currently in use. The training data can be obtained using an empirical potential surface or any ab initio method. The accuracy and interpolation power of the method have been tested for the reaction dynamics of H+HBr using an analytical potential. The results show that the present NN training technique produces more accurate fits to both the potential-energy surface as well as the corresponding force fields than the previous methods. The fitting and interpolation accuracy is so high (rms error=1.2 cm-1) that trajectories computed on the NN potential exhibit point-by-point agreement with corresponding

  19. Topology of the Adiabatic Potential Energy Surfaces for theResonance States of the Water Anion

    Energy Technology Data Exchange (ETDEWEB)

    Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William

    2005-04-15

    The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located.

  20. An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

    Science.gov (United States)

    Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

    2015-09-28

    We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

  1. Intermolecular potential energy surface and thermophysical properties of the CH4-N2 system.

    Science.gov (United States)

    Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

    2014-12-14

    A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH4-N2 mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.

  2. Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria

    Science.gov (United States)

    Koettgen, Julius; Schmidt, Peter C.; Bučko, Tomáš; Martin, Manfred

    2018-01-01

    We have studied the free energy migration barriers Δ F‡ for oxygen diffusion in pure ceria and Sm-doped ceria for the temperatures 300, 700, and 1000 K. We used the density functional theory in the generalized gradient approximation and an additional Hubbard U parameter for the Ce 4 f electronic states. We compare the results for the free energy deduced from three different methods. First, a static harmonic approach is applied in which the temperature dependent vibrational contributions to energy and entropy are deduced from the phonon frequencies of supercells with a fixed volume. Second, a static quasiharmonic approach is used in which a part of the anharmonicity effect is introduced via an implicit dependence of the harmonic frequencies on the thermally expanding cell volume. Third, the free energy barriers are calculated using metadynamics and molecular dynamics in which anharmonicity effects are naturally taken into account. The three methods examined in this study lead to distinctly different results. According to the harmonic approximation, the migration free energy difference Δ F‡ increases with increasing temperature due to an increasing entropic contribution. According to the quasiharmonic approximation, the migration free energy is independent of temperature. Finally, molecular dynamics predicts a thermally induced increase in the migration free energy. We conclude that temperature dependent experimental lattice constants cancel out the increasing entropic contribution with increasing temperature in the static quasiharmonic approach. The full consideration of anharmonicity effects in the metadynamics method again leads to a temperature dependent migration free energy.

  3. The Wind Energy Potential of Kurdistan, Iran

    Science.gov (United States)

    Arefi, Farzad; Moshtagh, Jamal; Moradi, Mohammad

    2014-01-01

    In the current work by using statistical methods and available software, the wind energy assessment of prone regions for installation of wind turbines in, Qorveh, has been investigated. Information was obtained from weather stations of Baneh, Bijar, Zarina, Saqez, Sanandaj, Qorveh, and Marivan. The monthly average and maximum of wind speed were investigated between the years 2000–2010 and the related curves were drawn. The Golobad curve (direction and percentage of dominant wind and calm wind as monthly rate) between the years 1997–2000 was analyzed and drawn with plot software. The ten-minute speed (at 10, 30, and 60 m height) and direction (at 37.5 and 10 m height) wind data were collected from weather stations of Iranian new energy organization. The wind speed distribution during one year was evaluated by using Weibull probability density function (two-parametrical), and the Weibull curve histograms were drawn by MATLAB software. According to the average wind speed of stations and technical specifications of the types of turbines, the suitable wind turbine for the station was selected. Finally, the Divandareh and Qorveh sites with favorable potential were considered for installation of wind turbines and construction of wind farms. PMID:27355042

  4. Geothermal Energy: Delivering on the Global Potential

    Directory of Open Access Journals (Sweden)

    Paul L. Younger

    2015-10-01

    Full Text Available Geothermal energy has been harnessed for recreational uses for millennia, but only for electricity generation for a little over a century. Although geothermal is unique amongst renewables for its baseload and renewable heat provision capabilities, uptake continues to lag far behind that of solar and wind. This is mainly attributable to (i uncertainties over resource availability in poorly-explored reservoirs and (ii the concentration of full-lifetime costs into early-stage capital expenditure (capex. Recent advances in reservoir characterization techniques are beginning to narrow the bounds of exploration uncertainty, both by improving estimates of reservoir geometry and properties, and by providing pre-drilling estimates of temperature at depth. Advances in drilling technologies and management have potential to significantly lower initial capex, while operating expenditure is being further reduced by more effective reservoir management—supported by robust models—and increasingly efficient energy conversion systems (flash, binary and combined-heat-and-power. Advances in characterization and modelling are also improving management of shallow low-enthalpy resources that can only be exploited using heat-pump technology. Taken together with increased public appreciation of the benefits of geothermal, the technology is finally ready to take its place as a mainstream renewable technology, exploited far beyond its traditional confines in the world’s volcanic regions.

  5. Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

    Czech Academy of Sciences Publication Activity Database

    Milko, Petr; Kalus, R.; Paidarová, Ivana; Hrušák, Jan; Gadéa, F. X.

    -, 23 June (2009), s. 25 ISSN 1432-2234 R&D Projects: GA AV ČR IAA100400501 Institutional research plan: CEZ:AV0Z40400503 Keywords : cluster modelling * rare gas ions * ab initio potential energie * evaporation energies Subject RIV: CF - Physical ; Theoretical Chemistry http://www.springerlink.com/content/100493/?Content+Status=Accepted&sort=p_OnlineDate&sortorder=desc&v=condensed&o=20

  6. Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.

    Science.gov (United States)

    Plotnikov, Nikolay V; Prasad, B Ram; Chakrabarty, Suman; Chu, Zhen T; Warshel, Arieh

    2013-10-24

    Understanding the nature of the free-energy surfaces for phosphate hydrolysis is a prerequisite for understanding the corresponding key chemical reactions in biology. Here, the challenge has been to move to careful ab initio QM/MM (QM(ai)/MM) free-energy calculations, where obtaining converging results is very demanding and computationally expensive. This work describes such calculations, focusing on the free-energy surface for the hydrolysis of phosphate monoesters, paying special attention to the comparison between the one water (1W) and two water (2W) paths for the proton-transfer (PT) step. This issue has been explored before by energy minimization with implicit solvent models and by nonsystematic QM/MM energy minimization, as well as by nonsystematic free-energy mapping. However, no study has provided the needed reliable 2D (3D) surfaces that are necessary for reaching concrete conclusions. Here we report a systematic evaluation of the 2D (3D) free-energy maps for several relevant systems, comparing the results of QM(ai)/MM and QM(ai)/implicit solvent surfaces, and provide an advanced description of the relevant energetics. It is found that the 1W path for the hydrolysis of the methyl diphosphate (MDP) trianion is 6-9 kcal/mol higher than that the 2W path. This difference becomes slightly larger in the presence of the Mg(2+) ion because this ion reduces the pKa of the conjugated acid form of the phosphate oxygen that accepts the proton. Interestingly, the BLYP approach (which has been used extensively in some studies) gives a much smaller difference between the 1W and 2W activation barriers. At any rate, it is worth pointing out that the 2W transition state for the PT is not much higher that the common plateau that serves as the starting point of both the 1W and 2W PT paths. Thus, the calculated catalytic effects of proteins based on the 2W PT mechanistic model are not expected to be different from the catalytic effects predicted using the 1W PT mechanistic

  7. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  8. An ab initio molecular

    Indian Academy of Sciences (India)

    mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

  9. Potential of renewable energy systems in China

    DEFF Research Database (Denmark)

    Liu, Wen; Lund, Henrik; Mathiesen, Brian Vad

    2011-01-01

    Along with high-speed economic development and increasing energy consumption, the Chinese Government faces a growing pressure to maintain the balance between energy supply and demand. In 2009, China has become both the largest energy consumer and CO2 emitting country in the world. In this case...... system has demonstrated the possibility of converting into a 100% renewable energy system. This paper discusses the perspective of renewable energy in China firstly, and then analyses whether it is suitable to adopt similar methodologies applied in other countries as China approaches a renewable energy...... system. The conclusion is that China’s domestic renewable energy sources are abundant and show the possibility to cover future energy demand; the methodologies used to analyse a 100% renewable energy system are applicable in China. Therefore, proposing an analysis of a 100% renewable energy system...

  10. Structural stability and decomposition of Mg(BH4)2 isomorphs - an ab initio free energy study

    DEFF Research Database (Denmark)

    Voss, Johannes; Hummelshøj, Jens Strabo; Lodziana, Z.

    2009-01-01

    We present the first comprehensive comparison between free energies, based on a phonon dispersion calculation within density functional theory, of theoretically predicted structures and the experimentally proposed a (P6(1)) and beta (Fddd) phases of the promising hydrogen storage material Mg(BH4...... of the unstable modes, we have obtained a new F222 structure, which has a lower energy than all previously experimentally and theoretically proposed phases of Mg( BH4) 2 and is free of imaginary eigenmodes. A new meta-stable high-density I4(1)/amd structure is also derived from the I (4) over bar m2 phase...

  11. Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O

    Science.gov (United States)

    Langhoff, Stephen R.

    1996-01-01

    We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.

  12. Global potential energy surface of ground state singlet spin O4

    Science.gov (United States)

    Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.

    2018-02-01

    A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

  13. Potential of renewable energy systems in China

    International Nuclear Information System (INIS)

    Liu, Wen; Lund, Henrik; Mathiesen, Brian Vad; Zhang, Xiliang

    2011-01-01

    Along with high-speed economic development and increasing energy consumption, the Chinese Government faces a growing pressure to maintain the balance between energy supply and demand. In 2009, China has become both the largest energy consumer and CO 2 emitting country in the world. In this case, the inappropriate energy consumption structure should be changed. As an alternative, a suitable infrastructure for the implementation of renewable energy may serve as a long-term sustainable solution. The perspective of a 100% renewable energy system has been analyzed and discussed in some countries previously. In this process, assessment of domestic renewable energy sources is the first step. Then appropriate methodologies are needed to perform energy system analyses involving the integration of more sustainable strategies. Denmark may serve as an example of how sustainable strategies can be implemented. The Danish system has demonstrated the possibility of converting into a 100% renewable energy system. This paper discusses the perspective of renewable energy in China firstly, and then analyses whether it is suitable to adopt similar methodologies applied in other countries as China approaches a renewable energy system. The conclusion is that China's domestic renewable energy sources are abundant and show the possibility to cover future energy demand; the methodologies used to analyse a 100% renewable energy system are applicable in China. Therefore, proposing an analysis of a 100% renewable energy system in China is not unreasonable. (author)

  14. Energy potential of region and its quantitative assessment

    Directory of Open Access Journals (Sweden)

    Tatyana Aleksandrovna Kovalenko

    2013-09-01

    Full Text Available The purpose of the article is the development of the concept of the energy potential of the region (EPR, the analysis of the existing structure of relationships for the EPR elements in Ukraine and improvement of a quantitative assessment of energy potential of the region (country. The methods of an assessment of the existing condition of energy potential of the territory are the subject matter of the research. As a result of the analysis of concept’s definitions of energy potential of the region, it has further development and included the consumer potential of energy resources and capacity of management. The structure of relationships between elements of energy potential is developed for the Ukraine region. The new economic indicator — the realized energy potential is offered for an EPR assessment. By means of this indicator, the assessment of energy potential for the different countries of the world and a number of Ukraine areas of is performed.

  15. Alaska's renewable energy potential.

    Energy Technology Data Exchange (ETDEWEB)

    2009-02-01

    This paper delivers a brief survey of renewable energy technologies applicable to Alaska's climate, latitude, geography, and geology. We first identify Alaska's natural renewable energy resources and which renewable energy technologies would be most productive. e survey the current state of renewable energy technologies and research efforts within the U.S. and, where appropriate, internationally. We also present information on the current state of Alaska's renewable energy assets, incentives, and commercial enterprises. Finally, we escribe places where research efforts at Sandia National Laboratories could assist the state of Alaska with its renewable energy technology investment efforts.

  16. Nuclear three-body problem and energy-dependent potentials

    International Nuclear Information System (INIS)

    Abdurakhmanov, A.; Akhmadkhodzhaev, B.; Zubarev, A.L.; Irgaziev, B.F.

    1985-01-01

    Energy-dependent potentials in the three-body problem are being considered. Three-particle equations for the case of pairing energy-dependent potentials are generalized and the problems related to this ambiguous generalization are investigated. In terms of the equations obtained the tritium binding energy and vertex coupling constants (Tdn) and (Tdν) are evaluated. The binding energy and, especially, coupling constants are shown to be sensitive to a shape of the energy-dependent potential

  17. Role and potential of renewable energy and energy efficiency for global energy supply

    Energy Technology Data Exchange (ETDEWEB)

    Krewitt, Wolfram; Nienhaus, Kristina [German Aerospace Center e.V. (DLR), Stuttgart (Germany); Klessmann, Corinna; Capone, Carolin; Stricker, Eva [Ecofys Germany GmbH, Berlin (Germany); Graus, Wina; Hoogwijk, Monique [Ecofys Netherlands BV, Utrecht (Netherlands); Supersberger, Nikolaus; Winterfeld, Uta von; Samadi, Sascha [Wuppertal Institute for Climate, Environment and Energy GmbH, Wuppertal (Germany)

    2009-12-15

    The analysis of different global energy scenarios in part I of the report confirms that the exploitation of energy efficiency potentials and the use of renewable energies play a key role in reaching global CO2 reduction targets. An assessment on the basis of a broad literature research in part II shows that the technical potentials of renewable energy technologies are a multiple of today's global final energy consumption. The analysis of cost estimates for renewable electricity generation technologies and even long term cost projections across the key studies in part III demonstrates that assumptions are in reasonable agreement. In part IV it is shown that by implementing technical potentials for energy efficiency improvements in demand and supply sectors by 2050 can be limited to 48% of primary energy supply in IEA's ''Energy Technology Perspectives'' baseline scenario. It was found that a large potential for cost-effective measures exists, equivalent to around 55-60% of energy savings of all included efficiency measures (part V). The results of the analysis on behavioural changes in part VI show that behavioural dimensions are not sufficiently included in energy scenarios. Accordingly major research challenges are revealed. (orig.)

  18. Energy-harvesting potential of automobile suspension

    Science.gov (United States)

    Múčka, Peter

    2016-12-01

    This study is aimed quantify dissipated power in a damper of automobile suspension to predict energy harvesting potential of a passenger car more accurately. Field measurements of power dissipation in a regenerative damper are still rare. The novelty is in using the broad database of real road profiles, a 9 degrees-of-freedom full-car model with real parameters, and a tyre-enveloping contact model. Results were presented as a function of road surface type, velocity and road roughness characterised by International Roughness Index. Results were calculated for 1600 test sections of a total length about 253.5 km. Root mean square of a dissipated power was calculated from 19 to 46 W for all four suspension dampers and velocity 60 km/h and from 24 to 58 W for velocity 90 km/h. Results were compared for a full-car model with a tyre-enveloping road contact, full-car and quarter-car models with a tyre-road point contact. Mean difference among three models in calculated power was a few per cent.

  19. Solar-energy potential in Turkey

    International Nuclear Information System (INIS)

    Soezen, Adnan; Arcaklioglu, Erol; Oezalp, Mehmet; Kanit, E. Galip

    2005-01-01

    In this study, a new formula based on meteorological and geographical data was developed to determine the solar-energy potential in Turkey using artificial neural-networks (ANNs). Scaled conjugate gradient (SCG) and Levenberg-Marquardt (LM) learning algorithms and a logistic sigmoid transfer function were used in the network. Meteorological data for the last four years (2000 → 2003) from 18 cities (Bilecik, Kirsehir, Akhisar, Bingoel, Batman, Bodrum, Uzunkoeprue, Sile, Bartin, Yalova, Horasan, Polatli, Malazgirt, Koeycegiz, Manavgat, Doertyol, Karatas and Birecik) spread over Turkey were used as data in order to train the neural network. Meteorological and geographical data (latitude, longitude, altitude, month, mean sunshine duration, and mean temperature) were used in the input layer of the network. Solar radiation is the output layer. One-month test data for each city was used, and these months data were not used for training. The results show that the maximum mean absolute percentage error (MAPE) was found to be 3.448% and the R 2 value 0.9987 for Polatli. The best approach was found for Kirsehir (MAPE=1.2257, R 2 =0.9998). The MAPE and R 2 for the testing data were 3.3477 and 0.998534, respectively. The ANN models show greater accuracy for evaluating solar-resource possibilities in regions where a network of monitoring stations has not been established in Turkey. This study confirms the ability of the ANN to predict solar-radiation values precisely

  20. Recent Progresses in Ab-Initio Studies of Low-Energy Few-Nucleon Reactions of Astrophysical Interest

    Science.gov (United States)

    Marcucci, Laura E.

    2017-03-01

    We review the most recent theoretical studies of nuclear reactions of astrophysical interest involving few-nucleon systems. In particular, we focus on the radiative capture of protons by deuterons in the energy range of interest for Big Bang Nucleosynthesis. Related to this, we will discuss also the most recent calculation of tritium β -decay. Two frameworks will be considered, the conventional and the chiral effective field theory approach.

  1. Low-energy electron scattering from CO. 2: Ab-initio study using the frame-transformation theory

    Science.gov (United States)

    Chandra, N.

    1976-01-01

    The Wigner-Eisenbud R matrix method has been combined with the frame transformation theory to study electron scattering from molecular systems. The R matrix, calculated at the boundary point of the molecular core radius, has been transformed to the space frame in order to continue the solution of the scattering equations in the outer region where rotational motion of the nuclei is taken into account. This procedure has been applied to a model calculation of thermal energy electron scattering from CO.

  2. HIGH ENERGY PHYSICS POTENTIAL AT MUON COLLIDERS

    International Nuclear Information System (INIS)

    PARSA, Z.

    2000-01-01

    In this paper, high energy physics possibilities and future colliders are discussed. The μ + μ - collider and experiments with high intensity muon beams as the stepping phase towards building Higher Energy Muon Colliders (HEMC) are briefly reviewed and encouraged

  3. Renewable Energy Potential for New Mexico

    Science.gov (United States)

    RE-Powering America's Land: Renewable Energy on Contaminated Land and Mining Sites was presented by Penelope McDaniel, during the 2008 Brown to Green: Make the Connection to Renewable Energy workshop.

  4. Ab initio molecular dynamics in a finite homogeneous electric field.

    Science.gov (United States)

    Umari, P; Pasquarello, Alfredo

    2002-10-07

    We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.

  5. Residential Energy Efficiency Potential: South Carolina

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by South Carolina single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  6. Residential Energy Efficiency Potential: South Dakota

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by South Dakota single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  7. Residential Energy Efficiency Potential: West Virginia

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-27

    Energy used by West Virginia single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  8. Residential Energy Efficiency Potential: New York

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by New York single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  9. Residential Energy Efficiency Potential: New Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by New Mexico single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  10. Residential Energy Efficiency Potential: North Dakota

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by North Dakota single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  11. Residential Energy Efficiency Potential: New Jersey

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by New Jersey single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  12. Residential Energy Efficiency Potential: New Hampshire

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-16

    Energy used by New Hampshire single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  13. Residential Energy Efficiency Potential: North Carolina

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by North Carolina single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  14. Residential Energy Efficiency Potential: Rhode Island

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Eric J [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-11-02

    Energy used by Rhode Island single-family homes that can be saved through cost-effective improvements. Prepared by Eric Wilson and Noel Merket, NREL, and Erin Boyd, U.S. Department of Energy Office of Energy Policy and Systems Analysis.

  15. Renewable energy - its potential and limitations

    International Nuclear Information System (INIS)

    Read, W.R.

    1990-01-01

    Several renewable energy options are discussed, namely solar energy, passive solar systems, photovoltaics, wind energy and biomass. Although technical feasibility has been shown for various systems, there has been slow growth in their implementation. Some aspects of this slow growth are in the domains of economic viability, long term reliability, the training of operators and installers, public perception and education and govenmental attitudes. It is estimated that the increased use of renewable energy depends on several factors which include government policies, funding, energy conservation, pricing policies, reliable commercial products, public education and adequate training. 11 refs

  16. Energy savings potential from energy-conserving irrigation systems

    Energy Technology Data Exchange (ETDEWEB)

    Wilfert, G.L.; Patton, W.P.; Harrer, B.J.; Clark, M.A.

    1982-11-01

    This report systematically compares, within a consistent framework, the technical and economic characteristics of energy-conserving irrigation systems with those of conventional irrigation systems and to determine total energy savings. Levelized annual costs of owning and operating both energy-conserving and conventional irrigation systems have been developed and compared for all 17 states to account for the differences in energy costs and irrigation conditions in each state. Market penetration of energy-conserving systems is assessed for those systems having lower levelized annual costs than conventional systems performing the same function. Annual energy savings were computed by matching the energy savings per system with an assumed maximum market penetration of 100 percent in those markets where the levelized annual costs of energy-conserving systems are lower than the levelized annual costs of conventional systems.

  17. Standard Gibbs energies of formation and equilibrium constants from ab-initio calculations: Covalent dimerization of NO2 and synthesis of NH3

    International Nuclear Information System (INIS)

    Awasthi, Neha; Ritschel, Thomas; Lipowsky, Reinhard; Knecht, Volker

    2013-01-01

    Highlights: • ΔG and K eq for NO 2 dimerization and NH 3 synthesis calculated via ab-initio methods. • Vis-á-vis experiments, W1 and CCSD(T) are accurate and G3B3 also does quite well. • CBS-APNO most accurate for NH 3 reaction but shows limitations in modeling NO 2 . • Temperature dependence of ΔG and K eq is calculated for the NH 3 reaction. • Good agreement of calculated K eq with experiments and the van’t Hoff approximation. -- Abstract: Standard quantum chemical methods are used for accurate calculation of thermochemical properties such as enthalpies of formation, entropies and Gibbs energies of formation. Equilibrium reactions are widely investigated and experimental measurements often lead to a range of reaction Gibbs energies and equilibrium constants. It is useful to calculate these equilibrium properties from quantum chemical methods in order to address the experimental differences. Furthermore, most standard calculation methods differ in accuracy and feasibility of the system size. Hence, a systematic comparison of equilibrium properties calculated with different numerical algorithms would provide a useful reference. We select two well-known gas phase equilibrium reactions with small molecules: covalent dimer formation of NO 2 (2NO 2 ⇌ N 2 O 4 ) and the synthesis of NH 3 (N 2 + 3 H 2 ⇌ 2NH 3 ). We test four quantum chemical methods denoted by G3B3, CBS-APNO, W1 and CCSD(T) with aug-cc-pVXZ basis sets (X = 2, 3, and 4), to obtain thermochemical data for NO 2 , N 2 O 4 , and NH 3 . The calculated standard formation Gibbs energies Δ f G° are used to calculate standard reaction Gibbs energies Δ r G° and standard equilibrium constants K eq for the two reactions. Standard formation enthalpies Δ f H° are calculated in a more reliable way using high-level methods such as W1 and CCSD(T). Standard entropies S° for the molecules are calculated well within the range of experiments for all methods, however, the values of standard formation

  18. User behaviour impact on energy savings potential

    DEFF Research Database (Denmark)

    Rose, Jørgen

    2014-01-01

    and the residents' behaviour and if these defaults do not reflect actual circumstances, it can result in non-realisation of expected energy savings. Furthermore, a risk also exists that residents' behaviour change after the energy upgrading, e.g. to obtain improved comfort than what was possible before......, 3) Domestic hot water consumption and 4) Air change rate. Based on the analysis, a methodology is established that can be used to make more realistic and accurate predictions of expected energy savings associated with energy upgrading taking into account user behaviour....... the upgrading and this could lead to further discrepancies between the calculated and the actual energy savings. This paper presents an analysis on how residents’ behaviour and the use of standard assumptions may influence expected energy savings. The analysis is performed on two typical single-family houses...

  19. Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

    Science.gov (United States)

    Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

    2010-09-01

    We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

  20. Ab initio calculation of the interaction potentials of helium, neon, and methane as well as theoretical studies on their thermophysical properties and those of water vapor; Ab initio-Berechnung der Wechselwirkungspotentiale von Helium, Neon und Methan sowie theoretische Untersuchungen zu ihren thermophysikalischen Eigenschaften und denen von Wasserdampf

    Energy Technology Data Exchange (ETDEWEB)

    Hellmann, Robert

    2009-06-16

    Thermophysical properties of the pure gases helium, neon, methane and water vapor were calculated for low densities over wide temperature ranges. Statistical thermodynamics was used for the determination of the pressure virial coefficients. The kinetic theory of gases was utilized for the calculation of the transport and relaxation properties. So far kinetic theory was limited to linear molecules and has now been extended to molecules of arbitrary geometry to enable calculations on methane and water vapor. The interaction potentials, which are needed for all computations, were determined for helium, neon and methane from the supermolecular approach using quantum chemical ab initio methods. For water the interaction potentials were taken from the literature. The calculated values of the thermophysical properties for the four gases show very good agreement with the best experimental data. At very low and very high temperatures the theoretical values are more accurate than experimental data. (orig.)

  1. Orbital energies and structural non-rigidity of complex hydrides according to data on ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Boldyrev, A I; Sukhanov, L P; Charkin, O P [AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem

    1982-01-01

    In approximation by the Hartree-Fock-Routine method using several Gauss type bases ionization potentials of complex hydrides LiBeH/sub 3/, NaBeH/sub 3/, LiMgH/sub 3/, LiBH/sub 4/, NaBH/sub 4/ and LiAlH/sub 4/ have been calculated. A problem of the show of structural non-rigidity of complex molecules L(MX/sub 4/) with tetrahedral anions (MX/sub 4/)/sup -/ in photoelectron spectra is considered.

  2. Renewable energy potential in Southern Africa: conference proceedings

    International Nuclear Information System (INIS)

    1986-01-01

    This conference, held in Cape Town from 8-10 September 1986, consist of many papers discussing the renewalble energy potential in Southern Africa. The papers delivered at the conference include topics such as wind energy, ocean energy, hydroelectric resources, solar resources, wave energy, agroforestry, fuelwood, hydrogen energy and the production of energy from biomass. Several papers were delivered on solar water heating and one on nuclear vs renewable energy

  3. Renewable Energy in Reunion: Potentials and Outlook

    International Nuclear Information System (INIS)

    Baddour, Julien; Percebois, Jacques

    2011-01-01

    Renewable, environmentally friendly and evenly distributed across the globe, renewable energy (RES for Renewable Energy Resources) is an excellent means of taking up the global energy challenge, i.e. enabling developing countries in the south to make progress without harming the environment. Since it is particularly well suited to an island territory's character and local needs, RE is also an excellent tool that could enable France's overseas Departments and Territories to reduce their energy dependence, preserve their environment and ensure their sustainable development. In Reunion, RES benefit from marked political support and from a very favourable financial and institutional environment, which has allowed the Reunion region to become a national pioneer in the realm of thermal energy and photovoltaics. Nonetheless, RES are not a panacea as they are subject to a number of flaws. It is currently expensive and uncompetitive, intermittent and insufficiently powerful, and not always available to keep up with demand. This explains why RES cannot aspire to be a complete substitute for fossil fuels. The two energy systems complement one another to meet the region's total energy needs. This article also highlights the negative consequences of the support measures for RES (inflated costs and negative prices on the electricity markets) and underscores the need for a complementary energy policy in pricing electricity, as well as effecting energy savings, which must remain our priority. (authors)

  4. An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method

    International Nuclear Information System (INIS)

    Chen, Jun; Sun, Zhigang; Zhang, Dong H.

    2015-01-01

    A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface

  5. Energy conservation potential of surface modification technologies

    Energy Technology Data Exchange (ETDEWEB)

    Le, H.K.; Horne, D.M.; Silberglitt, R.S.

    1985-09-01

    This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.

  6. Potential for Geothermal Energy in Myanmar

    International Nuclear Information System (INIS)

    Khin Soe Moe

    2010-12-01

    Geothermal energy is energy obtained by tapping the heat of the earth itself from kilometers deep into the earth's crust in some places of world. It is power extracted from heat stored in the earth. It is a renewable energy source because the heat is continuously produced inside the earth. Geothermal energy originates from the heat retained within the Earth's core since the orginal formation of the planet, from radioactive decay of minerals, and from solar energy absorbed at the surface. Most high temperature geothermal heat is harvested in regions close to tectonic plate boundaries where volcanic activity rises up to the surface of the Earth. It is one of the best renewable sources of energy and is capable of maintaining its temperature. The heating cost is very low. It uses less electricity and 75 per cent more efficient than the oil furnace and 48 per cent more efficient than the gas furnace. The energy is not only used for heating a place but also for cooling down the site. It generates uniform energy and creates no sound pollution. Maintenance cost is very cheap. The life of the underground piping is more than 50 year.

  7. A VUV photoionization measurement and ab-initio calculation of the ionization energy of gas phase SiO2

    Energy Technology Data Exchange (ETDEWEB)

    Kostko, Oleg; Ahmed, Musahid; Metz, Ricardo B.

    2008-12-05

    In this work we report on the detection and vacuum-ultraviolet (VUV) photoionization of gas phase SiO2 generated in situ via laser ablation of silicon in a CO2 molecular beam. The resulting species are investigated by single photon ionization with tunable VUV synchrotron radiation and mass analyzed using reflectron mass spectrometry. Photoionization efficiency (PIE) curves are recorded for SiO and SiO2 and ionization energy estimates are revealed from such measurements. A state-to-state ionizationenergy of 12.60 (+-0.05) eV is recorded by fitting two prominent peaks in the PIE curve for the following process: 1SUM O-Si-O --> 2PRODg [O-Si-O]+. Electronic structure calculations aid in the interpretation of the photoionization process and allow for identification of the symmetric stretch of 2PRODg [O-Si-O]+ which is observed in the PIE spectrum to be 0.11 eV (890 cm-1) above the ground state of the cation and agrees with the 892 cm-1 symmetric stretch frequency calculated at the CCSD(T)/aug-cc-pVTZ level.

  8. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling

    International Nuclear Information System (INIS)

    Lucas, G.

    2006-10-01

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  9. Observation of double-well potential of NaH C 1Σ+ state: Deriving the dissociation energy of its ground state.

    Science.gov (United States)

    Chu, Chia-Ching; Huang, Hsien-Yu; Whang, Thou-Jen; Tsai, Chin-Chun

    2018-03-21

    Vibrational levels (v = 6-42) of the NaH C 1 Σ + state including the inner and outer wells and the near-dissociation region were observed by pulsed optical-optical double resonance fluorescence depletion spectroscopy. The absolute vibrational quantum number is identified by comparing the vibrational energy difference of this experiment with the ab initio calculations. The outer well with v up to 34 is analyzed using the Dunham expansion and a Rydberg-Klein-Rees (RKR) potential energy curve is constructed. A hybrid double-well potential combined with the RKR potential, the ab initio calculation, and a long-range potential is able to describe the whole NaH C 1 Σ + state including the higher vibrational levels (v = 35-42). The dissociation energy of the NaH C 1 Σ + state is determined to be D e (C) = 6595.10 ± 5 cm -1 and then the dissociation energy of the NaH ground state D e (X) = 15 807.87 ± 5 cm -1 can be derived.

  10. Energy saving potential of energy services - experimentation on the life cycle of energy conversion equipment

    International Nuclear Information System (INIS)

    Dupont, M.

    2006-12-01

    Energy efficiency services are growing in Europe but their role is still limited. In order to evaluate the potential, we focused first of all on policy, economical and environmental mechanisms that support their development. European natural gas and electricity markets, that are now almost wholly de-regulated, are analysed and compared to their historical structure. By introducing uncertainty on energy prices, this new deal translates better the real energy costs. Energy performance contracts (EPC) limit the impact of these uncertainties on the customer energy bills by guaranteeing a financial result. As a result of the modelling of these contracts, namely operation and maintenance ones, we prove that they transfer technical and financial risks from building owners to energy service companies (ESCO) making energy saving measures easier and less expensive at the same time. These contracts are relatively widespread for heating or compressed-air processes but remain marginal for air-conditioning systems. So new methods were needed to guarantee on the long terms the efficiency of air-conditioning systems demand (1) to master the process and its performances and (2) to be able to determine precisely the energy saving potential and its realisation costs. A detailed energy audit is thus necessary for which we propose a guidance. Conclusions of audits carried out prove that energy saving potential is mainly located in equipment management and control. These optimizations are not always carried out because of a lack of contractual incentive and due to the weaknesses of audit methods. Through the involvement of an independent expert, the mandatory and regular inspection of air-conditioning systems may allow to verify and guide such practices. A three-step analysis procedure has been developed in order to maximize the inspection potential and to get higher benefits from service contracts. (author)

  11. The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation

    DEFF Research Database (Denmark)

    Ruggiero, Michael T; Krynski, Marcin; Kissi, Eric Ofosu

    2017-01-01

    clear experimental and computational evidence in support of a theory that proposes that the shape and structure of the potential-energy surface (PES) is the fundamental factor underlying the glass-transition processes, regardless of the frequency that experimental methods probe. Whilst this has been....... Combined, these findings provide compelling evidence that the PES landscape, and the corresponding energy barriers, are the ultimate controlling feature behind the atomic and molecular dynamics of disordered solids, regardless of the frequency at which they occur....... proposed previously, we demonstrate, using ab initio molecular-dynamics (AIMD) simulations, that it is of critical importance to carefully consider the complete PES - both the intra-molecular and inter-molecular features - in order to fully understand the entire range of atomic-dynamical processes...

  12. Free-energy coarse-grained potential for C60

    International Nuclear Information System (INIS)

    Edmunds, D. M.; Tangney, P.; Vvedensky, D. D.; Foulkes, W. M. C.

    2015-01-01

    We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C 60 . Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures

  13. Energy potential in the food industry; Store energipotensialer i naeringsmiddelindustrien

    Energy Technology Data Exchange (ETDEWEB)

    Rosenberg, E; Risberg, T M; Mydske, H J; Helgerud, H E

    2007-07-01

    The food industry is one of the most power consuming industries (excluding the heavy industry) and has large potential for reducing the energy consumption. This report explains the most energy efficient measures and if the injunctions are followed

  14. Energy performance contracting - energy saving potential of selected energy conservation measures (ECM)

    Energy Technology Data Exchange (ETDEWEB)

    Johansson, M. (Dansk Energi Analyse A/S, Frederiksberg (Denmark)); Langkilde, G.; Olesen, Bjarne W. (Technical Univ. of Denmark, ICIEE, Kgs. Lyngby (Denmark)); Moerck, O. (Cenergia Energy Consultants, Herlev (Denmark)); Sundman, O. (DONG Energy, Copenhagen (Denmark)); Engelund Thomsen, K. (Aalborg Univ., SBi, Hoersholm (Denmark))

    2008-09-15

    This report has been developed under the research project 'Etablering af grundlag for energitjenester i Danmark' (project number: ENS-33031-0185) under the Danish research programme - EFP. The objective of this project has been to contribute to the utilisation of the large potential for energy conservations in the building sector within the public, industry and service sectors through the development of a better basis for decision making for both the Energy Service Companies (ESCOes) and the building owners. The EU directive on Energy Service Contracting points at the buildings as the area where the biggest potential market for energy services and energy efficiency improvements are. The EFP-project has two parts: (1) A Danish part and (2) participation in the international cooperation project 'Holistic Assesment Tool-Kit on Energy Efficient Retrofit Measures for Government Buildings (EnERGo)', Annex 46 under the IEA R and D program 'Energy Conservation In Buildings And Community Systems' (ECBCS). This report describes the Danish contributions to the IEA projects subtask B, which has a primary objective to develop a database of energy conservation measures (ECM) with descriptions and performance characteristics of these. (au)

  15. Energy performance contracting - energy saving potential of selected energy conservation measures (ECM)

    Energy Technology Data Exchange (ETDEWEB)

    Johansson, M [Dansk Energi Analyse A/S, Frederiksberg (Denmark); Langkilde, G; Olesen, Bjarne W [Technical Univ. of Denmark, ICIEE, Kgs. Lyngby (Denmark); Moerck, O [Cenergia Energy Consultants, Herlev (Denmark); Sundman, O [DONG Energy, Copenhagen (Denmark); Engelund Thomsen, K [Aalborg Univ., SBi, Hoersholm (Denmark)

    2008-09-15

    This report has been developed under the research project 'Etablering af grundlag for energitjenester i Danmark' (project number: ENS-33031-0185) under the Danish research programme - EFP. The objective of this project has been to contribute to the utilisation of the large potential for energy conservations in the building sector within the public, industry and service sectors through the development of a better basis for decision making for both the Energy Service Companies (ESCOes) and the building owners. The EU directive on Energy Service Contracting points at the buildings as the area where the biggest potential market for energy services and energy efficiency improvements are. The EFP-project has two parts: (1) A Danish part and (2) participation in the international cooperation project 'Holistic Assesment Tool-Kit on Energy Efficient Retrofit Measures for Government Buildings (EnERGo)', Annex 46 under the IEA R and D program 'Energy Conservation In Buildings And Community Systems' (ECBCS). This report describes the Danish contributions to the IEA projects subtask B, which has a primary objective to develop a database of energy conservation measures (ECM) with descriptions and performance characteristics of these. (au)

  16. Solar Energy: Potential Powerhouse for Jobs

    Science.gov (United States)

    McCallion, Tom

    1976-01-01

    Components of solar energy systems are described, the development of the solar industry discussed, and implications are drawn for employment opportunities in industries (which may expand into new, solar-related areas) and in the professions, from law to sales, upon the advent of solar heating. (AJ)

  17. Energy transfer in scattering by rotating potentials

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    Quantum mechanical scattering theory is studied for time-dependent. Schrödinger ... the energy transferred to a particle by collision with a rotating blade. Keywords. ..... terms of the unitary group for some time-independent generator. This will ...

  18. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

    Science.gov (United States)

    Bellucci, Michael A; Coker, David F

    2011-07-28

    We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

  19. The potential of (waste)water as energy carrier

    International Nuclear Information System (INIS)

    Frijns, Jos; Hofman, Jan; Nederlof, Maarten

    2013-01-01

    Graphical abstract: Energy input and potential output of the Dutch communal water cycle. Highlights: ► Municipal wastewater is a large carrier of chemical and thermal energy. ► The recovery of chemical energy from wastewater can be maximised by digestion. ► The potential of thermal energy recovery from wastewater is huge. ► Underground thermal energy storage is a rapidly developing renewable energy source. - Abstract: Next to energy efficiency improvements in the water sector, there is a need for new concepts in which water is viewed as a carrier of energy. Municipal wastewater is a potential source of chemical energy, i.e. organic carbon that can be recovered as biogas in sludge digestion. The recovery of chemical energy can be maximised by up-concentration of organic carbon and maximised sludge digestion or by source separation and anaerobic treatment. Even more so, domestic wastewater is a source of thermal energy. Through warm water conservation and heat recovery, for example with shower heat exchangers, substantial amounts of energy can be saved and recovered from the water cycle. Water can also be an important renewable energy source, i.e. as underground thermal energy storage. These systems are developing rapidly in the Netherlands and their energy potential is large.

  20. 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.

  1. 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.

  2. Realizing the potential of nuclear energy

    International Nuclear Information System (INIS)

    Walske, C.

    1982-01-01

    The future of nuclear power, just as the future of America, can be viewed with optimism. There is hope in America's record of overcoming obstacles, but growth is essential for that hope to be realized. Despite the downturn in energy demand made possible by conservation, we will need a 35% growth in total energy for new workers and production. Electricity generated by nuclear or coal can make US production more cost-competitive, and it can power mass-transit systems, electric heat pumps, and communications and information systems. Changes in electricity and gross national product (GNP) have been more closely in step since 1973 than have total energy and GNP. The nuclear power units now under construction will add 80,000 megawatts to the 56,000 now on line. It is important to note that, while utilities are cancelling plans for nuclear plants, they aren't ordering new coal plants, which shows the impact of the high cost of money. Interest rates must come down and public-relations efforts to sell electricity must improve to change the situation. Although capital shortages are real, waste disposal is a problem of perception that was politically induced because the government failed to provide a demonstration of safety as the French are doing. Streamlined regulatory and insurance procedures can help to justify optimism in the nuclear option. 4 figures

  3. Energy Savings Potential and Research & Development Opportunities for Commercial Refrigeration

    Energy Technology Data Exchange (ETDEWEB)

    none,

    2009-09-01

    This study documents the energy consumption of commercial refrigeration equipment (CRE) in the U.S. and evaluated the energy savings potential of various technologies and energy efficiency measures that could be applied to such equipment. The study provided an overview of CRE applications, assessed the energy-savings potential of CRE in the U.S., outline key barriers to adoption of energy-savings technologies, and recommended opportunities for advanced energy saving technology research. The study was modeled after an earlier 1996 report by Arthur D. Little, Inc., and updated key information, examined more equipment types, and outlined long-term research and development opportunities.

  4. Renewable energy resources in Pakistan: status, potential and information systems

    International Nuclear Information System (INIS)

    Khan, A.M.

    1991-01-01

    This paper provides some details regarding the characteristic properties, potential and assessment of renewable energy compared with other forms of energy sources. It gives status of renewable energy sources in Pakistan. It also lights about the agencies providing technical information regarding renewable energy in Pakistan as well as suggestions and recommendations for the development of these resources, and over view the present status of renewable energy sources. (author)

  5. World status of geothermal energy use: past and potential

    International Nuclear Information System (INIS)

    Lund, John

    2000-01-01

    The past and potential development of geothermal energy is reviewed, and the use of geothermal energy for power generation and direct heat utilisation is examined. The energy savings that geothermal energy provides in terms of fuel oil and carbon savings are discussed. Worldwide development of geothermal electric power (1940-2000) and direct heat utilisation (1960 to 2000), regional geothermal use in 2000, the national geothermal contributions of geothermal energy, and the installed geothermal electric generating capacities in 2000 are tabulated

  6. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2008-12-01

    A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

  7. Potential energy curve of Be2 in its ground electronic state

    Czech Academy of Sciences Publication Activity Database

    Špirko, Vladimír

    2006-01-01

    Roč. 235, č. 2 (2006), s. 268-270 ISSN 0022-2852 R&D Projects: GA AV ČR(CZ) IAA400550511 Institutional research plan: CEZ:AV0Z40550506 Keywords : ground electronic state of Be2 * MR-CI ab initio potentials * reduced potential curves Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.260, year: 2006

  8. Zeta-function approach to Casimir energy with singular potentials

    International Nuclear Information System (INIS)

    Khusnutdinov, Nail R.

    2006-01-01

    In the framework of zeta-function approach the Casimir energy for three simple model system: single delta potential, step function potential and three delta potentials are analyzed. It is shown that the energy contains contributions which are peculiar to the potentials. It is suggested to renormalize the energy using the condition that the energy of infinitely separated potentials is zero which corresponds to subtraction all terms of asymptotic expansion of zeta-function. The energy obtained in this way obeys all physically reasonable conditions. It is finite in the Dirichlet limit, and it may be attractive or repulsive depending on the strength of potential. The effective action is calculated, and it is shown that the surface contribution appears. The renormalization of the effective action is discussed

  9. Bandwidth Study on Energy Use and Potential Energy Savings Opportunities in U.S. Petroleum Refining

    Energy Technology Data Exchange (ETDEWEB)

    Sabine Brueske, Caroline Kramer, Aaron Fisher

    2015-06-01

    Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. petroleum refining. The study relies on multiple sources to estimate the energy used in nine individual process areas, representing 68% of sector-wide energy consumption. Energy savings opportunities for individual processes are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

  10. Bandwidth Study on Energy Use and Potential Energy Saving Opportunities in U.S. Chemical Manufacturing

    Energy Technology Data Exchange (ETDEWEB)

    Sabine Brueske, Caroline Kramer, Aaron Fisher

    2015-06-01

    Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. chemical manufacturing. The study relies on multiple sources to estimate the energy used in the production of 74 individual chemicals, representing 57% of sector-wide energy consumption. Energy savings opportunities for individual chemicals and for 15 subsectors of chemicals manufacturing are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

  11. The potential of new renewable energy sources in Switzerland

    International Nuclear Information System (INIS)

    Dietrich, P.; Kaiser, T.; Wokaun, A.

    2010-01-01

    This article presents and discusses the results of an evaluation made by the so-called 'Swiss Energy Trialogue' ETS on the potential offered by new renewable energy sources in Switzerland. The evaluation forecasts an important contribution to Swiss energy supply by renewable energy sources by the year 2050. The authors are of the opinion that, in spite of a considerable increase in the offers of renewable energy and the full use of energy saving potential, a discrepancy will exist between estimates of energy needs and the actual energy available from renewable resources if large-scale power generation facilities are not built. Activities proposed by the Swiss government are discussed and analysed. In particular, possible contributions to be made by renewable energy sources are examined. Suggestions made by ETS concerning possible courses of action are discussed

  12. An assessement of global energy resource economic potentials

    International Nuclear Information System (INIS)

    Mercure, Jean-François; Salas, Pablo

    2012-01-01

    This paper presents an assessment of global economic energy potentials for all major natural energy resources. This work is based on both an extensive literature review and calculations using natural resource assessment data. Economic potentials are presented in the form of cost-supply curves, in terms of energy flows for renewable energy sources, or fixed amounts for fossil and nuclear resources, with strong emphasis on uncertainty, using a consistent methodology that allow direct comparisons to be made. In order to interpolate through available resource assessment data and associated uncertainty, a theoretical framework and a computational methodology are given based on statistical properties of different types of resources, justified empirically by the data, and used throughout. This work aims to provide a global database for natural energy resources ready to integrate into models of energy systems, enabling to introduce at the same time uncertainty over natural resource assessments. The supplementary material provides theoretical details and tables of data and parameters that enable this extensive database to be adapted to a variety of energy systems modelling frameworks. -- Highlights: ► Global energy potentials for all major energy resources are reported. ► Theory and methodology for calculating economic energy potentials is given. ► An uncertainty analysis for all energy economic potentials is carried out.

  13. Potential energy landscapes of elemental and heterogeneous chalcogen clusters

    International Nuclear Information System (INIS)

    Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra; Varshneya, Arun K.

    2006-01-01

    We describe the potential energy landscapes of elemental S 8 , Se 8 , and Te 8 clusters using disconnectivity graphs. Inherent structures include both ring and chain configurations, with rings especially dominant in Se 8 . We also map the potential energy landscapes of heterogeneous Se n (S,Te) 8-n clusters, which offer insights into the structure of heterogeneous chalcogen glasses

  14. Research on potential user identification model for electric energy substitution

    Science.gov (United States)

    Xia, Huaijian; Chen, Meiling; Lin, Haiying; Yang, Shuo; Miao, Bo; Zhu, Xinzhi

    2018-01-01

    The implementation of energy substitution plays an important role in promoting the development of energy conservation and emission reduction in china. Energy service management platform of alternative energy users based on the data in the enterprise production value, product output, coal and other energy consumption as a potential evaluation index, using principal component analysis model to simplify the formation of characteristic index, comprehensive index contains the original variables, and using fuzzy clustering model for the same industry user’s flexible classification. The comprehensive index number and user clustering classification based on constructed particle optimization neural network classification model based on the user, user can replace electric potential prediction. The results of an example show that the model can effectively predict the potential of users’ energy potential.

  15. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

    NARCIS (Netherlands)

    de Jong, G.T.; Sola, M.; Visscher, L.; Bickelhaupt, F.M.

    2004-01-01

    To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory,

  16. Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

    OpenAIRE

    Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele

    2003-01-01

    The possibility of observing chemical reactions in ab initio molecular dynamics runs is severely hindered by the short simulation time accessible. We propose a new method for accelerating the reaction process, based on the ideas of the extended Lagrangian and coarse-grained non-Markovian metady- namics. We demonstrate that by this method it is possible to simulate reactions involving complex atomic rearrangements and very large energy barriers in runs of a few picoseconds.

  17. The radial shapes of intermediate energy microscopic optical potentials

    International Nuclear Information System (INIS)

    Shen Qingbiao; Wang Chang; Tian Ye; Zhuo Yizhong

    1984-01-01

    The radial shapes of intermediate energy proton microscopic optical potentials of 40 Ca are calculated with nuclear matter approach by Skyrme interactions. The calculated results show that the real central potential in central region of nucleus changes from attractive to repulsive when the energy of incident nucleon is above 150 MeV and appears apparently a 'wine-bottle-bottom' shape in the transition energy region (from 150 MeV to 300 MeV). This tendency is consistent with empirical optical potential obtained through fitting experiments and microscopic optical potential calculated with relativistic mean field theory as well as with the BHF theory. The calculated imaginary part of the microscopic optical potential changes from the dominant surface absorption into the volume absorption and its absolute value become larger as energy increases. The effects of Skyrme force parameters to the radial shape of the calculated microscopic optical potential are analysed in detail

  18. Estimating the energy saving potential of telecom operators in China

    International Nuclear Information System (INIS)

    Yang, Tian-Jian; Zhang, Yue-Jun; Huang, Jin; Peng, Ruo-Hong

    2013-01-01

    A set of models are employed to estimate the potential of total energy saved of productions and segmented energy saving for telecom operators in China. During the estimation, the total energy saving is divided into that by technology and management, which are derived from technical reform and progress, and management control measures and even marketing respectively, and the estimating methodologies for energy saving potential of each segment are elaborated. Empirical results from China Mobile indicate that, first, the technical advance in communications technology accounts for the largest proportion (70%–80%) of the total energy saved of productions in telecom sector of China. Second, technical reform brings about 20%–30% of the total energy saving. Third, the proportions of energy saving brought by marketing and control measures appear relatively smaller, just less than 3%. Therefore, China's telecom operators should seize the opportunity of the revolution of communications network techniques in recent years to create an advanced network with lower energy consumption

  19. Ab initio Hartree-Fock study on surface desorption process in tritium release

    International Nuclear Information System (INIS)

    Taniguchi, M.; Tanaka, S.

    1998-01-01

    Dissociative adsorption of hydrogen on Li 2 O (110) surface has been investigated with ab initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and surface potential energy for H 2 dissociative adsorption were evaluated by calculating the total energy of the system. The calculated results on adsorption heat indicated that H 2 adsorption is endothermic. However, when an oxygen vacancy exists adjacent to the adsorption site, the heat of adsorption became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (orig.)

  20. Future bio-energy potential under various natural constraints

    International Nuclear Information System (INIS)

    Vuuren, Detlef P. van; Vliet, Jasper van; Stehfest, Elke

    2009-01-01

    Potentials for bio-energy have been estimated earlier on the basis of estimates of potentially available land, excluding certain types of land use or land cover (land required for food production and forests). In this paper, we explore how such estimates may be influenced by other factors such as land degradation, water scarcity and biodiversity concerns. Our analysis indicates that of the original bio-energy potential estimate of 150, 80 EJ occurs in areas classified as from mild to severe land degradation, water stress, or with high biodiversity value. Yield estimates were also found to have a significant impact on potential estimates. A further 12.5% increase in global yields would lead to an increase in bio-energy potential of about 50%. Changes in bio-energy potential are shown to have a direct impact on bio-energy use in the energy model TIMER, although the relevant factor is the bio-energy potential at different cost levels and not the overall potential.

  1. Potential for energy-conserving capital equipment in UK industries

    Energy Technology Data Exchange (ETDEWEB)

    Fawkes, S D

    1986-01-01

    A summary is given of recent research into the potential for energy-conserving capital equipment in UK industries. The research had significant findings regarding the feasibility of achieving low-energy scenarios. It also stressed the importance of site specific factors in inhibiting incremental technical change such as that common in energy-conservation investments, developed a soft systems model of energy-management activities and investigated current progress and management styles in the brewing, malting, distilling and dairy sectors.

  2. Energy efficiency improvement potentials for the cement industry in Ethiopia

    International Nuclear Information System (INIS)

    Tesema, Gudise; Worrell, Ernst

    2015-01-01

    The cement sector is one of the fast growing economic sectors in Ethiopia. In 2010, it consumed 7 PJ of primary energy. We evaluate the potential for energy savings and CO_2 emission reductions. We start by benchmarking the energy performance of 8 operating plants in 2010, and 12 plants under construction. The benchmarking shows that the energy intensity of local cement facilities is high, when compared to the international best practice, indicating a significant potential for energy efficiency improvement. The average electricity intensity and fuel intensity of the operating plants is 34% and 36% higher. For plants under construction, electricity use is 36% and fuel use 27% higher. We identified 26 energy efficiency measures. By constructing energy conservation supply curves, the energy-efficiency improvement potential is assessed. For the 8 operating plants in 2010, the cost-effective energy savings equal 11 GWh electricity and 1.2 PJ fuel, resulting in 0.1 Mt CO_2 emissions reduction. For the 20 cement plants expected to be in operation by 2020, the cost-effective energy saving potentials is 159 GWh for electricity and 7.2 PJ for fuel, reducing CO_2 emissions by about 0.6 Mt. We discuss key barriers and recommendations to realize energy savings. - Highlights: • The cement sector in Ethiopia is growing rapidly, using mainly imported fuels. • Benchmarking demonstrates a significant potential for energy efficiency improvement. • A large part of the energy efficiency potential can be achieved cost-effectively. • Ethiopia should ban the construction of obsolete vertical shaft kilns.

  3. An ab initio study of potential energy surfaces of CH 3COCN dissociation on the low-lying states

    Science.gov (United States)

    Ding, Wan-Jian; Fang, Wei-Hai; Liu, Ruo-Zhuang

    2002-01-01

    The C-CH 3 and C-CN bond dissociations of CH 3COCN on S 1 and T 1 surfaces are studied at the CAS(8,7)/cc-pVDZ level. The results show that the intersystem crossing from S 1 to T 1 is a favorable pathway of S 1 deactivation. Once on the T 1 surface, the system can dissociate adiabatically to CH3 ( X˜)+ OCCN ( X˜) or CN ( X˜)+ CH3CO ( X˜) , but the former has some preference over the latter. This mechanism is consistent with Cheng's presumption deduced from the experimental facts and theoretical considerations. A comparison with other asymmetrically substituted carbonyl compounds suggests that the selectivity of the α-bond cleavage is mainly dependent on the mechanism of dissociation.

  4. Innovative Basis of Research of Energy-Efficient Potential and Effectiveness of Renewable Energy Sources

    OpenAIRE

    Hasanov Seymur Latif oglu; Hasanov Elnur Latif oglu

    2018-01-01

    In recent years, countries of the world have been trying to attract new energy sources (wind, sun, biogas, waves, drainage, non-conventional energy sources such as hydroelectric power of small rivers) in their fuel-energy balance. Azerbaijan has renewable natural resources, favorable for its energy-efficient potential, according to the amount of sunny and windy days. In this article was given total information about renewable energy potential of Azerbaijan Republic. In this article we use inf...

  5. A snapshot of geothermal energy potential and utilization in Turkey

    International Nuclear Information System (INIS)

    Erdogdu, Erkan

    2009-01-01

    Turkey is one of the countries with significant potential in geothermal energy. It is estimated that if Turkey utilizes all of her geothermal potential, she can meet 14% of her total energy need (heat and electricity) from geothermal sources. Therefore, today geothermal energy is an attractive option in Turkey to replace fossil fuels. Besides, increase in negative effects of fossil fuels on the environment has forced many countries, including Turkey, to use renewable energy sources. Also, Turkey is an energy importing country; more than two-thirds of her energy requirement is supplied by imports. In this context, geothermal energy appears to be one of the most efficient and effective solutions for sustainable energy development and environmental pollution prevention in Turkey. Since geothermal energy will be used more and more in the future, its current potential, usage, and assessment in Turkey is the focus of the present study. The paper not only presents a review of the potential and utilization of the geothermal energy in Turkey but also provides some guidelines for policy makers. (author)

  6. Assessing the Potential for Renewable Energy on Public Lands

    Energy Technology Data Exchange (ETDEWEB)

    2003-02-01

    This report represents an initial activity of the Bureau of Land Managements (BLM) proposed National Energy Policy Implementation Plan: identify and evaluate renewable energy resources on federal lands and any limitations on accessing them. Ultimately, BLM will prioritize land-use planning activities to increase industrys development of renewable energy resources. These resources include solar, biomass, geothermal, water, and wind energy. To accomplish this, BLM and the Department of Energys National Renewable Energy Laboratory (NREL) established a partnership to conduct an assessment of renewable energy resources on BLM lands in the western United States. The objective of this collaboration was to identify BLM planning units in the western states with the highest potential for private-sector development of renewable resources. The assessment resulted in the following findings: (1) 63 BLM planning units in nine western states have high potential for one or more renewable energy technologies; and (2) 20 BLM planning units in seven western states have high potential for power production from three or more renewable energy sources. This assessment report provides BLM with information needed to prioritize land-use planning activities on the basis of potential for the development of energy from renewable resources.

  7. Modelling piezoelectric energy harvesting potential in an educational building

    International Nuclear Information System (INIS)

    Li, Xiaofeng; Strezov, Vladimir

    2014-01-01

    Highlights: • Energy harvesting potential of commercialized piezoelectric tiles is analyzed. • The parameters which will affect the energy harvesting efficiency are determined. • The potential could cover 0.5% of the total energy usage of the library building. • A simplified evaluation indicator is proposed to test the considered paving area. - Abstract: In this paper, potential application of a commercial piezoelectric energy harvester in a central hub building at Macquarie University in Sydney, Australia is examined and discussed. Optimization of the piezoelectric tile deployment is presented according to the frequency of pedestrian mobility and a model is developed where 3.1% of the total floor area with the highest pedestrian mobility is paved with piezoelectric tiles. The modelling results indicate that the total annual energy harvesting potential for the proposed optimized tile pavement model is estimated at 1.1 MW h/year. This potential energy generation may be further increased to 9.9 MW h/year with a possible improvement in piezoelectric energy conversion efficiency integrated into the system. This energy harvesting potential would be sufficient to meet close to 0.5% of the annual energy needs of the building. The study confirms that locating high traffic areas is critical for optimization of the energy harvesting efficiency, as well as the orientation of the tile pavement significantly affects the total amount of the harvested energy. A Density Flow evaluation is recommended in this study to qualitatively evaluate the piezoelectric power harvesting potential of the considered area based on the number of pedestrian crossings per unit time

  8. The potential of solar energy in the Netherlands

    International Nuclear Information System (INIS)

    Sinke, W.C.; De Geus, A.C.

    1993-01-01

    Solar energy in the Netherlands is not yet a well-known phenomenon. Still, the potential of solar energy to save or generate energy is large. Several forms of solar energy, as well as its possibilities and limitations, are introduced in this article. Attention is paid to active and passive thermal solar energy, and photovoltaic solar energy. Also the involvement of different parties in introducing solar energy is discussed. The next 10-20 years will be characterized by large-scale practical experiments and market introduction. The application of solar energy should be taken into account when planning urban areas. It is expected that ongoing developments in all fields of solar energy will result in a considerable improvement of the price/performance ratio and many new possibilities. 4 figs., 4 ills., 14 refs

  9. Anharmonic rovibrational calculations of singlet cyclic C{sub 4} using a new ab initio potential and a quartic force field

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiaohong; Bowman, Joel M., E-mail: jmbowma@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States); Huang, Xinchuan [SETI Institute, 189 Bernardo Ave, Suite 100, Mountain View, California 94043 (United States); Lee, Timothy J., E-mail: Timothy.J.Lee@nasa.gov [MS 245-1, NASA Ames Research Center, Mofffett Field, California 94035 (United States)

    2013-12-14

    We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C{sub 4}. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm{sup −1} between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C{sub 4} combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of {sup 12}C{sub 4} and two C{sub 2v}-symmetry, single {sup 13}C-substituted isotopologues are presented, which may help identification of cyclic C{sub 4} in future experimental analyses or astronomical observations.

  10. Potential energy surfaces for nucleon exchanging in dinuclear systems

    International Nuclear Information System (INIS)

    Li Jianfeng; Xu Hushan; Li Wenfei; Zuo Wei; Li Junqing; Wang Nan; Zhao Enguang

    2003-01-01

    The experimental measurements have provided the evidence that the suppression of fusion cross-section caused by quasi-fission is very important for the synthesis of super-heavy nuclei by heavy ion collisions. The potential energy surface due to the nucleon transfer in the collision process is the driven potential, which governs the nucleon transfer, so that governs the competition between the fusion and quasi-fission. The dinuclear system potential energy surface also gives the information about the optimum projectile-target combination, as well as the optimum excitation energy for the synthesis of super-heavy nuclei by heavy ion collisions

  11. Cold collisions of SH- with He: Potential energy surface and rate coefficients

    Science.gov (United States)

    Bop, C. T.; Trabelsi, T.; Hammami, K.; Mogren Al Mogren, M.; Lique, F.; Hochlaf, M.

    2017-09-01

    Collisional energy transfer under cold conditions is of great importance from the fundamental and applicative point of view. Here, we investigate low temperature collisions of the SH- anion with He. We have generated a three-dimensional potential energy surface (PES) for the SH-(X1Σ+)-He(1S) van der Waals complex. The ab initio multi-dimensional interaction PES was computed using the explicitly correlated coupled cluster approach with simple, double, and perturbative triple excitation in conjunction with the augmented-correlation consistent-polarized valence triple zeta Gaussian basis set. The PES presents two minima located at linear geometries. Then, the PES was averaged over the ground vibrational wave function of the SH- molecule and the resulting two-dimensional PES was incorporated into exact quantum mechanical close coupling calculations to study the collisional excitation of SH- by He. We have computed inelastic cross sections among the 11 first rotational levels of SH- for energies up to 2500 cm-1. (De-)excitation rate coefficients were deduced for temperatures ranging from 1 to 300 K by thermally averaging the cross sections. We also performed calculations using the new PES for a fixed internuclear SH- distance. Both sets of results were found to be in reasonable agreement despite differences existing at low temperatures confirming that accurate predictions require the consideration of all internal degrees of freedom in the case of molecular hydrides. The rate coefficients presented here may be useful in interpreting future experimental work on the SH- negative ion colliding with He as those recently done for the OH--He collisional system as well as for possible astrophysical applications in case SH- would be detected in the interstellar medium.

  12. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  13. San Jose, California: Evaluating Local Solar Energy Generation Potential (City Energy: From Data to Decisions)

    Energy Technology Data Exchange (ETDEWEB)

    Office of Strategic Programs, Strategic Priorities and Impact Analysis Team

    2017-09-29

    This fact sheet "San Jose, California: Evaluating Local Solar Energy Generation Potential" explains how the City of San Jose used data from the U.S. Department of Energy's Cities Leading through Energy Analysis and Planning (Cities-LEAP) and the State and Local Energy Data (SLED) programs to inform its city energy planning. It is one of ten fact sheets in the "City Energy: From Data to Decisions" series.

  14. Theoretical potential and utilization of renewable energy in Afghanistan

    Directory of Open Access Journals (Sweden)

    Gul Ahmad Ludin

    2016-12-01

    Full Text Available Nowadays, renewable energy is gaining more attention than other resources for electricity generation in the world. For Afghanistan that has limited domestic production of electric power and is more dependent on the unstable imported power from neighboring countries which pave the way to raise the cost of energy and increased different technical and economic problems. The employment of renewable energy would not only contribute to the independence of energy supply but also can achieve the socio-economic benefits for the country which is trying to rebuild its energy sector with a focus on sustainable energy for its population. From a theoretical point of view, there is a considerable potential of renewable energies such as solar energy, wind power, hydropower, biomass and geothermal energy available in the country. However, despite the presence of widespread non-agricultural and non-residential lands, these resources have not been deployed efficiently. This paper assesses the theoretical potential of the aforementioned types of renewable energies in the country. The study indicates that deployment of renewable energies can not only supplement the power demand but also will create other opportunities and will enable a sustainable energy base in Afghanistan.

  15. Five-membered rings as diazo components in optical data storage devices: An ab initio investigation of the lowest singlet excitation energies

    DEFF Research Database (Denmark)

    Åstrand, P.-O.; Sommer-Larsen, P.; Hvilsted, Søren

    2000-01-01

    been investigated as diazo components for a potential use in optical das storage materials. It is found that the diazo compounds with two heterocyclic five-membered rings have pi --> pi* excitation energies corresponding to laser wavelengths in the region 450-500 nm whereas one five-membered ring...... and a phenyl group as diazo components results in wavelengths in the region 400-335 nm. (C) 2000 Published by Elsevier Science B.V....

  16. Potential of Tidal Plants and Offshore Energy Storage in India

    International Nuclear Information System (INIS)

    Lemperiere, F.

    2008-01-01

    After a discussion of the future needs of electric power in India, the author discusses the perspectives offered by different possible sources of electric energy in this country: coal, hydro, nuclear, wind, solar. These two last ones seem very promising. In order to solve the intermittency problem raised by wind and solar energy, the author discusses and assesses the needs, potentials and costs of energy storage. Then, he evokes the opportunities and possible sites for the development of tidal energy, proposes a schedule of investments for energy

  17. US land use and energy policy: assessing potential conflicts

    Energy Technology Data Exchange (ETDEWEB)

    Dowall, D E

    1980-03-01

    The author identifies areas of potential conflict between land-use planning and energy policy. Conflicts center on the rate and intensity of land use, location of land-using activities, and the diversity and interaction of these activities. A range of regulations affecting land use and energy planning are presented and areas of policy choice are indicated. Three energy programs (decentralized technologies, energy-conserving land-use planning, and energy facility siting) are used to illustrate land-use-planning issues. The policy research needed for conflict resolution is also outlined. 36 references.

  18. The potential of renewable sources of energy in Austria

    International Nuclear Information System (INIS)

    Faninger, G.

    1991-11-01

    Besides hydropower and biomass, solar energy and biomass are candidates for renewable sources of energy. The demand for biomass, solar energy and ambient heat has been rising in all spheres: from 6.8% in 1983 to about 10% in 1990. The development of the market for solar and heat pump systems is continuing its positive tendency. It is expected, that solar as well as heat pump technologies could provide substantial contribution to the energy supply in Austria. The technical usable potential of renewable sources of energy in Austria is analysed. (author)

  19. Renewable energy potential from biomass residues in Egypt

    Energy Technology Data Exchange (ETDEWEB)

    Said, N.; Zamorano, M. [Civil Engineering Dept., Univ. of Granada, Campus de Fuentenueva, Granada (Spain); El-Shatoury, S.A. [Botany Dept., Faculty of Sciences, Suez Canal Univ., Ismailia (Egypt)

    2012-11-01

    Egypt has been one of the developing countries following successful programs for the development of renewable energy resources, with special emphasis on solar, wind and biomass. Utilization of biomass as a source of energy is important from energetic as well as environmental viewpoint. Furthermore, Egypt produces millions of biomass waste every year causing pollution and health problems. So, the incorporation of biomass with other renewable energy will increase the impact of solving energy and environmental problem. There is a good potential for the utilization of biomass energy resources in Egypt. Four main types of biomass energy sources are included in this study: agricultural residues, municipal solid wastes, animal wastes and sewage sludge. Analysis of the potential biomass resource quantity and its theoretical energy content has been computed according to literature review. The agriculture crop residue represents the main source of biomass waste with a high considerable amount of the theoretical potential energy in Egypt. Rice straw is considered one of the most important of such residue due to its high amount and its produced energy through different conversion techniques represent a suitable candidate for crop energy production in Egypt.

  20. Potential contribution of biomass to the sustainable energy development

    International Nuclear Information System (INIS)

    Demirbas, M. Fatih; Balat, Mustafa; Balat, Havva

    2009-01-01

    Biomass is a renewable energy source and its importance will increase as national energy policy and strategy focuses more heavily on renewable sources and conservation. Biomass is considered the renewable energy source with the highest potential to contribute to the energy needs of modern society for both the industrialized and developing countries worldwide. The most important biomass energy sources are wood and wood wastes, agricultural crops and their waste byproducts, municipal solid waste, animal wastes, waste from food processing, and aquatic plants and algae. Biomass is one potential source of renewable energy and the conversion of plant material into a suitable form of energy, usually electricity or as a fuel for an internal combustion engine, can be achieved using a number of different routes, each with specific pros and cons. Currently, much research has been focused on sustainable and environmental friendly energy from biomass to replace conventional fossil fuels. The main objective of the present study is to investigate global potential and use of biomass energy and its contribution to the sustainable energy development by presenting its historical development.

  1. Charge-transfer energy in the water-hydrogen molecular aggregate revealed by molecular-beam scattering experiments, charge displacement analysis, and ab initio calculations.

    Science.gov (United States)

    Belpassi, Leonardo; Reca, Michael L; Tarantelli, Francesco; Roncaratti, Luiz F; Pirani, Fernando; Cappelletti, David; Faure, Alexandre; Scribano, Yohann

    2010-09-22

    Integral cross-section measurements for the system water-H(2) in molecular-beam scattering experiments are reported. Their analysis demonstrates that the average attractive component of the water-H(2) intermolecular potential in the well region is about 30% stronger than dispersion and induction forces would imply. An extensive and detailed theoretical analysis of the electron charge displacement accompanying the interaction, over several crucial sections of the potential energy surface (PES), shows that water-H(2) interaction is accompanied by charge transfer (CT) and that the observed stabilization energy correlates quantitatively with CT magnitude at all distances. Based on the experimentally determined potential and the calculated CT, a general theoretical model is devised which reproduces very accurately PES sections obtained at the CCSD(T) level with large basis sets. The energy stabilization associated with CT is calculated to be 2.5 eV per electron transferred. Thus, CT is shown to be a significant, strongly stereospecific component of the interaction, with water functioning as electron donor or acceptor in different orientations. The general relevance of these findings for water's chemistry is discussed.

  2. Defining The Energy Saving Potential of Architectural Design

    DEFF Research Database (Denmark)

    Naboni, Emanuele; Malcangi, Antonio; Zhang, Yi

    2015-01-01

    Designers, in response to codes or voluntary " green building " programs, are increasingly concerned with building energy demand reduction, but they are not fully aware of the energy saving potential of architectural design. According to literature, building form, construction and material choices...... on sustainable design: " Design With Climate " by Olgyay (1963), which discussed strategies for climate-adapted architecture, and Lechner´s " Heating, Cooling and Lighting " (1991), on how to reduce building energy needs by as much as 60 – 80 percent with proper architectural design decisions. Both books used...... behaviour. The research shows the best solution for each of the climates and compares them with Olgyay´s findings. Finally, for each climate the energy saving potential is defined and then compared to Lechner's conclusions. Defining The Energy Saving Potential of Architectural Design (PDF Download Available...

  3. Potential environmental effects of the leading edge hydrokinetic energy technology.

    Science.gov (United States)

    2017-05-01

    The Volpe Center evaluated potential environmental challenges and benefits of the ARPA-E funded research project, Marine Hydrokinetic Energy Harvesting Using Cyber-Physical Systems, led by Brown University. The Leading Edge research team develo...

  4. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling; Etude theorique a l'echelle nanometrique du carbure de silicium sous irradiation: modelisation classique et ab initio

    Energy Technology Data Exchange (ETDEWEB)

    Lucas, G

    2006-10-15

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  5. Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

    Science.gov (United States)

    Reddy, M Rami; Erion, Mark D

    2009-12-01

    Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

  6. Exploring the transition potential of renewable energy communities

    NARCIS (Netherlands)

    Doci, G.; Vasileiadou, E.

    Renewable energy communities are grassroots initiatives that invest in ‘clean energy’ in order to meet consumption needs and environmental goals and thereby – often unwittingly – conduce to the spread of renewables. Our aim in the present study is to explore the potential of renewable energy

  7. 7Li breakup polarization potential at near barrier energies

    International Nuclear Information System (INIS)

    Lubian, J. . E-mail lubian@if.uff.br; Correa, T.; Paes, B.; Figueira, J.M.; Abriola, D.; Fernandez Niello, J.O.; Arazi, A.; Capurro, O.A.; de Barbara, E.; Marti, G.V.; Martinez Heinmann, D.; Negri, A.E.; Pacheco, A.J.; Padron, I.; Gomes, P.R.S.

    2007-01-01

    Inelastic and one neutron transfer cross sections at energies around the Coulomb barrier were used to derive dynamic polarization potential (DPP) for the 7 Li + 27 Al system. The DPP due to breakup, obtained in a simple way, indicates that its real part is repulsive at near barrier energies

  8. Li breakup polarization potential at near barrier energies

    International Nuclear Information System (INIS)

    Lubian, F. J.; Correa, T.; Gomes, P.R.S.; Paes, B; Figueira, J. M.; Abriola, D.; Fernandez, J. O.; Capurro, O. A.; Marti, G.V.; Martinez, D.; Heimann; Negri, A.; Pacheco, A. J.; Padron, I.

    2007-01-01

    Inelastic and one neutron transfer cross sections at energies around the Coulomb barrier were used to derive dynamic polarization potential (DPP) for the 7 Li + 27 Al system. The DPP due to breakup, obtained in a simple way, indicates that its real part is repulsive at nearbarrier energies. (Author)

  9. Valorization of potentials of wind energy in Montenegro

    Directory of Open Access Journals (Sweden)

    Vujadinović Radoje V.

    2017-01-01

    Full Text Available Investments in energy sector are usually long term processes both in construction and exploitation phase, and therefore require many conditions to be satisfied, mostly from legislative and technical sector. While the legislative can change in accordance with economy activities in the country, technical data (on-site measurements which are the main base for energy facility design, need to be reliable as much as possible. Wind energy has a significant global potential which exceeds the world’s electrical energy consumptions. This paper presents the estimation of wind energy potentials in Montenegro, based on all previous available studies in this field. The wind energy potential in Montenegro is based on a combination of 3-D numerical simulations of wind fields on the entire territory, and comprehensive on-site measurements. The preliminary studies show that there is a potential of areas with high and mean values of a capacity factor about 400 MW, and annual production of 900 GWh of electric energy. The share of wind parks in the total installed power in Montenegro is planned to be about 8%, while an adequate ratio of wind parks in an annual production from renewable sources (large hydro power plants are included here is estimated to be 11.4%. The paper presents the current state of art in the field of building of wind parks in Montenegro. A particular attention was paid to the legislation framework and strategic documents in the energy area in Montenegro.

  10. Geospatial Analysis of Renewable Energy Technical Potential on Tribal Lands

    Energy Technology Data Exchange (ETDEWEB)

    Doris, E.; Lopez, A.; Beckley, D.

    2013-02-01

    This technical report uses an established geospatial methodology to estimate the technical potential for renewable energy on tribal lands for the purpose of allowing Tribes to prioritize the development of renewable energy resources either for community scale on-tribal land use or for revenue generating electricity sales.

  11. Potential Effects of Domestic Energy on the Health of Women ...

    African Journals Online (AJOL)

    Objective: To highlight the various potential health problems women and others exposed to gases/substances emitted from domestic sources of energy are at risk of. A review of the literature on the health problems associated with use of various forms of energy fuels was done. Review: Not much literature has emanated ...

  12. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    International Nuclear Information System (INIS)

    Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo

    2015-01-01

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems

  13. Ab initio full-potential study of mechanical properties and magnetic phase stability of californium monopnictides (CfN and CfP)

    Energy Technology Data Exchange (ETDEWEB)

    Amari, S., E-mail: siham_amari@yahoo.fr [Faculté des Sciences de la Nature et de la Vie, Université Hassiba Benbouali, Chlef, 02000 (Algeria); Bouhafs, B. [Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbés, Sidi Bel-Abbés, 22000 (Algeria)

    2016-09-15

    Based on the first-principles methods, the structural, elastic, electronic, properties and magnetic ordering of californium monopnictides CfX (X = P) have been studied using the full-potential augmented plane wave plus local orbitals (FP-L/APW + lo) method within the framework of density functional theory (DFT). The electronic exchange correlation energy is described by generalized gradient approximation GGA and GGA+U (U is the Hubbard correction). The GGA+U method is applied to the rare-earth 5f states. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. In order to gain further information, we have calculated Young’s modulus, shear modulus, anisotropy factor and Kleinman parameter by the aid of the calculated elastic constants. The results mainly show that californium monopnictides CfX (X = P) have an antiferromagnetic spin ordering. Density of states (DOS) and charge densities for both compounds are also computed in the NaCl (B1) structure.

  14. Dark energy exponential potential models as curvature quintessence

    International Nuclear Information System (INIS)

    Capozziello, S; Cardone, V F; Piedipalumbo, E; Rubano, C

    2006-01-01

    It has been recently shown that, under some general conditions, it is always possible to find a fourth-order gravity theory capable of reproducing the same dynamics as a given dark energy model. Here, we discuss this approach for a dark energy model with a scalar field evolving under the action of an exponential potential. In the absence of matter, such a potential can be recovered from a fourth-order theory via a conformal transformation. Including the matter term, the function f(R) entering the generalized gravity Lagrangian can be reconstructed according to the dark energy model

  15. Scenarios of energy demand and efficiency potential for Bulgaria

    Energy Technology Data Exchange (ETDEWEB)

    Tzvetanov, P.; Ruicheva, M.; Denisiev, M.

    1996-12-31

    The paper presents aggregated results on macroeconomic and final energy demand scenarios developed within the Bulgarian Country Study on Greenhouse Gas Emissions Mitigation, supported by US Country Studies Program. The studies in this area cover 5 main stages: (1) {open_quotes}Baseline{close_quotes} and {open_quotes}Energy Efficiency{close_quotes} socioeconomic and energy policy philosophy; (2) Modeling of macroeconomic and sectoral development till 2020; (3) Expert assessments on the technological options for energy efficiency increase and GHG mitigation in the Production, Transport and Households and Services Sectors; (4) Bottom-up modeling of final energy demand; and (5) Sectoral and overall energy efficiency potential and policy. Within the Bulgarian Country Study, the presented results have served as a basis for the final integration stage {open_quotes}Assessment of the Mitigation Policy and Measures in the Energy System of Bulgaria{close_quotes}.

  16. Synergy potential for oil and geothermal energy exploitation

    DEFF Research Database (Denmark)

    Ziabakhsh-Ganji, Zaman; Nick, Hamidreza M.; Donselaar, Marinus E.

    2018-01-01

    A new solution for harvesting energy simultaneously from two different sources of energy by combining geothermal energy production and thermal enhanced heavy oil recovery is introduced. Numerical simulations are employed to evaluate the feasibility of generating energy from geothermal resources...... and feasibility analyses of the synergy potential of thermally-enhanced oil recovery and geothermal energy production are performed. A series of simulations are carried out to examine the effects of reservoir properties on energy consumption and oil recovery for different injection rates and injection temperature...... the geothermal energy could make the geothermal business case independent and may be a viable option to reduce the overall project cost. Furthermore, the results display that the enhance oil productions are able to reduce the required subsidy for a single doublet geothermal project up to 50%....

  17. Savings potential of ENERGY STAR (registered trademark) voluntary labeling programs

    International Nuclear Information System (INIS)

    Webber, Carrie A.; Brown, Richard E.

    1998-01-01

    In 1993 the U.S. Environmental Protection Agency (EPA) introduced ENERGY STAR (registered trademark), a voluntary labeling program designed to identify and promote energy-efficient products. Since then EPA, now in partnership with the U.S. Department of Energy (DOE), has introduced programs for more than twenty products, spanning office equipment, residential heating and cooling equipment, new homes, commercial and residential lighting, home electronics, and major appliances. We present potential energy, dollar and carbon savings forecasts for these programs for the period 1998 to 2010. Our target market penetration case represents our best estimate of future ENERGY STAR savings. It is based on realistic market penetration goals for each of the products. We also provide results under the assumption of 100% market penetration; that is, we assume that all purchasers buy ENERGY STAR-compliant products instead of standard efficiency products throughout the analysis period. Finally, we assess the sensitivity of our target penetration case forecasts to greater or lesser marketing success by EPA and DOE, lower-than-expected future energy prices, and higher or lower rates of carbon emission by electricity generators. The potential savings of ENERGY STAR are substantial. If all purchasers chose Energy Star-compliant products instead of standard efficiency products over the next 15 years, they would save more than$100 billion on their energy bills during those 15 years. (Bill savings are in 1995 dollars, discounted at a 4% real discount rate.)

  18. Analytical potential energy function for the Br + H2 system

    International Nuclear Information System (INIS)

    Kurosaki, Yuzuru

    2001-01-01

    Analytical functions with a many-body expansion for the ground and first-excited-state potential energy surfaces for the Br+H 2 system are newly presented in this work. These functions describe the abstraction and exchange reactions qualitatively well, although it has been found that the function for the ground-state potential surface is still quantitatively unsatisfactory. (author)

  19. Potential reduction of energy consumption in public university library

    Science.gov (United States)

    Noranai, Z.; Azman, ADF

    2017-09-01

    Efficient electrical energy usage has been recognized as one of the important factor to reduce cost of electrical energy consumption. Various parties have been emphasized about the importance of using electrical energy efficiently. Inefficient usage of electrical energy usage lead to biggest factor increasing of administration cost in Universiti Tun Hussein Onn Malaysia. With this in view, a project the investigate potential reduction electrical energy consumption in Universiti Tun Hussein Onn Malaysia was carried out. In this project, a case study involving electrical energy consumption of Perpustakaan Tunku Tun Aminah was conducted. The scopes of this project are to identify energy consumption in selected building and to find the factors that contributing to wastage of electrical energy. The MS1525:2001, Malaysian Standard - Code of practice on energy efficiency and use of renewable energy for non-residential buildings was used as reference. From the result, 4 saving measure had been proposed which is change type of the lamp, install sensor, decrease the number of lamp and improve shading coefficient on glass. This saving measure is suggested to improve the efficiency of electrical energy consumption. Improve of human behaviour toward saving energy measure can reduce 10% from the total of saving cost while on building technical measure can reduce 90% from total saving cost.

  20. Study of the potential of wave energy in Malaysia

    Science.gov (United States)

    Tan, Wan Ching; Chan, Keng Wai; Ooi, Heivin

    2017-07-01

    Renewable energy is generally defined as energy harnessed from resources which are naturally replenished. It is an alternative to the current conventional energy sources such as natural gas, oil and coal, which are nonrenewable. Besides being nonrenewable, the harnessing of these resources generally produce by-products which could be potentially harmful to the environment. On the contrary, the generation from renewable energy does not pose environmental degradation. Some examples of renewable energy sources are sunlight, wind, tides, waves and geothermal heat. Wave energy is considered as one of the most promising marine renewable resources and is becoming commercially viable quicker than other renewable technologies at an astonishing growth rate. This paper illustrates the working principle of wave energy converter (WEC) and the availability of wave energy in Malaysia oceans. A good understanding of the behaviour of ocean waves is important for designing an efficient WEC as the characteristics of the waves in shallow and deep water are different. Consequently, wave energy converters are categorized into three categories on shore, near shore and offshore. Therefore, the objectives of this study is ought to be carried out by focusing on the formation of waves and wave characteristics in shallow as well as in deep water. The potential sites for implementation of wave energy harvesting technology in Malaysia and the wave energy available in the respective area were analysed. The potential of wave energy in Malaysia were tabulated and presented with theoretical data. The interaction between motion of waves and heave buoys for optimum phase condition by using the mass and diameter as the variables were investigated.

  1. Estimation of energy potential of agricultural enterprise biomass

    Directory of Open Access Journals (Sweden)

    Lypchuk Vasyl

    2017-01-01

    Full Text Available Bioenergetics (obtaining of energy from biomass is one of innovative directions in energy branch of Ukraine. Correct and reliable estimation of biomass potential is essential for efficient use of it. The article reveals the issue of estimation of potential of biomass, obtained from byproducts of crop production and animal breeding, which can be used for power supply of agricultural enterprises. The given analysis was carried with application of common methodological fundamentals, revealed in the estimation of production structure of agricultural enterprises, structure of land employment, efficiency of crops growing, indicators of output of main and by-products, as well as normative (standard parameters of power output of energy raw material in relation to the chosen technology of its utilization. Results of the research prove high energy potential of byproducts of crop production and animal breeding at all of the studied enterprises, which should force its practical use.

  2. 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.

  3. Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations.

    Science.gov (United States)

    Kim, Ji-Su; Kim, Byung-Kook; Kim, Yeong-Cheol

    2015-10-01

    We investigated the effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations. Based on the Cu segregation energy and the S adsorption energy, the surface energy and nanoparticle morphology of pure Ni, pure Cu, and NiCu alloys were evaluated as functions of the chemical potential of S and the surface orientations of (100), (110), and (111). The constructed nanoparticle morphology was varied as a function of chemical potential of S. We find that the Cu added to Ni for NiCu alloys is strongly segregated into the top surface, and increases the S tolerance of the NiCu nanoparticles.

  4. Calculation of molecular free energies in classical potentials

    International Nuclear Information System (INIS)

    Farhi, Asaf; Singh, Bipin

    2016-01-01

    Free energies of molecules can be calculated by quantum chemistry computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic dynamics. We present a novel, accurate and complete calculation of molecular free energies in standard classical potentials. In this method we transform the molecule by relaxing potential terms which depend on the coordinates of a group of atoms in that molecule and calculate the free energy difference associated with the transformation. Then, since the transformed molecule can be treated as non-interacting systems, the free energy associated with these atoms is analytically or numerically calculated. This two-step calculation can be applied to calculate free energies of molecules or free energy difference between (possibly large) molecules in a general environment. We demonstrate the method in free energy calculations for methanethiol and butane molecules in vacuum and solvent. We suggest the potential application of free energy calculation of chemical reactions in classical molecular simulations. (paper)

  5. Exploring the potential of wind energy for a coastal state

    International Nuclear Information System (INIS)

    Yue, C.-D.; Yang, M.-H.

    2009-01-01

    Adequate recognition of the wind energy potential of coastal states may have far-reaching effects on the development of the energy systems of these countries. This study evaluates wind energy resources in Taiwan with the aid of a geographic information system (GIS), which allows local potentials and restrictions such as climate conditions, land uses, and ecological environments to be considered. The findings unveiled in this study suggest a significant role for offshore wind energy resources, which may constitute between 94% and 98% of overall wind resources in Taiwan. Total power yield from wind energy could reach between 150 and 165 TWh, which would have, respectively, accounted for between 62% and 68% of Taiwan's total power generation of 243 TWh in 2007. Based on the Taiwan's current emission factor of electricity, wind energy has the potential to reduce CO 2 emissions by between 94 and 102 million ton per year in Taiwan, which is, respectively, equivalent to 28% and 31% of the national net equivalent CO 2 emissions released in 2002. However, the challenge of managing the variability of wind power has to be addressed before the considerable contribution of wind energy to domestic energy supply and CO 2 reduction can be realized.

  6. Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

    Energy Technology Data Exchange (ETDEWEB)

    Roncaratti, L. F., E-mail: lz@fis.unb.br; Leal, L. A.; Silva, G. M. de [Instituto de Física, Universidade de Brasília, 70910 Brasília (Brazil); Pirani, F. [Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Aquilanti, V. [Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Instituto de Física, Universidade Federal da Bahia, 40210 Salvador (Brazil); Gargano, R. [Instituto de Física, Universidade de Brasília, 70910 Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, Florida 32611 (United States)

    2014-10-07

    We consider the analytical representation of the potential energy surfaces of relevance for the intermolecular dynamics of weakly bound complexes of chiral molecules. In this paper we study the H{sub 2}O{sub 2}−Ng (Ng=He, Ne, Ar, Kr, and Xe) systems providing the radial and the angular dependence of the potential energy surface on the relative position of the Ng atom. We accomplish this by introducing an analytical representation which is able to fit the ab initio energies of these complexes in a wide range of geometries. Our analysis sheds light on the role that the enantiomeric forms and the symmetry of the H{sub 2}O{sub 2} molecule play on the resulting barriers and equilibrium geometries. The proposed theoretical framework is useful to study the dynamics of the H{sub 2}O{sub 2} molecule, or other systems involving O–O and S–S bonds, interacting by non-covalent forces with atoms or molecules and to understand how the relative orientation of the O–H bonds changes along collisional events that may lead to a hydrogen bond formation or even to selectivity in chemical reactions.

  7. Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

    Energy Technology Data Exchange (ETDEWEB)

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-03-01

    Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for propercomputational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biological molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting here different types of QM/MM calculations of electrostatic energies (and related properties), our focus will be on pKa calculations. This reflects the fact that pKa of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to large discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor, as well as a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that by using this approach, we are able to reproduce the relevant sidechain pKas with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also provide an

  8. The potential for energy production from crop residues in Zimbabwe

    Energy Technology Data Exchange (ETDEWEB)

    Jingura, R.M.; Matengaifa, R. [School of Engineering Sciences and Technology, Chinhoyi University of Technology, P. Bag 7724, Chinhoyi (Zimbabwe)

    2008-12-15

    There is increasing interest in Zimbabwe in the use of renewable energy sources as a means of meeting the country's energy requirements. Biomass provides 47% of the gross energy consumption in Zimbabwe. Energy can be derived from various forms of biomass using various available conversion technologies. Crop residues constitute a large part of the biomass available from the country's agriculture-based economy. The potential for energy production of crop residues is examined using data such as estimates of the quantities of the residues and their energy content. The major crops considered are maize, sugarcane, cotton, soyabeans, groundnuts, wheat, sorghum, fruits and forestry plantations. Quantities of residues are estimated from crop yields by using conversion coefficients for the various crops. Long-term crop yields data from 1970 to 1999 were used. Total annual residue yields for crops, fruits and forestry plantations are 7.805 Mt, 378 kt and 3.05 Mt, respectively. The crops, fruits and forestry residues have energy potential of 81.5, 4.9 and 44.3 PJ per year, respectively. This represents about 44% of the gross energy consumption in Zimbabwe. The need to balance use of crop residues for both energy purposes and other purposes such as animal feeding and soil fertility improvement is also highlighted. (author)

  9. Characterizing water-metal interfaces and machine learning potential energy surfaces

    Science.gov (United States)

    Ryczko, Kevin

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

  10. Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Chongze [Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States); Huang, Jingsong [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sumpter, Bobby G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Meletis, Efstathios [Univ. of Texas at Arlington, Arlington, TX (United States); Dumitrica, Traian [Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States)

    2017-10-27

    Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the number of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.

  11. Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

    Science.gov (United States)

    Amaran, Saieswari; Kumar, Sanjay

    2007-12-01

    State-resolved differential cross sections, total and integral cross sections, average vibrational energy transfer, and the relative probabilities are computed for the H++H2 system using the newly obtained ab initio potential energy surfaces at the full CI/cc-pVQZ level of accuracy which allow for both the direct vibrational inelastic and the charge transfer processes. The quantum dynamics is treated within the vibrational close-coupling infinite-order-sudden approximation approach using the two ab initio quasidiabatic potential energy surfaces. The computed collision attributes for both the processes are compared with the available state-to-state scattering experiments at Ec.m.=20eV. The results are in overall good agreement with most of the observed scattering features such as rainbow positions, integral cross sections, and relative vibrational energy transfers. A comparison with the earlier theoretical study carried out on the semiempirical surfaces (diatomics in molecules) is also made to illustrate the reliability of the potential energy surfaces used in the present work.

  12. Efficient approach to compute melting properties fully from ab initio with application to Cu

    Science.gov (United States)

    Zhu, Li-Fang; Grabowski, Blazej; Neugebauer, Jörg

    2017-12-01

    Applying thermodynamic integration within an ab initio-based free-energy approach is a state-of-the-art method to calculate melting points of materials. However, the high computational cost and the reliance on a good reference system for calculating the liquid free energy have so far hindered a general application. To overcome these challenges, we propose the two-optimized references thermodynamic integration using Langevin dynamics (TOR-TILD) method in this work by extending the two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD) method, which has been originally developed to obtain anharmonic free energies of solids, to the calculation of liquid free energies. The core idea of TOR-TILD is to fit two empirical potentials to the energies from density functional theory based molecular dynamics runs for the solid and the liquid phase and to use these potentials as reference systems for thermodynamic integration. Because the empirical potentials closely reproduce the ab initio system in the relevant part of the phase space the convergence of the thermodynamic integration is very rapid. Therefore, the proposed approach improves significantly the computational efficiency while preserving the required accuracy. As a test case, we apply TOR-TILD to fcc Cu computing not only the melting point but various other melting properties, such as the entropy and enthalpy of fusion and the volume change upon melting. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional and the local-density approximation (LDA) are used. Using both functionals gives a reliable ab initio confidence interval for the melting point, the enthalpy of fusion, and entropy of fusion.

  13. Current and potential utilisation of biomass energy in Fiji

    International Nuclear Information System (INIS)

    Prasad, S.

    1990-01-01

    Energy from biomass accounts for an average of 43% of the primary energy used in developing countries, with some countries totally dependent on biomass for all their energy needs. The most common use for biomass for energy is the provision of heat for cooking and heating; other uses include steam and electricity generation and crop and food drying. Fiji, a developing country, uses energy from wood and coconut wastes for cooking and copra drying. Bagasse from sugar mills is used to generate process steam as well as some 15 MW of electricity, for mill consumption and for sale to the national grid. Other, relatively small scale uses for biomass include the generation of steam and electricity for industry. This paper attempts to quantify the amount of biomass, in its various forms, available in Fiji and assesses the current potential utilisation of biomass for energy in Fiji. (author)

  14. Split kinetic energy method for quantum systems with competing potentials

    International Nuclear Information System (INIS)

    Mineo, H.; Chao, Sheng D.

    2012-01-01

    For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into “unperturbed” and “perturbed” terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double δ-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: ► A new basis set expansion method is proposed. ► Split kinetic energy method is proposed to solve quantum eigenvalue problems. ► Significant improvement has been obtained in converging to exact results. ► Extension of such methods is promising and discussed.

  15. Wind energy potential analysis in Al-Fattaih-Darnah

    Energy Technology Data Exchange (ETDEWEB)

    Tjahjana, Dominicus Danardono Dwi Prija, E-mail: danar1405@gmail.com; Salem, Abdelkarim Ali, E-mail: keemsalem@gmail.com; Himawanto, Dwi Aries, E-mail: dwiarieshimawanto@gmail.com [University of Sebelas Maret, Jl. Ir. Sutami No. 36 A, Surakarta, Indonesia 57126 (Indonesia)

    2016-03-29

    In this paper the wind energy potential in Al-Fattaih-Darnah, Libya, had been studied. Wind energy is very attractive because it can provide a clean and renewable energy. Due mostly to the uncertainty caused by the chaotic characteristics of wind near the earth’s surface, wind energy characteristic need to be investigated carefully in order to get consistent power generation. This investigation was based on one year wind data measured in 2003. As a result of the analysis, wind speed profile and wind energy potential have been developed. The wind energy potential of the location is looked very promising to generate electricity. The annual wind speed of the site is 8.21 m/s and the wind speed carrying maximum energy is 7.97 m/s. The annual power density of the site is classified into class 3. The Polaris P50-500 wind turbine can produce 768.39 M Wh/year and has capacity factor of 17.54%.

  16. Warm Body Temperature Facilitates Energy Efficient Cortical Action Potentials

    Science.gov (United States)

    Yu, Yuguo; Hill, Adam P.; McCormick, David A.

    2012-01-01

    The energy efficiency of neural signal transmission is important not only as a limiting factor in brain architecture, but it also influences the interpretation of functional brain imaging signals. Action potential generation in mammalian, versus invertebrate, axons is remarkably energy efficient. Here we demonstrate that this increase in energy efficiency is due largely to a warmer body temperature. Increases in temperature result in an exponential increase in energy efficiency for single action potentials by increasing the rate of Na+ channel inactivation, resulting in a marked reduction in overlap of the inward Na+, and outward K+, currents and a shortening of action potential duration. This increase in single spike efficiency is, however, counterbalanced by a temperature-dependent decrease in the amplitude and duration of the spike afterhyperpolarization, resulting in a nonlinear increase in the spike firing rate, particularly at temperatures above approximately 35°C. Interestingly, the total energy cost, as measured by the multiplication of total Na+ entry per spike and average firing rate in response to a constant input, reaches a global minimum between 37–42°C. Our results indicate that increases in temperature result in an unexpected increase in energy efficiency, especially near normal body temperature, thus allowing the brain to utilize an energy efficient neural code. PMID:22511855

  17. Warm body temperature facilitates energy efficient cortical action potentials.

    Directory of Open Access Journals (Sweden)

    Yuguo Yu

    Full Text Available The energy efficiency of neural signal transmission is important not only as a limiting factor in brain architecture, but it also influences the interpretation of functional brain imaging signals. Action potential generation in mammalian, versus invertebrate, axons is remarkably energy efficient. Here we demonstrate that this increase in energy efficiency is due largely to a warmer body temperature. Increases in temperature result in an exponential increase in energy efficiency for single action potentials by increasing the rate of Na(+ channel inactivation, resulting in a marked reduction in overlap of the inward Na(+, and outward K(+, currents and a shortening of action potential duration. This increase in single spike efficiency is, however, counterbalanced by a temperature-dependent decrease in the amplitude and duration of the spike afterhyperpolarization, resulting in a nonlinear increase in the spike firing rate, particularly at temperatures above approximately 35°C. Interestingly, the total energy cost, as measured by the multiplication of total Na(+ entry per spike and average firing rate in response to a constant input, reaches a global minimum between 37-42°C. Our results indicate that increases in temperature result in an unexpected increase in energy efficiency, especially near normal body temperature, thus allowing the brain to utilize an energy efficient neural code.

  18. Potential for natural evaporation as a reliable renewable energy resource.

    Science.gov (United States)

    Cavusoglu, Ahmet-Hamdi; Chen, Xi; Gentine, Pierre; Sahin, Ozgur

    2017-09-26

    About 50% of the solar energy absorbed at the Earth's surface drives evaporation, fueling the water cycle that affects various renewable energy resources, such as wind and hydropower. Recent advances demonstrate our nascent ability to convert evaporation energy into work, yet there is little understanding about the potential of this resource. Here we study the energy available from natural evaporation to predict the potential of this ubiquitous resource. We find that natural evaporation from open water surfaces could provide power densities comparable to current wind and solar technologies while cutting evaporative water losses by nearly half. We estimate up to 325 GW of power is potentially available in the United States. Strikingly, water's large heat capacity is sufficient to control power output by storing excess energy when demand is low, thus reducing intermittency and improving reliability. Our findings motivate the improvement of materials and devices that convert energy from evaporation.The evaporation of water represents an alternative source of renewable energy. Building on previous models of evaporation, Cavusoglu et al. show that the power available from this natural resource is comparable to wind and solar power, yet it does not suffer as much from varying weather conditions.

  19. Reevaluation of Turkey's hydropower potential and electric energy demand

    International Nuclear Information System (INIS)

    Yueksek, Omer

    2008-01-01

    This paper deals with Turkey's hydropower potential and its long-term electric energy demand predictions. In the paper, at first, Turkey's energy sources are briefly reviewed. Then, hydropower potential is analyzed and it has been concluded that Turkey's annual economically feasible hydropower potential is about 188 TWh, nearly 47% greater than the previous estimation figures of 128 TWh. A review on previous prediction models for Turkey's long-term electric energy demand is presented. In order to predict the future demand, new increment ratio scenarios, which depend on both observed data and future predictions of population, energy consumption per capita and total energy consumption, are developed. The results of 11 prediction models are compared and analyzed. It is concluded that Turkey's annual electric energy demand predictions in 2010, 2015 and 2020 vary between 222 and 242 (average 233) TWh; 302 and 356 (average 334) TWh; and 440 and 514 (average 476) TWh, respectively. A discussion on the role of hydropower in meeting long-term demand is also included in the paper and it has been predicted that hydropower can meet 25-35% of Turkey's electric energy demand in 2020

  20. Ab initio Investigation to Model Stilbene Photo-Physical Properties by Combining CC2 Topological Investigation and CASPT2 Energy Corrections

    International Nuclear Information System (INIS)

    Tomasello, Gaia; Altoe, Piero; Garavelli, Marco; Orlandi, Giorgio

    2007-01-01

    Stilbene photoexcitation and consequent decay to the ground state has been investigated by mapping the Minimum Energy Path (MEP) from S 1 spectroscopic state triggering an almost barrierless reaction pathway to an S 1 /S 0 degenerate region. The particular influence of the σ-π excitation on the S 1 wave function, dominated by a π→π* character, reveals how the non-dynamical correlation energy was important to correctly describe the excited state behaviour and the topological aspect of its potential energy surface. Several strategies of calculations, by using CASSCF//CASPT2 methods, were performed trying to improve the photochemical description nowadays known. Both symmetry and non symmetry preserving computations were performed; systematically was concluded that, because of the limit of CASSCF description enables only to introduce the correlation effect such as the ones due to σ-π excitations, CASSCF and CASPT2 topologies are probably often not in agreement. Thus CC2 methodology was adopted o optimize the S 1 geometries and obtain reasonable structures for the minima. Two S 1 /S 0 accessible conical intersections featured by pyramidalized carbons were located on the first excited state explaining the ultrafast radiationless decay to the ground state and the photoproducts observed within the timescale of ps

  1. Ab initio methods for electron-molecule collisions

    International Nuclear Information System (INIS)

    Collins, L.A.; Schneider, B.I.

    1987-01-01

    This review concentrates on the recent advances in treating the electronic aspect of the electron-molecule interaction and leaves to other articles the description of the rotational and vibrational motions. Those methods which give the most complete treatment of the direct, exchange, and correlation effects are focused on. Such full treatments are generally necessary at energies below a few Rydbergs (≅ 60 eV). This choice unfortunately necessitates omission of those active and vital areas devoted to the development of model potentials and approximate scattering formulations. The ab initio and model approaches complement each other and are both extremely important to the full explication of the electron-scattering process. Due to the rapid developments of recent years, the approaches that provide the fullest treatment are concentrated on. 81 refs

  2. Communication: Fitting potential energy surfaces with fundamental invariant neural network

    Energy Technology Data Exchange (ETDEWEB)

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China and University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China. (China)

    2016-08-21

    A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.

  3. Saturation wind power potential and its implications for wind energy.

    Science.gov (United States)

    Jacobson, Mark Z; Archer, Cristina L

    2012-09-25

    Wind turbines convert kinetic to electrical energy, which returns to the atmosphere as heat to regenerate some potential and kinetic energy. As the number of wind turbines increases over large geographic regions, power extraction first increases linearly, but then converges to a saturation potential not identified previously from physical principles or turbine properties. These saturation potentials are >250 terawatts (TW) at 100 m globally, approximately 80 TW at 100 m over land plus coastal ocean outside Antarctica, and approximately 380 TW at 10 km in the jet streams. Thus, there is no fundamental barrier to obtaining half (approximately 5.75 TW) or several times the world's all-purpose power from wind in a 2030 clean-energy economy.

  4. Nudging and residential energy use. Its potential for the EPC

    OpenAIRE

    Taranu, Victoria; Verbeeck, Griet

    2015-01-01

    The implications of nudging in reducing residential energy demand and its potential for the EPC. Recently there is an increasing interest among policy makers, researchers and social marketing activists towards nudging. This approach takes into account the heuristic thinking of the individuals, who do not always act according to utility maximization principles. Current policies aiming the reduction of energy consumption include soft policies of libertarian pa...

  5. Potential benefits of selling by auction the CIP 6 energy

    International Nuclear Information System (INIS)

    Campidoglio, C.

    2000-01-01

    This paper analyses the potential benefits of selling by auction the CIP 6 energy. This would both reduce the supply shortage and the prices on the eligible market, increase competition on the contract-for-difference market, indicate a clear price to which regulated energy charges could be indexed, thus extending the auction benefits to the franchise market to avoid the reintroduction of cross-subsidies [it

  6. Jerusalem artichoke: what is its potential. [Energy crops

    Energy Technology Data Exchange (ETDEWEB)

    Stauffer, M.D.

    1979-01-01

    The agronomic potential of Jerusalem artichokes (J.A.) and the economic possibilities of commercial production of these tubers for use in fuel production is discussed. The nutrient content and the composition of reducing sugars in 6 strains of J.A. are given. Energy requirements in terms of energy resource depletion of fossil fuel to produce 1 hectare of J.A. and the theoretical yields of ethanol from J.A., sugar beet, corn, and wheat are tabulated. (DMC)

  7. He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

    DEFF Research Database (Denmark)

    Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.

    2013-01-01

    Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and doub...... of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2-phosgene should be revised....

  8. Relativistic gravitational potential and its relation to mass-energy

    International Nuclear Information System (INIS)

    Voracek, P.

    1979-01-01

    From the general theory of relativity a relation is deduced between the mass of a particle and the gravitational field at the position of the particle. For this purpose the fall of a particle of negligible mass in the gravitational field of a massive body is used. After establishing the relativistic potential and its relationship to the rest mass of the particle, we show, assuming conservation of mass-energy, that the difference between two potential-levels depends upon the value of the radial metric coefficient at the position of an observer. Further, it is proved that the relativistic potential is compatible with the general concept of the potential also from the standpoint of kinematics. In the third section it is shown that, although the mass-energy of a body is a function of the distance from it, this does not influence the relativistic potential of the body itself. From this conclusion it follows that the mass-energy of a particle in a gravitational field is anisotropic; isotropic is the mass only. Further, the possibility of an incidental feed-back between two masses is ruled out, and the law of the composition of the relativistic gravitational potentials is deduced. Finally, it is shown, by means of a simple model, that local inhomogeneities in the ideal fluid filling the Universe have negligible influence on the total potential in large regions. (orig.)

  9. Wind energy potential assessment at four typical locations in Ethiopia

    Energy Technology Data Exchange (ETDEWEB)

    Bekele, Getachew; Palm, Bjoern [Department of Energy Technology, KTH, 10044 Stockholm (Sweden)

    2009-03-15

    The wind energy potential at four different sites in Ethiopia - Addis Ababa (09:02N, 38:42E), Mekele (13:33N, 39:30E), Nazret (08:32N, 39:22E), and Debrezeit (8:44N, 39:02E) - has been investigated by compiling data from different sources and analyzing it using a software tool. The results relating to wind energy potential are given in terms of the monthly average wind speed, wind speed probability density function (PDF), wind speed cumulative density function (CDF), and wind speed duration curve (DC) for all four selected sites. In brief, for measurements taken at a height of 10 m, the results show that for three of the four locations the wind energy potential is reasonable, with average wind speeds of approximately 4 m/s. For the fourth site, the mean wind speed is less than 3 m/s. This study is the first stage in a longer project and will be followed by an analysis of solar energy potential and finally the design of a hybrid standalone electric energy supply system that includes a wind turbine, PV, diesel generator and battery. (author)

  10. Sustainable energy. Economic growth for the Netherlands with green potential

    International Nuclear Information System (INIS)

    Sijbesma, F.; Oudeman, M.

    2010-02-01

    Research of the economic potential and options for enhancing renewable energy in the Netherlands. The following research questions were addressed: What is the current and future economic value of renewable energy in the Netherlands?; What are the areas in which the Netherlands has a unique point of departure with respect to knowledge and activities?; How can the economic potential be optimally deployed? Can the opportunities be increased by making it a key area?; What are other ways are there to enhance the economic development?. [nl

  11. An adaptive interpolation scheme for molecular potential energy surfaces

    Science.gov (United States)

    Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

    2016-08-01

    The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

  12. Morse potential, symmetric Morse potential and bracketed bound-state energies

    Czech Academy of Sciences Publication Activity Database

    Znojil, Miloslav

    2016-01-01

    Roč. 31, č. 14 (2016), s. 1650088 ISSN 0217-7323 R&D Projects: GA ČR GA16-22945S Institutional support: RVO:61389005 Keywords : quantum bound states * special functions * Morse potential * symmetrized Morse potential * upper and lower energy estimates * computer-assisted symbolic manipulations Subject RIV: BE - Theoretical Physics Impact factor: 1.165, year: 2016

  13. Modeling Disordered Materials with a High Throughput ab-initio Approach

    Science.gov (United States)

    2015-11-13

    Modeling Disordered Materials with a High Throughput ab - initio Approach Kesong Yang,1 Corey Oses,2 and Stefano Curtarolo3, 4 1Department of...J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169–11186 (1996

  14. Study of heavy quarkonium with energy dependent potential

    International Nuclear Information System (INIS)

    Gupta, Pramila; Mehrotra, I

    2009-01-01

    It is well known that charmonium and bottonium states can be calculated by using a nonrelativistic Schrodinger equation. The basic reasons are: 1) the mass of charm and bottom quarks is much larger than QCD scale, which makes this system free of strong normalization effects and 2) the binding energy is small compared to the mass energy ψ and γ states in terms of nonrelativistic qq system governed by more or less phenomenological potentials. In the present work we have studied mass spectra of charmonium and bottonium using the following energy dependent model in the framework of nonrelativistic Schrodinger equation

  15. Potentials and market prospects of wind energy in Vojvodina

    Directory of Open Access Journals (Sweden)

    Katić Vladimir A.

    2012-01-01

    Full Text Available The paper presents an overview of the wind energy potentials, technologies and market prospects in the Autonomous Province of Vojvodina, the region of Serbia with the most suitable location for exploitation of wind energy. The main characteristics of the region have been presented regarding wind energy and electric, road, railway and waterway infrastructure. The wind farm interconnection with the public grid is explained. The most suitable locations for the wind farms are presented, with present situation and future prospects of wind market in Vojvodina.

  16. Renewable, ethical? Assessing the energy justice potential of renewable electricity

    Directory of Open Access Journals (Sweden)

    Aparajita Banerjee

    2017-08-01

    Full Text Available Energy justice is increasingly being used as a framework to conceptualize the impacts of energy decision making in more holistic ways and to consider the social implications in terms of existing ethical values. Similarly, renewable energy technologies are increasingly being promoted for their environmental and social benefits. However, little work has been done to systematically examine the extent to which, in what ways and in what contexts, renewable energy technologies can contribute to achieving energy justice. This paper assesses the potential of renewable electricity technologies to address energy justice in various global contexts via a systematic review of existing studies analyzed in terms of the principles and dimensions of energy justice. Based on publications including peer reviewed academic literature, books, and in some cases reports by government or international organizations, we assess renewable electricity technologies in both grid integrated and off-grid use contexts. We conduct our investigation through the rubric of the affirmative and prohibitive principles of energy justice and in terms of its temporal, geographic, socio-political, economic, and technological dimensions. Renewable electricity technology development has and continue to have different impacts in different social contexts, and by considering the different impacts explicitly across global contexts, including differences between rural and urban contexts, this paper contributes to identifying and understanding how, in what ways, and in what particular conditions and circumstances renewable electricity technologies may correspond with or work to promote energy justice.

  17. Biohydrogen production as a potential energy fuel in South Africa

    Directory of Open Access Journals (Sweden)

    P.T. Sekoai

    2015-06-01

    Full Text Available Biohydrogen production has captured increasing global attention due to it social, economic and environmental benefits. Over the past few years, energy demands have been growing significantly in South Africa due to rapid economic and population growth. The South African parastatal power supplier i.e. Electricity Supply Commission (ESKOM has been unable to meet the country’s escalating energy needs. As a result, there have been widespread and persistent power cuts throughout the country. This prompts an urgent need for exploration and implementation of clean and sustainable energy fuels like biohydrogen production in order to address this crisis. Therefore, this paper discusses the current global energy challenges in relation to South Africa’s problems. It then examines the feasibility of using biohydrogen production as a potential energy fuel in South Africa. Finally, it reviews the hydrogen-infrastructure development plans in the country.

  18. Predicting the potential of energy from agricultural wastes in Malaysia

    International Nuclear Information System (INIS)

    Arifah Bahar; Ahmad Mahir Razali; Kamaruzzaman Sopian

    2000-01-01

    This paper presents the prediction of the potential of energy supply from agricultural wastes in Malaysia until the year 2005. The exponential smoothing method is used to predict the supply of energy from these resources. The prediction is based on four scenarios namely (a) business as usual, (b) increase in the plantation area by 1 % (c) increase in productivity by 1 % with no increase in plantation area and (d) decrease in plantation area of 1%. The agricultural wastes considered are from rubber, oil palm ,cocoa, paddy, coconut and pineapple resources. In Peninsular Malaysia, these resources include groundnut, sugar cane, and tapioca. Assuming an energy conversion of 30%, only three agricultural wastes can contribute as an energy supply i.e. oil palm, paddy and sugar cane wastes. The contribution of these resources to the demand of energy for Malaysia is 21% in the year 2000 and 17% in the year 2005. (Author)

  19. Potentials and policy implications of energy and material efficiency improvement

    Energy Technology Data Exchange (ETDEWEB)

    Worrell, Ernst; Levine, Mark; Price, Lynn; Martin, Nathan; van den Broek, Richard; Block, Kornelis

    1997-01-01

    There is a growing awareness of the serious problems associated with the provision of sufficient energy to meet human needs and to fuel economic growth world-wide. This has pointed to the need for energy and material efficiency, which would reduce air, water and thermal pollution, as well as waste production. Increasing energy and material efficiency also have the benefits of increased employment, improved balance of imports and exports, increased security of energy supply, and adopting environmentally advantageous energy supply. A large potential exists for energy savings through energy and material efficiency improvements. Technologies are not now, nor will they be, in the foreseeable future, the limiting factors with regard to continuing energy efficiency improvements. There are serious barriers to energy efficiency improvement, including unwillingness to invest, lack of available and accessible information, economic disincentives and organizational barriers. A wide range of policy instruments, as well as innovative approaches have been tried in some countries in order to achieve the desired energy efficiency approaches. These include: regulation and guidelines; economic instruments and incentives; voluntary agreements and actions, information, education and training; and research, development and demonstration. An area that requires particular attention is that of improved international co-operation to develop policy instruments and technologies to meet the needs of developing countries. Material efficiency has not received the attention that it deserves. Consequently, there is a dearth of data on the qualities and quantities for final consumption, thus, making it difficult to formulate policies. Available data, however, suggest that there is a large potential for improved use of many materials in industrialized countries.

  20. Map of decentralised energy potential based on renewable energy sources in Croatia

    International Nuclear Information System (INIS)

    Schneider, D. R.; Ban, M.; Duic, N.; Bogdan, Z.

    2005-01-01

    Although the Republic of Croatia is almost completely electrified there are still regions where electricity network is not in place or network capacity is insufficient. These regions usually include areas of special state care (underdeveloped, war-affected or depopulated areas), islands, and mountainous areas. However, they often have good renewable energy potential. Decentralised energy generation based on renewable energy sources (wind power, hydropower, solar energy, biomass) has potential to ensure energy supply to users in remote and often isolated rural areas (off-grid applications). Such applications will primarily be related to tourism business in mountainous, rural and island/coastal regions. Also, agriculture, wood-processing and food-processing industries will potentially be interested in application of decentralised energy generation systems, most likely those using biomass as fuel (for example cogeneration facilities, connected on-grid).(author)

  1. Potential energy surface, dipole moment surface and the intensity calculations for the 10 μm, 5 μm and 3 μm bands of ozone

    Science.gov (United States)

    Polyansky, Oleg L.; Zobov, Nikolai F.; Mizus, Irina I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan

    2018-05-01

    Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 μm band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.

  2. An accurate potential energy surface for the F + H{sub 2} → HF + H reaction by the coupled-cluster method

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jun; Sun, Zhigang, E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H., E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)

    2015-01-14

    A three dimensional potential energy surface for the F + H{sub 2} → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2){sub Q}] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H{sub 2} reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface.

  3. Global Potential of Energy Efficiency Standards and Labeling Programs

    Energy Technology Data Exchange (ETDEWEB)

    McNeil, Michael A; McNeil, Michael A.; Letschert, Virginie; de la Rue du Can, Stephane

    2008-06-15

    This report estimates the global potential reductions in greenhouse gas emissions by 2030 for energy efficiency improvements associated with equipment (appliances, lighting, and HVAC) in buildings by means of energy efficiency standards and labels (EES&L). A consensus has emerged among the world's scientists and many corporate and political leaders regarding the need to address the threat of climate change through emissions mitigation and adaptation. A further consensus has emerged that a central component of these strategies must be focused around energy, which is the primary generator of greenhouse gas emissions. Two important questions result from this consensus: 'what kinds of policies encourage the appropriate transformation to energy efficiency' and 'how much impact can these policies have'? This report aims to contribute to the dialogue surrounding these issues by considering the potential impacts of a single policy type, applied on a global scale. The policy addressed in this report is Energy Efficient Standards and Labeling (EES&L) for energy-consuming equipment, which has now been implemented in over 60 countries. Mandatory energy performance standards are important because they contribute positively to a nation's economy and provide relative certainty about the outcome (both timing and magnitudes). Labels also contribute positively to a nation's economy and importantly increase the awareness of the energy-consuming public. Other policies not analyzed here (utility incentives, tax credits) are complimentary to standards and labels and also contribute in significant ways to reducing greenhouse gas emissions. We believe the analysis reported here to be the first systematic attempt to evaluate the potential of savings from EES&L for all countries and for such a large set of products. The goal of the analysis is to provide an assessment that is sufficiently well-quantified and accurate to allow comparison and integration

  4. Fossil energy savings potential of sugar cane bio-energy systems

    DEFF Research Database (Denmark)

    Nguyen, Thu Lan T; Hermansen, John Erik; Sagisaka, Masayuki

    2009-01-01

    One important rationale for bio-energy systems is their potential to save fossil energy. Converting a conventional sugar mill into a bio-energy process plant would contribute to fossil energy savings via the extraction of renewable electricity and ethanol substituting for fossil electricity...... and gasoline, respectively. This paper takes a closer look at the Thai sugar industry and examines two practical approaches that will enhance fossil energy savings. The first one addresses an efficient extraction of energy in the form of electricity from the excess bagasse and cane trash. The second while...... proposing to convert molasses or sugar cane to ethanol stresses the use of bagasse as well as distillery spent wash to replace coal in meeting ethanol plants' energy needs. The savings potential achieved with extracting ethanol from surplus sugar versus current practice in sugar industry in Thailand amounts...

  5. Impact of Weather and Occupancy on Energy Flexibility Potential of a Low-energy Building

    DEFF Research Database (Denmark)

    Zilio, Emanuele; Foteinaki, Kyriaki; Gianniou, Panagiota

    The introduction of renewable energy sources in the energy market leads to instability of the energy system itself; therefore, new solutions to increase its flexibility will become more common in the coming years. In this context the implementation of energy flexibility in buildings is evaluated...... solar radiation and the outdoor temperature appeared to have the larger impact on the thermal flexibility of the building. Specifically, the energy flexibility potential of the examined apartment can ensure its thermal autonomy up to 200 h in a typical sunny winter day......., using heat storage in the building mass. This study focuses on the influence of weather conditions and internal gains on the energy flexibility potential of a nearly-zero-energy building in Denmark. A specific six hours heating program is used to reach the scope. The main findings showed that the direct...

  6. Potential for unconventional energy sources for the United Kingdom

    Energy Technology Data Exchange (ETDEWEB)

    Leighton, L H; Wright, J K; Syrett, J J

    1977-01-01

    The unconventional sources considered are solar energy, wind power, wave and tidal power, and geothermal heat. Their potential contribution to energy supply in the UK is being assessed as part of a wider exercise aimed at formulating a national energy R and D strategy sufficiently robust to be valid for a wide range of possible future conditions. For each of the sources considered, the present state of knowledge of the magnitude of the potential resource base is outlined and the inherent characteristics of each are discussed in terms of environmental impact and of estimated cost relative to conventional technology. With respect to the latter, attention is drawn to the inherent variability of most of the sources, which imposes upon them a cost penalty for back-up plant and/or large scale storage is firm power is to be assured. The progress that has been made in drawing up, for each of the sources, a national R and D program compatible with the assessment of development potential is outlined, and a tentative estimate is made of the maximum credible contribution the sources could make to energy supply in the UK by the end of the century. The concluding paragraphs deal with the prospects for the next century and indicate that the long-term uncertainties on energy supply justify a determined effort to convert the most promising of the unconventional sources into the well-researched technological options that may be needed.

  7. Ternary-fragmentation-driving potential energies of 252Cf

    Science.gov (United States)

    Karthikraj, C.; Ren, Zhongzhou

    2017-12-01

    Within the framework of a simple macroscopic model, the ternary-fragmentation-driving potential energies of 252Cf are studied. In this work, all possible ternary-fragment combinations of 252Cf are generated by the use of atomic mass evaluation-2016 (AME2016) data and these combinations are minimized by using a two-dimensional minimization approach. This minimization process can be done in two ways: (i) with respect to proton numbers (Z1, Z2, Z3) and (ii) with respect to neutron numbers (N1, N2, N3) of the ternary fragments. In this paper, the driving potential energies for the ternary breakup of 252Cf are presented for both the spherical and deformed as well as the proton-minimized and neutron-minimized ternary fragments. From the proton-minimized spherical ternary fragments, we have obtained different possible ternary configurations with a minimum driving potential, in particular, the experimental expectation of Sn + Ni + Ca ternary fragmentation. However, the neutron-minimized ternary fragments exhibit a driving potential minimum in the true-ternary-fission (TTF) region as well. Further, the Q -value energy systematics of the neutron-minimized ternary fragments show larger values for the TTF fragments. From this, we have concluded that the TTF region fragments with the least driving potential and high Q values have a strong possibility in the ternary fragmentation of 252Cf. Further, the role of ground-state deformations (β2, β3, β4, and β6) in the ternary breakup of 252Cf is also studied. The deformed ternary fragmentation, which involves Z3=12 -19 fragments, possesses the driving potential minimum due to the larger oblate deformations. We also found that the ground-state deformations, particularly β2, strongly influence the driving potential energies and play a major role in determining the most probable fragment combinations in the ternary breakup of 252Cf.

  8. Scattering at zero energy for attractive homogeneous potentials

    DEFF Research Database (Denmark)

    Derezinski, Jan; Skibsted, Erik

    2009-01-01

    We compute up to a compact term the zero-energy scattering matrix for a class of potentials asymptotically behaving as −γ|x|−μ with 0 < μ < 2 and γ > 0. It turns out to be the propagator for the wave equation on the sphere at time ....

  9. Capacitive technology for energy extraction from chemical potential differences

    NARCIS (Netherlands)

    Bastos Sales, B.

    2013-01-01

    This thesis introduces the principle of Capacitive energy extraction based on Donnan Potential (CDP) to exploit salinity gradients. It also shows the fundamental characterization and improvements of CDP. An alternative application of this technology aimed at thermal gradients was tested.

  10. Density-scaling exponents and virial potential-energy correlation ...

    Indian Academy of Sciences (India)

    This paper investigates the relation between the density-scaling exponent γ and the virial potential energy correlation coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ system in two,three, and ...

  11. Structure and potential energy function for Pu22+ ion

    International Nuclear Information System (INIS)

    Li Quan; Huang Hui; Li Daohua

    2003-01-01

    The theoretical study on Pu 2 2+ using density functional method shows that the molecular ion is metastable. Ground electronic state is 13 Σ g for Pu 2 2+ , the analytic potential energy function is in well agreement with the Z-W function, and the force constants and spectroscopic data have been worked out for the first time

  12. Polymer-enhanced energy harvesting from streaming potential

    NARCIS (Netherlands)

    Nguyen, Trieu; Xie, Yanbo; de Vreede, Lennart; van den Berg, Albert; Eijkel, Jan C.T.; Fujii, T.; Hibara, A.; Takeuchi, S.; Fukuba, T.

    2012-01-01

    In this contribution, we present the experimental results of energy conversion from the streaming potential when a polymer, polyacrylic acid (PAA) with concentration from 200 ppm to 4000 ppm in background electrolyte KCl solution was used as the working fluid. The results show that when PAA was

  13. The three body problem with energy dependent potentials

    International Nuclear Information System (INIS)

    Kim, Y.E.; McKay, C.M.; McKellar, B.H.J.

    1975-10-01

    It is shown how to generalize the three body equations of Faddeev, and of Karlsson and Zeiger, to include the case when the two body potential is energy dependent. Such generalizations will prove useful in the three nucleon problem and in three body models of nuclear reactions. (author)

  14. Potential for sustainable energy with biogas from sewage purification

    International Nuclear Information System (INIS)

    Coenen, J.; Van Gastel, M.; De Jong, K.

    2005-04-01

    Insight is given into the possibility to produce biogas from sewage purification plants in the Netherlands. Attention is paid to the estimated potential of sustainable energy from biogas, the economic effectiveness of several scenarios, the critical success factors and bottlenecks [nl

  15. Determination of wave energy potential of black sea

    NARCIS (Netherlands)

    Bingölbali, Bilal; Akpınar, Adem; van Vledder, G.P.; Lynett, P.

    2016-01-01

    This study aims to assess wave energy potential and its long-term spatial and temporal characteristics in the Black Sea within the TUBITAK research project (Akpınar et al., 2015). With this purpose, a wave model (SWAN model version 41.01 driven by the CFSR winds) over the entire Black Sea was

  16. Design tool for the thermal energy potential of asphalt pavements

    NARCIS (Netherlands)

    Loomans, M.G.L.C.; Oversloot, H.P.; Bondt, A. de; Jansen, R.; Rij, H. van

    2003-01-01

    This paper describes the development of a design tool for the calculation of the thermal energy potential of a so-called asphalt collector. Two types of numerical models have been developed and validated against experimental results from a full-scale test-site. The validation showed to be a tedious

  17. Assessment of the energy recovery potentials of solid waste ...

    African Journals Online (AJOL)

    Otoigiakih

    The main attributes of waste as a fuel are water content, calorific value, and burnable content. The study was conducted to evaluate the energy recovery potential of solid waste generated in. Akosombo. A total of twelve (12) samples were collected from the township in December, 2012 (dry month) and May, 2013 (Wet ...

  18. Potential energy consumption reduction of automotive climate control systems

    International Nuclear Information System (INIS)

    Nielsen, Filip; Uddheim, Åsa; Dalenbäck, Jan-Olof

    2016-01-01

    Highlights: • Twenty-on energy saving measures for vehicle interior climate were evaluated. • Few single energy saving measures could reduce the energy use significantly. • The operation of the system in intermediate conditions determines the energy use. • Required heating/cooling of passenger compartment had small effect on energy use. - Abstract: In recent years fuel consumption of passenger vehicles has received increased attention by customers, the automotive industry, regulatory agencies and academia. One area which affect the fuel consumption is climate control systems. Twenty-one energy saving measures were evaluated regarding the total energy use for vehicle interior climate using simulation. Evaluated properties were heat flow into the passenger compartment, electrical and mechanical work. The simulation model included sub models of the passenger compartment, air-handling unit, Air Conditioning (AC) system, engine and engine cooling system. A real-world representative test cycle, which included tests in cold, intermediate and warm conditions, was used for evaluation. In general, few single energy saving measures could reduce the energy use significantly. The measures with most potential were increased blower efficiency with a reduction of 46% of the electrical work and increased AC-system disengage temperature with a reduction of 27% of the mechanical work. These results show that the operation of the climate control system had a large effect on the energy use, especially compared to the required heating and cooling of the passenger compartment. As a result energy saving measures need to address how heating and cooling is generated before reducing the heat flow into the passenger compartment.

  19. How deep is the antinucleon optical potential at FAIR energies

    International Nuclear Information System (INIS)

    Gaitanos, T.; Kaskulov, M.; Lenske, H.

    2011-01-01

    The key question in the interaction of antinucleons in the nuclear medium concerns the deepness of the antinucleon-nucleus optical potential. In this work we study this task in the framework of the non-linear derivative (NLD) model which describes consistently bulk properties of nuclear matter and Dirac phenomenology of nucleon-nucleus interactions. We apply the NLD model to antinucleon interactions in nuclear matter and find a strong decrease of the vector and scalar self-energies in energy and density and thus a strong suppression of the optical potential at zero momentum and, in particular, at FAIR energies. This is in agreement with available empirical information and, therefore, resolves the issue concerning the incompatibility of G-parity arguments in relativistic mean-field (RMF) models. We conclude the relevance of our results for the future activities at FAIR.

  20. An evaluation of wind energy potential at Kati Bandar, Pakistan

    Energy Technology Data Exchange (ETDEWEB)

    Ullah, Irfan [Department of Mechanical Engineering, NWFP University of Engineering and Technology, Peshawar (Pakistan); Chaudhry, Qamar-uz-Zaman [Pakistan Meteorological Department, Sector H-8/2, Islamabad (Pakistan); Chipperfield, Andrew J. [Computational Engineering and Design Group, School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ (United Kingdom)

    2010-02-15

    As a developing nation of energy-starved people, Pakistan urgently needs new sources of affordable, clean energy. Wind energy is potentially attractive because of its low environmental impact and sustainability. This work aims to investigate the wind power production potential of sites in south-eastern Pakistan. Wind speed data measured over a one-year period at a typical site on the south-east coast of Pakistan are presented. Frequency distributions of wind speed and wind power densities at three heights, seasonal variations of speed, and estimates of power likely to be produced by commercial turbines are included. The site investigated is found to be a class 4 wind power site with annual average wind speed of 7.16 m/s and power density of 414 W/m{sup 2} at 50 m height. The site is, therefore, likely to be suitable for wind farms as well as small, stand-alone systems. (author)

  1. Turkey's High Temperature Geothermal Energy Resources and Electricity Production Potential

    Science.gov (United States)

    Bilgin, Ö.

    2012-04-01

    Turkey is in the first 7 countries in the world in terms of potential and applications. Geothermal energy which is an alternative energy resource has advantages such as low-cost, clean, safe and natural resource. Geothermal energy is defined as hot water and steam which is formed by heat that accumulated in various depths of the Earth's crust; with more than 20oC temperature and which contain more than fused minerals, various salts and gases than normal underground and ground water. It is divided into three groups as low, medium and high temperature. High-temperature fluid is used in electricity generation, low and medium temperature fluids are used in greenhouses, houses, airport runways, animal farms and places such as swimming pools heating. In this study high temperature geothermal fields in Turkey which is suitable for electricity production, properties and electricity production potential was investigated.

  2. Recognising the potential for renewable energy heating and cooling

    International Nuclear Information System (INIS)

    Seyboth, Kristin; Beurskens, Luuk; Langniss, Ole; Sims, Ralph E.H.

    2008-01-01

    Heating and cooling in the industrial, commercial, and domestic sectors constitute around 40-50% of total global final energy demand. A wide range of renewable energy heating and cooling (REHC) technologies exists but they are presently only used to meet around 2-3% of total world demand (excluding from traditional biomass). Several of these technologies are mature, their markets are growing, and their costs relative to conventional heating and cooling systems continue to decline. However, in most countries, policies developed to encourage the wider deployment of renewable electricity generation, transport biofuels and energy efficiency have over-shadowed policies aimed at REHC technology deployment. This paper, based on the findings of the International Energy Agency publication Renewables for Heating and Cooling-Untapped Potential, outlines the present and future markets and compares the costs of providing heating and cooling services from solar, geothermal and biomass resources. It analyses current policies and experiences and makes recommendations to support enhanced market deployment of REHC technologies to provide greater energy supply security and climate change mitigation. If policies as successfully implemented by the leading countries were to be replicated elsewhere (possibly after modification to better suit local conditions), there would be good potential to significantly increase the share of renewable energy in providing heating and cooling services

  3. Energy storage: potential analysis is still on the way

    International Nuclear Information System (INIS)

    Signoret, Stephane; Dejeu, Mathieu; Deschaseaux, Christelle; De Santis, Audrey; Cygler, Clement; Petitot, Pauline

    2014-01-01

    A set of articles gives an overview of the status and current evolutions of the energy storage sector. The different technologies (flywheel, lithium-ion batteries, NaS or Zebra batteries, compressed air energy storage or CAES, 2. generation CAES, pump storage power plants or PSP) have different applications areas, and also different technological maturity levels. PSPs have probably the best potential nowadays, but investors must be supported. In an interview, a member of the CNRS evokes the main researches, the obstacles in the development of solar thermodynamic plants, technology transfers, and the potential of hydrogen for massive energy storage. An article outlines the need to develop the battery market. Several technological examples and experiments are then presented: Nice Grid (storage at the source level), FlyProd (energy storage by flywheel). An article then addresses the issue of heat storage, notably in a situation of energy co-generation. Researches and prototype development are then presented, the objective of which is to obtain an adiabatic CAES. The last articles address the development of hydrogen to store energy (technologies) and a first technological demonstrator

  4. Potential of hydrogen production from wind energy in Pakistan

    International Nuclear Information System (INIS)

    Uqaili, M. A.; Harijan, K.; Memon, M.

    2007-01-01

    The transport sector consumes about 34% of the total commercial energy consumption in Pakistan. About 97% of fuel used in this sector is oil and the remaining 3% is CNG and electricity. The indigenous reserves of oil and gas are limited and the country is heavily dependent on the import of oil. The oil import bill is serious strain on the country's economy. The production, transportation and consumption of fossil fuels also degrade the environment. Therefore, it is important to explore the opportunities for clean renewable energy for long-term energy supply in the transport sector. Sindh, the second largest province of Pakistan, has about 250 km long coastline. The estimated average annual wind speed at 50 m height at almost all sites is about 6-7 m/s, indicating that Sindh has the potential to effectively utilize wind energy source for power generation and hydrogen production. A system consisting of wind turbines coupled with electrolyzers is a promising design to produce hydrogen. This paper presents an assessment of the potential of hydrogen production from wind energy in the coastal area of Sindh, Pakistan. The estimated technical potential of wind power is 386 TWh per year. If the wind electricity is used to power electrolyzers, 347.4 TWh hydrogen can be produced annually, which is about 1.2 times the total energy consumption in the transport sector of Pakistan in 2005. The substitution of oil with renewable hydrogen is essential to increase energy independence, improve domestic economies, and reduce greenhouse gas and other harmful emissions

  5. U.S. Building-Sector Energy Efficiency Potential

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Rich; Borgeson, Sam; Koomey, Jon; Biermayer, Peter

    2008-09-30

    This paper presents an estimate of the potential for energy efficiency improvements in the U.S. building sector by 2030. The analysis uses the Energy Information Administration's AEO 2007 Reference Case as a business-as-usual (BAU) scenario, and applies percentage savings estimates by end use drawn from several prior efficiency potential studies. These prior studies include the U.S. Department of Energy's Scenarios for a Clean Energy Future (CEF) study and a recent study of natural gas savings potential in New York state. For a few end uses for which savings estimates are not readily available, the LBNL study team compiled technical data to estimate savings percentages and costs of conserved energy. The analysis shows that for electricity use in buildings, approximately one-third of the BAU consumption can be saved at a cost of conserved energy of 2.7 cents/kWh (all values in 2007 dollars), while for natural gas approximately the same percentage savings is possible at a cost of between 2.5 and 6.9 $/million Btu. This cost-effective level of savings results in national annual energy bill savings in 2030 of nearly $170 billion. To achieve these savings, the cumulative capital investment needed between 2010 and 2030 is about $440 billion, which translates to a 2-1/2 year simple payback period, or savings over the life of the measures that are nearly 3.5 times larger than the investment required (i.e., a benefit-cost ratio of 3.5).

  6. Technical and Economic Potential of Distributed Energy Storages for the Integration of Renewable Energy

    DEFF Research Database (Denmark)

    Sveinbjörnsson, Dadi Þorsteinn; Trier, Daniel; Hansen, Kenneth

    Very high penetration of fluctuating renewable energy sources can lead to new challenges in balancing energy supply and demand in future energy systems. This work, carried out as a part of Annex 28 of the IEA ECES programme, addresses this. The aim of the study is to identify which role decentral...... indicate that sector coupling along with an intelligent choice of distributed energy storage technologies can enable the integration of large shares of fluctuating renewable energy in an energy efficient and cost-effective way.......Very high penetration of fluctuating renewable energy sources can lead to new challenges in balancing energy supply and demand in future energy systems. This work, carried out as a part of Annex 28 of the IEA ECES programme, addresses this. The aim of the study is to identify which role...... decentralised energy storages (DES) should play in integrating fluctuating renewable energy sources. The technical and economic potential for DES solutions is quantified using energy system modelling, and it is identified which DES technologies have the largest total (technical and economic) potential. For this...

  7. Study of the renewable energy potential and development in Alsace

    International Nuclear Information System (INIS)

    2016-01-01

    This report is part of a study which aimed at assessing the possibility of a renewable energy production equal to or greater than Alsace energy production between 2020 and 2050. It comprised an analysis of potentials and deadlocks for the development of each renewable energy. After an overview of renewable energy production by the end of 2012, the report addresses the different sectors (solar, biomass fuel, geothermal, heat recovery, aero-thermal, wind, hydroelectricity, methanization, agricultural fuels, transports). For each of them, it proposes assessments for the different specific technical resources and processes. Then, after a synthesis of the obtained maximum theoretical resources, it reports the development of three scenarios (a trend-based one, a maximum one, and a proactive one) while addressing each resource within them

  8. RUSTEC: Greening Europe's energy supply by developing Russia's renewable energy potential

    International Nuclear Information System (INIS)

    Boute, Anatole; Willems, Patrick

    2012-01-01

    The North-West of Russia is characterized by a large renewable energy resource base in geographic proximity to the EU. At the same time, EU Member States are bound by mandatory renewable energy targets which could prove to be costly to achieve in the current budgetary context and which often face strong local opposition. Directive 2009/28/EC on Renewable Energy makes it possible for Member States to achieve their targets by importing electricity produced from renewable energy sources from non-EU countries. So far, most attention has been on the Mediterranean Solar Plan or Desertec. An EU–Russia Renewable Energy Plan or RUSTEC – being based on onshore wind/biomass/hydro energy and on-land interconnection, rather than solar power and subsea lines – could present a cost-efficient and short-term complement to Desertec. This article examines the political, geopolitical, economic, social and legal challenges and opportunities of exporting “green” energy from Russia to the EU. It argues that EU–Russian cooperation in the renewable energy field would present a win-win situation: Member States could achieve their targets on the basis of Russia's renewable energy potential, while Russia could begin to develop a national renewable energy industry without risking potential price increases for domestic consumers—a concern of great political sensitivity in Russia. - Highlights: ► Russia has a huge renewable energy potential in geographic proximity to the EU. ► This potential could help the EU decarbonize its electricity supply at least cost.► EU–Russia green energy export is a win-win situation but lacks political attention.► RUSTEC could be a short-term and cost-efficient complement to Desertec. ► RUSTEC would diversify EU energy imports/Russian exports and stimulate innovation.

  9. Potential for renewable energy jobs in the Middle East

    International Nuclear Information System (INIS)

    Zwaan, Bob van der; Cameron, Lachlan; Kober, Tom

    2013-01-01

    Based on employment factors derived from a recent review of publications investigating opportunities for work associated with the diffusion of renewable energy technology, we here present an analysis of the potential for renewable energy jobs in the Middle East. We use energy system optimisation results from the regionally disaggregated TIAM-ECN model as input to our study. This integrated assessment model is utilised to inspect the energy technology requirements for meeting a stringent global climate policy that achieves a stabilisation of greenhouse gas concentrations in the atmosphere with a maximum additional radiative forcing of 2.9 W/m 2 . This climate control target implies a massive deployment of renewable energy in the Middle East, with wind and solar power accounting for approximately 60% of total electricity supply in 2050: 900 TWh of an overall level of 1525 TWh would be generated from 210 GW of installed renewable energy capacity by the middle of the century. For this pervasive renewables diffusion scenario for the Middle East we estimate a total required local work force of ultimately about 155,000 direct and 115,000 indirect jobs, based on assumptions regarding which components of the respective wind and solar energy technologies can be manufactured in the region itself. All jobs generated through installation and O and M activities are assumed to be domestic. - Highlights: • An analysis of the potential for renewable energy jobs in the Middle East is presented. • With the TIAM-ECN model we inspect the technology requirements for meeting a radiative forcing of 2.9 W/m 2 . • Wind and solar power account for approximately 60% of total electricity supply in 2050. • We estimate a total required local work force of ultimately about 155,000 direct and 115,000 indirect jobs. • Manufacturing jobs are assumed to be partly local, while installation and O and M jobs are all domestic

  10. Ab initio study of the compound-energy modeling of multisublattice structures: The (hP6) Ni{sub 2}In-type intermetallics of the Ni–In–Sn system

    Energy Technology Data Exchange (ETDEWEB)

    Ramos de Debiaggi, S., E-mail: susana.ramos@fain.uncoma.edu.ar [Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas – CONICET-UNCo (Argentina); González Lemus, N.V. [Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); Deluque Toro, C. [Grupo de Nuevos Materiales, Universidad de la Guajira, Riohacha (Colombia); Fernández Guillermet, A. [CONICET - Instituto Balseiro, Centro Atómico Bariloche, Avda. Bustillo 9500, 8400 Bariloche (Argentina)

    2015-01-15

    Highlights: • A DFT study of the compounds involved in CALPHAD modeling of the Ni–In–Sn (hP6) phase. • Several three-sublattice compounds of Ni, In, Sn and vacancies are studied ab initio. • Structural, cohesive and thermodynamic properties and the electronic DOS are reported. • Trends in calculated properties are correlated with changes in electronic structure. • A picture of the chemical bonding trends for these s-p/d type compounds is discussed. - Abstract: The thermodynamic modeling of non-stoichiometric, multisublattice intermetallic phases using the Compound-Energy Formalism (CEF) involves the determination of parameters representing the Gibbs energy (G{sub m}) of binary compounds, the so-called “end-member compounds” (EMCs), which are often metastable or hypothetical. In current CALPHAD (i.e., “Calculation of Phase Diagrams”) work, these quantities are treated as free parameters to be determined by searching for the best fit to the available information in the optimization procedure. The general purpose of this paper is to propose a theoretical approach to the study of the EMCs which makes use of density-functional-theory (DFT) ab initio calculations. The present method is applied to the EMCs involved in the CEF modeling of the non-stoichiometric (hP6) Ni{sub 2}In-structure type phase of the Ni–In and Ni–In–Sn systems using the three-sublattice models (Ni){sub 1}(Ni,Va){sub 1}(In,Ni){sub 1} and (Ni,Va){sub 1}(Ni,Va){sub 1}(In,Ni,Sn){sub 1}, respectively. By means of systematic ab initio projected augmented waves (PAW) calculations using the VASP code we study the EMCs involved in the CEF formulations of the G{sub m} for this phase in the binary and the ternary systems. Specifically, we study the twelve EMCs corresponding to the following sublattice occupations: (Ni){sub 1}(Ni){sub 1}(In){sub 1}, which is usually described as Ni:Ni:In (i.e., a compound with formula “Ni{sub 2}In”), Ni:Ni:Ni (i.e., “Ni{sub 3}”), Ni:Ni:Sn (

  11. Ab initio study of the compound-energy modeling of multisublattice structures: The (hP6) Ni2In-type intermetallics of the Ni–In–Sn system

    International Nuclear Information System (INIS)

    Ramos de Debiaggi, S.; González Lemus, N.V.; Deluque Toro, C.; Fernández Guillermet, A.

    2015-01-01

    Highlights: • A DFT study of the compounds involved in CALPHAD modeling of the Ni–In–Sn (hP6) phase. • Several three-sublattice compounds of Ni, In, Sn and vacancies are studied ab initio. • Structural, cohesive and thermodynamic properties and the electronic DOS are reported. • Trends in calculated properties are correlated with changes in electronic structure. • A picture of the chemical bonding trends for these s-p/d type compounds is discussed. - Abstract: The thermodynamic modeling of non-stoichiometric, multisublattice intermetallic phases using the Compound-Energy Formalism (CEF) involves the determination of parameters representing the Gibbs energy (G m ) of binary compounds, the so-called “end-member compounds” (EMCs), which are often metastable or hypothetical. In current CALPHAD (i.e., “Calculation of Phase Diagrams”) work, these quantities are treated as free parameters to be determined by searching for the best fit to the available information in the optimization procedure. The general purpose of this paper is to propose a theoretical approach to the study of the EMCs which makes use of density-functional-theory (DFT) ab initio calculations. The present method is applied to the EMCs involved in the CEF modeling of the non-stoichiometric (hP6) Ni 2 In-structure type phase of the Ni–In and Ni–In–Sn systems using the three-sublattice models (Ni) 1 (Ni,Va) 1 (In,Ni) 1 and (Ni,Va) 1 (Ni,Va) 1 (In,Ni,Sn) 1 , respectively. By means of systematic ab initio projected augmented waves (PAW) calculations using the VASP code we study the EMCs involved in the CEF formulations of the G m for this phase in the binary and the ternary systems. Specifically, we study the twelve EMCs corresponding to the following sublattice occupations: (Ni) 1 (Ni) 1 (In) 1 , which is usually described as Ni:Ni:In (i.e., a compound with formula “Ni 2 In”), Ni:Ni:Ni (i.e., “Ni 3 ”), Ni:Ni:Sn (“Ni 2 Sn”), Ni:Va:In (i.e., “NiIn”), Ni:Va:Ni (i

  12. Potential of forestry biomass for energy in economies in transition

    International Nuclear Information System (INIS)

    Apalovic, R.

    1995-01-01

    A rapid increase in the world's population, the gradual exhaustion of fossil fuels and serious ecological problems are making developed countries more attentive to the utilization of renewable energy sources, mainly biomass, which should form part of the global energy mix during the twenty-first century. The economies in transition have been experiencing a transformation of their political, economic and social systems and a modernization of their industry, including the energy industry. Energy supply in the transition economies is based on coal, oil, gas and nuclear power. Of the renewable sources, only hydroelectric power is utilized to any significant extent. The forest biomass resources of these economies are quantified in this paper. The economies in transition have a big potential for biomass from forestry and timber industry wastes and agricultural wastes that are not being utilized and could become a source of energy. So far, biomass is used as a source of energy in only small amounts in the wood and pulp industries and as fuelwood in forestry. The governments of some countries (the Czech Republic, Hungary and Slovakia) have energy plans through the year 2010 that aim to develop renewable energy sources. Economic, institutional, technical and other barriers to the development of renewable sources and their utilization are analysed in this paper and some remedies are proposed. In cooperation with countries such as Austria, Denmark, Sweden, Finland, the United States of America and others, which have achieved remarkable results in the utilization of biomass for energy, it would be possible for the transition economies to quickly develop the technological know-how needed to satisfy the demand for energy of approximately 350 million inhabitants. (author)

  13. Potential of forestry biomass for energy in economies in transition

    Energy Technology Data Exchange (ETDEWEB)

    Apalovic, R [State Forest Products Research Institute and Slovak Biomass Association, Bratislava (Slovakia)

    1995-12-01

    A rapid increase in the world`s population, the gradual exhaustion of fossil fuels and serious ecological problems are making developed countries more attentive to the utilization of renewable energy sources, mainly biomass, which should form part of the global energy mix during the twenty-first century. The economies in transition have been experiencing a transformation of their political, economic and social systems and a modernization of their industry, including the energy industry. Energy supply in the transition economies is based on coal, oil, gas and nuclear power. Of the renewable sources, only hydroelectric power is utilized to any significant extent. The forest biomass resources of these economies are quantified in this paper. The economies in transition have a big potential for biomass from forestry and timber industry wastes and agricultural wastes that are not being utilized and could become a source of energy. So far, biomass is used as a source of energy in only small amounts in the wood and pulp industries and as fuelwood in forestry. The governments of some countries (the Czech Republic, Hungary and Slovakia) have energy plans through the year 2010 that aim to develop renewable energy sources. Economic, institutional, technical and other barriers to the development of renewable sources and their utilization are analysed in this paper and some remedies are proposed. In cooperation with countries such as Austria, Denmark, Sweden, Finland, the United States of America and others, which have achieved remarkable results in the utilization of biomass for energy, it would be possible for the transition economies to quickly develop the technological know-how needed to satisfy the demand for energy of approximately 350 million inhabitants. (author) 6 refs, 4 figs, 4 tabs

  14. Nuclear energy role and potential for global sustainable development

    International Nuclear Information System (INIS)

    Ujita, H.; Matsui, K.

    2006-01-01

    The long-term energy supply simulation that optimizes the energy system cost until 2100 for the world is being performed, by using the energy module of GRAPE model, where energy demand under the C02 emission constraint etc. is assumed. The model has been taken up for the trial calculation in I PCC the third report . Role and potential of nuclear energy system in the energy options is discussed here from the viewpoint of sustainable development with protecting from global warming. Taking the effort for energy conservation as major premise, carbon-sequestration for fossil fuel, renewable energy and nuclear energy should be altogether developed under the C02 constraint. Especially, fast breeder reactor will be attached importance to, as the 22nd century is approaching, due to its carbon free and resource limitless features when the nuclear generation cost is cheap as a current light water reactor level. It takes time around 30 years in order for breeding of Pu, a fast breeder reactor will begin to be introduced from around 2030. If the period for the technology establish of nuclear fuel cycle is assumed to be 30 years, it is necessary to start technical development right now. If the Kyoto Protocol, the emission constraint on only the developed countries, is extended in 21st century, it will promote the growth of nuclear power in the developed countries in the first half of the century. After 2050, the developing countries will face the shortage of uranium and plutonium. Carbon emission constraint should be covered all countries in the World not only for the developed countries but also for the developing countries. Therefore, it is important that the developing countries will use nuclear power effectively from the viewpoint of harmonization of energy growth and global environment. The policy that nuclear power is considered as Clean Development Mechanism would mitigate such global warming problems

  15. Ab initio study on the reaction between uranium and O2

    International Nuclear Information System (INIS)

    Shuai Maobing; Zhao Pengji; Tian Anmin

    2000-08-01

    Optimized geometries, total energies and electronic structures of some gaseous atoms and molecules of uranium-oxygen system are calculated with harmonic vibration analysis using ab initio method. The potential energy surfaces (PESs) of the uranium oxidation process are also constructed. The calculated optimized geometries, infrared vibrational frequencies and the first ionized potential energies are in well accordance with available experimental data. Although U6p, U7s and U6d valence orbital electrons take part in the formation of U - O bond, the U5f electrons play an dominant role in this process and because the energies of U5f, U6d, U7s and Uds atomic orbitals are close to each other, these orbitals may hybrid and interact with O2p orbital, simultaneously, to form molecular orbitals of uranium oxides. The PESs show that different reaction modes result in different product geometries

  16. Embedded atom approach for gold–silicon system from ab initio

    Indian Academy of Sciences (India)

    In the present paper, an empirical embedded atom method (EAM) potential for gold–silicon (Au–Si) is developed by fitting to ab initio force (the 'force matching' method) and experimental data. The force database is generated within ab initio molecular dynamics (AIMD). The database includes liquid phase at various ...

  17. Potential for renewable energy jobs in the Middle East

    Energy Technology Data Exchange (ETDEWEB)

    Van der Zwaan, B.; Cameron, L.; Kober, T. [Energy research Centre of the Netherlands ECN, Policy Studies, Radarweg 60, 1043 NT, Amsterdam (Netherlands)

    2013-09-15

    Based on employment factors derived from a recent review of publications investigating opportunities for work associated with the diffusion of renewable energy technology, we here present an analysis of the potential for renewable energy jobs in the Middle East. We use energy system optimisation results from the regionally disaggregated TIAM-ECN model as input to our study. This integrated assessment model is utilised to inspect the energy technology requirements for meeting a stringent global climate policy that achieves a stabilisation of greenhouse gas concentrations in the atmosphere with a maximum additional radiative forcing of 2.9 W/m{sup 2}. This climate control target implies a massive deployment of renewable energy in the Middle East, with wind and solar power accounting for approximately 60% of total electricity supply in 2050: 900 TWh of an overall level of 1525 TWh would be generated from 210 GW of installed renewable energy capacity by the middle of the century. For this pervasive renewables diffusion scenario for the Middle East we estimate a total required local work force of ultimately about 155,000 direct and 115,000 indirect jobs, based on assumptions regarding which components of the respective wind and solar energy technologies can be manufactured in the region itself. All jobs generated through installation and O and M activities are assumed to be domestic.

  18. Contracting of energy services in Switzerland. Development, effects, market potentials

    International Nuclear Information System (INIS)

    Muggli, C.; Baumgartner, W.; Kohn, L.

    1999-06-01

    The authors of this detailed report first define the contracting of energy services, this new reality of the market place, and analyse its current status in Switzerland. Contracting is mainly to be understood as the delegation of certain energy-related services by a company. The total investment for the operated energy systems considered by the study is about 120 millions USD, with an installed power of 160 MW. This market is highly unhomogeneous and is the answer to various goals. Globally, it brings a more efficient use of energy, including a more frequent involvement of renewable energy sources, along with a lower risk and significant advantages for all contractors. That is the reason for the energy policy authority to recommend contracting. The report goes on with the analysis of the factors leading the chief executives to consider contracting of energy services, or on the contrary to exclude it. The authors estimate the realistic potential market for contracting in Switzerland to 650 millions USD for the period 1999-2004. They conclude by giving recommendations which should result in an acceleration of the contracting's development on the market place

  19. Performance-based potential for residential energy efficiency

    Energy Technology Data Exchange (ETDEWEB)

    Performance-based potential for residential energy efficiency

    2013-01-15

    Energy performance contracts (EPCs) have proven an effective mechanism for increasing energy efficiency in nearly all sectors of the economy since their introduction nearly 30 years ago. In the modern form, activities undertaken as part of an EPC are scoped and implemented by experts with specialized technical knowledge, financed by commercial lenders, and enable a facility owner to limit risk and investment of time and resources while receiving the rewards of improved energy performance. This report provides a review of the experiences of the US with EPCs and discusses the possibilities for the residential sector to utilize EPCs. Notably absent from the EPC market is the residential segment. Historically, research has shown that the residential sector varies in several key ways from markets segments where EPCs have proven successful, including: high degree of heterogeneity of energy use characteristics among and within households, comparatively small quantity of energy consumed per residence, limited access to information about energy consumption and savings potential, and market inefficiencies that constrain the value of efficiency measures. However, the combination of recent technological advances in automated metering infrastructure, flexible financing options, and the expansion of competitive wholesale electricity markets to include energy efficiency as a biddable supply-side resource present an opportunity for EPC-like efforts to successfully engage the residential sector, albeit following a different model than has been used in EPCs traditionally.(Author)

  20. Energy potential of fruit tree pruned biomass in Croatia

    Energy Technology Data Exchange (ETDEWEB)

    Bilandzija, N.; Voca, N.; Kricka, T.; Martin, A.; Jurisic, V.

    2012-11-01

    The world's most developed countries and the European Union (EU) deem that the renewable energy sources should partly substitute fossil fuels and become a bridge to the utilization of other energy sources of the future. This paper will present the possibility of using pruned biomass from fruit cultivars. It will also present the calculation of potential energy from the mentioned raw materials in order to determine the extent of replacement of non-renewable sources with these types of renewable energy. One of the results of the intensive fruit-growing process, in post pruning stage, is large amount of pruned biomass waste. Based on the calculated biomass (kg ha{sup 1}) from intensively grown woody fruit crops that are most grown in Croatia (apple, pear, apricots, peach and nectarine, sweet cherry, sour cherry, prune, walnut, hazelnut, almond, fig, grapevine, and olive) and the analysis of combustible (carbon 45.55-49.28%, hydrogen 5.91-6.83%, and sulphur 0.18-0.21%) and non-combustible matters (oxygen 43.34-46.6%, nitrogen 0.54-1.05%, moisture 3.65-8.83%, ashes 1.52-5.39%) with impact of lowering the biomass heating value (15.602-17.727 MJ kg{sup 1}), the energy potential of the pruned fruit biomass is calculated at 4.21 PJ. (Author) 31 refs.