Science.gov

Sample records for potential energy curve

  1. Potential Energy Curves for CO

    NASA Technical Reports Server (NTRS)

    Tobias, Irwin; Fallon, Robert J.; Vanderslice, Joseph T.

    1960-01-01

    Potential energy curves for the Chi (sup 1) Epsilon (sup plus), alpha (sup 3) II (sub r), alpha prime (sup 3) epsilon (sup plus), d (sup 3) delta, e (sup 3) Epsilon (sup minus), Alpha (sup 1) II, and Beta (sup 1) Epsilon (sup plus), electronic states of the CO molecule have been calculated by the Rydberg-Klein-Rees method. The curve for the A III state will have to bend sharply in the range between 1.9 and 2.1 angstroms or it will have to pass through a maximum to reach the proper dissociation limit.

  2. Potential Energy Curves of Hydrogen Fluoride

    NASA Technical Reports Server (NTRS)

    Fallon, Robert J.; Vanderslice, Joseph T.; Mason, Edward A.

    1960-01-01

    Potential energy curves for the X(sup 1)sigma+ and V(sup 1)sigma+ states of HF and DF have been calculated by the Rydberg-Klein-Rees method. The results calculated from the different sets of data for HF and DF are found to be in very good agreement. The theoretical results of Karo are compared to the experimental results obtained here.

  3. Global Expression for Representing Diatomic Potential-Energy Curves

    NASA Technical Reports Server (NTRS)

    Ferrante, John; Schlosser, Herbert; Smith, John R.

    1991-01-01

    A three-parameter expression that gives an accurate fit to diatomic potential curves over the entire range of separation for charge transfers between 0 and 1. It is based on a generalization of the universal binding-energy relation of Smith et al. (1989) with a modification that describes the crossover from a partially ionic state to the neutral state at large separations. The expression is tested by comparison with first-principles calculations of the potential curves ranging from covalently bonded to ionically bonded. The expression is also used to calculate spectroscopic constants form a curve fit to the first-principles curves. A comparison is made with experimental values of the spectroscopic constants.

  4. N2(+) bound quartet and sextet state potential energy curves

    NASA Technical Reports Server (NTRS)

    Partridge, H.; Bauschlicher, C. W., Jr.; Stallcop, J. R.

    1985-01-01

    The N2(+) potential energies have been determined from a complete active space self-consistent field calculation with active 2s and 2p electrons. A (6s 4p 3d 1f) Gaussian basis set was used together with additional higher angular momentum and diffuse functions. The calculated potential energy curves for the states 4Sigma(mu)(+), 4Pi(g), and 6Sigma(g)(+), for which there are no spectroscopic observations, are presented. The corresponding spectroscopic constants have been determined from a polynomial curve fit to the computed energies near the well minima and are shown. The 6Sigma(g)(+) state is found to be significantly bound, with a minimum at 1.72 A.

  5. Spectroscopic constants and potential energy curves of yttrium carbide (YC).

    PubMed

    Suo, Bingbing; Balasubramanian, Krishnan

    2007-06-14

    The potential energy curves of the low-lying electronic states of yttrium carbide (YC) and its cation are calculated at the complete active space self-consistent field and the multireference single and double excitation configuration interaction (MRSDCI) levels of theory. Fifteen low-lying electronic states of YC with different spin and spatial symmetries were identified. The X (4)Sigma- state prevails as the ground state of YC, and a low-lying excited A (4)Pi state is found to be 1661 cm(-1) higher at the MRSDCI level. The computations of the authors support the assignment of the observed spectra to a B (4)Delta(Omega=72)<--A (4)Pi(Omega=52) transition with a reinterpretation that the A (4)Pi state is appreciably populated under the experimental conditions as it is less than 2000 cm(-1) of the X (4)Sigma- ground state, and the previously suggested (4)Pi ground state is reassigned to the first low-lying excited state of YC. The potential energy curves of YC+ confirm a previous prediction by Seivers et al. [J. Chem. Phys. 105, 6322 (1996)] that the ground state of YC+ is formed through a second pathway at higher energies. The calculated ionization energy of YC is 6.00 eV, while the adiabatic electron affinity is 0.95 eV at the MRSDCI level. The computed ionization energy of YC and dissociation energy of YC+ confirm the revised experimental estimates provided by Seivers et al. although direct experimental measurements yielded results with greater errors due to uncertainty in collisional cross sections for YC+ formation.

  6. Spectroscopic constants and potential energy curves of yttrium carbide (YC)

    NASA Astrophysics Data System (ADS)

    Suo, Bingbing; Balasubramanian, Krishnan

    2007-06-01

    The potential energy curves of the low-lying electronic states of yttrium carbide (YC) and its cation are calculated at the complete active space self-consistent field and the multireference single and double excitation configuration interaction (MRSDCI) levels of theory. Fifteen low-lying electronic states of YC with different spin and spatial symmetries were identified. The XΣ-4 state prevails as the ground state of YC, and a low-lying excited AΠ4 state is found to be 1661cm-1 higher at the MRSDCI level. The computations of the authors support the assignment of the observed spectra to a BΔ4(Ω =7/2)←AΠ4(Ω=5/2) transition with a reinterpretation that the AΠ4 state is appreciably populated under the experimental conditions as it is less than 2000cm-1 of the XΣ-4 ground state, and the previously suggested Π4 ground state is reassigned to the first low-lying excited state of YC. The potential energy curves of YC + confirm a previous prediction by Seivers et al. [J. Chem. Phys. 105, 6322 (1996)] that the ground state of YC+ is formed through a second pathway at higher energies. The calculated ionization energy of YC is 6.00eV, while the adiabatic electron affinity is 0.95eV at the MRSDCI level. The computed ionization energy of YC and dissociation energy of YC+ confirm the revised experimental estimates provided by Seivers et al. although direct experimental measurements yielded results with greater errors due to uncertainty in collisional cross sections for YC+ formation.

  7. Potential energy curves and collision integrals of air components

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Stallcop, James R.; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances with an emphasis on the accuracy that is obtainable. Results for interactions, e.g. N+N, N+O, O+O, and H+N2 will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

  8. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer.

    PubMed

    Bytautas, Laimutis; Ruedenberg, Klaus

    2008-06-01

    A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion.

  9. Potential Energy Curves for Excited States of the Hydrogen-Antihydrogen System

    SciTech Connect

    Sharipov, V.; Labzowsky, L.; Plunien, G.

    2006-09-08

    The potential energy curves for the hydrogen-antihydrogen (HH) system in states with a leptonic orbital angular momentum projection {lambda}=0, 1, 2, 6, and 30 are presented. Within the framework of the adiabatic picture, explicitly correlated Gaussians are used as basis functions which describe accurately the hydrogen-antihydrogen interaction. The critical internuclear distances where the system transforms into positronium and protonium atoms are found. Adiabatic corrections to the potential energy curves are also estimated.

  10. Potential energy curves for excited states of the hydrogen-antihydrogen system.

    PubMed

    Sharipov, V; Labzowsky, L; Plunien, G

    2006-09-01

    The potential energy curves for the hydrogen-antihydrogen (HH) system in states with a leptonic orbital angular momentum projection Lambda=0, 1, 2, 6, and 30 are presented. Within the framework of the adiabatic picture, explicitly correlated Gaussians are used as basis functions which describe accurately the hydrogen-antihydrogen interaction. The critical internuclear distances where the system transforms into positronium and protonium atoms are found. Adiabatic corrections to the potential energy curves are also estimated.

  11. Helium-antihydrogen interaction: the Born-Oppenheimer potential energy curve.

    PubMed

    Strasburger, Krzysztof; Chojnacki, Henryk

    2002-04-22

    The interaction of atomic antihydrogen with helium has been studied within the Born-Oppenheimer approximation. The linear combination of explicitly correlated Gaussian functions was used as the ansatz for the wave function of light particles. The potential energy curve with the minimum at 3.63 bohr and the barrier at 2.42 bohr has been obtained.

  12. Potential Energy Curves and Collisions Integrals of Air Components. 2; Interactions Involving Ionized Atoms

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances in scattering calculations with an emphasis on the accuracy that is obtainable. Results for interactions of the atoms and ionized atoms of nitrogen and oxygen will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.

  13. A study of potential energy curves from the model space quantum Monte Carlo method

    SciTech Connect

    Ohtsuka, Yuhki; Ten-no, Seiichiro

    2015-12-07

    We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.

  14. Accurate one-dimensional potential energy curve of the linear (H2)2 cluster

    NASA Astrophysics Data System (ADS)

    Tung, Wei-Cheng; Pavanello, Michele; Adamowicz, Ludwik

    2010-09-01

    We present a sub-0.3 K accuracy, ground-state one-dimensional potential energy curve of the metastable linear configuration of the (H2)2 cluster calculated exclusively with explicitly correlated Gaussian functions with shifted centers. The H2 internuclear distance is kept at the isolated H2 vibrational ground-state average value of 1.448 736 bohr and the intermonomer separation is varied between 2 and 100 bohrs. The analytical gradient of the energy with respect to the nonlinear parameters of the Gaussians (i.e., the exponents and the coordinates of the shifts) has been employed in the variational optimization of the wave function. Procedures for enlarging the basis set and for adjusting the centers of the Gaussians to the varying intermonomer separation have been developed and used in the calculations.

  15. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

    NASA Astrophysics Data System (ADS)

    Goel, Satyender; Masunov, Artëm E.

    2008-12-01

    We investigate gas-phase neutral and cationic hydrides formed by 3d transition metals from Sc to Cu with density functional theory (DFT) methods. The performance of two exchange-correlation functionals, Boese-Martin for kinetics (BMK) and Tao-Perdew-Staroverov-Scuseria (TPSS), in predicting bond lengths and energetics, electronic structures, dipole moments, and ionization potentials is evaluated in comparison with available experimental data. To ensure a unique self-consistent field (SCF) solution, we use stability analysis, Fermi smearing, and continuity analysis of the potential energy curves. Broken-symmetry approach was adapted in order to get the qualitatively correct description of the bond dissociation. We found that on average BMK predicted values of dissociation energies and ionization potentials are closer to experiment than those obtained with high level wave function theory methods. This agreement deteriorates quickly when the fraction of the Hartree-Fock exchange in DFT functional is decreased. Natural bond orbital (NBO) population analysis was used to describe the details of chemical bonding in the systems studied. The multireference character in the wave function description of the hydrides is reproduced in broken-symmetry DFT description, as evidenced by NBO analysis. We also propose a new scheme to correct for spin contamination arising in broken-symmetry DFT approach. Unlike conventional schemes, our spin correction is introduced for each spin-polarized electron pair individually and therefore is expected to yield more accurate energy values. We derive an expression to extract the energy of the pure singlet state from the energy of the broken-symmetry DFT description of the low spin state and the energies of the high spin states (pentuplet and two spin-contaminated triplets in the case of two spin-polarized electron pairs). The high spin states are build with canonical natural orbitals and do not require SCF convergence.

  16. Balanced Basis Sets in the Calculation of Potential Energy Curves for Diatomic Molecules.

    NASA Astrophysics Data System (ADS)

    Barclay, V. J.

    "Balanced" basis sets, which describe the internuclear region as well as the nuclear region, are examined in the context of an ab initio selection-extrapolation configuration -interaction method (MRD-CI). The sets are balanced by adding bond functions (BF's), which are s, p and d-type orbitals at the bond mid-point, to atomic-centred molecular basis sets, which have double and triple sets of valence -shell orbitals (DZ and TZ) and one or two sets of polarization functions (PF's). Potential energy curves and spectroscopic constants were calculated for the ground states of the hydrides H _2, OH, NaH, MgH, MH, SiH, PH, SH, HCl, and for the ionized species OH^+ and OH^{++}, and for the A^3Sigma_{u}, w^3Delta_{u} and B^3Pi_{g} excited states of N_2. The basis sets containing bond functions gave curves and constants superior to the DZP and (where calculated) TZPP results, and of quality similar to large basis set calculations in the literature. The single and double ionization potentials of OH, and the term energies of the N_2 excited states had error at the atomic asymptotes for all basis sets. The dissociation energies of the ground states of ten first-row diatomics (C_2, N_2, O_2, F_2, CN, CO, CF, NO, NF, and FO) were studied using balanced basis sets. A correlation was found to exist between the actual bond order of a species, and the number and kinds of orbitals which comprise the optimum BF. For MRD-CI diatomic calculations, the following BF's should be added to a DZP basis set (sp) (for a bond order of 1); 2(sp) (B. O. 1.5); (spd) (B. O. 2); 3(sp) (B. O. 2.5); 2(spd) (B. O. 3). The prescribed BF basis method was tested on the 26 second-row congeners Si _2, P_2, S _2, Cl_2, SiP, SiS, SiCl, PS, PCl, and ClS, and mixed-row congeners SiN, SiO, SiF, PO, PF, SF, SiC, PN, SO, ClF, CP, CS, CCl, NS, NCl, and ClO. An average error of 6% and a maximum error of 10% relative to known experimental D_{e }'s was found: compared to an average error of 18% for TZPP calculations

  17. Potential energy curves for the interaction of Ag(5s) and Ag(5p) with noble gas atoms.

    PubMed

    Loreau, J; Sadeghpour, H R; Dalgarno, A

    2013-02-28

    We investigate the interaction of ground and excited states of a silver atom with noble gases (NG), including helium. Born-Oppenheimer potential energy curves are calculated with quantum chemistry methods and spin-orbit effects in the excited states are included by assuming a spin-orbit splitting independent of the internuclear distance. We compare our results with experimentally available spectroscopic data, as well as with previous calculations. Because of strong spin-orbit interactions, excited Ag-NG potential energy curves cannot be fitted to Morse-like potentials. We find that the labeling of the observed vibrational levels has to be shifted by one unit.

  18. Potential energy curves of Li+2 from all-electron EA-EOM-CCSD calculations

    NASA Astrophysics Data System (ADS)

    Musiał, Monika; Medrek, Magdalena; Kucharski, Stanisław A.

    2015-10-01

    The electron attachment (EA) equation-of-motion coupled-cluster theory provides description of the states obtained by the attachment of an electron to the reference system. If the reference is assumed to be a doubly ionised cation, then the EA results relate to the singly ionised ion. In the current work, the above scheme is applied to the calculations of the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system. The advantage of such computational strategy relies on the fact that the closed-shell Li2 +2 reference dissociates into closed-shell fragments (Li2 +2 ⇒ Li+ + Li+), hence the RHF (restricted Hartree-Fock) function can be used as the reference in the whole range of interatomic distances. This scheme offers the first principle method without any model or effective potential parameters for the description of the bond-breaking processes. In this study, the PECs and selected spectroscopic constants for 18 electronic states of the Li+2 ion were computed and compared with experimental and other theoretical results. †In honour of Professor Sourav Pal on the occasion of an anniversary in his private and scientific life.

  19. The shape of the potential energy curves for NHN(+) hydrogen bonds and the influence of non-linearity.

    PubMed

    Majerz, Irena; Olovsson, Ivar

    2008-06-01

    The potential energy curves for proton motion in NHN(+) hydrogen bonds have been calculated to investigate whether different methods of evaluation give different results: for linear H bonds most curves calculated along the NH direction are, as expected, identical with those along NN; for intramolecular H bonds it is very important to take into account the non-linearity and the potential energy curve calculated along the NH direction can be very far from the curve correctly describing the proton transfer. Other factors which influence the proton-transfer process are steric hindrance and presence of anions which modify the proton motion. In the analysis of the proton transfer process it is very important to take changes in the structure of the rest of the molecule into account, which is connected with exchange of energy with the surroundings. Comparison of adiabatic and non-adiabatic curves shows that they are significantly different for very bent hydrogen bonds and for hydrogen bonds with steric constraints for which the proton transfer process must be accompanied with relaxation of the whole molecule. Comparison of the potential-energy curves for compounds with very short H bonds emphasizes that the term 'strong H bond' needs to be qualified. For intermolecular H bonds shortening of the bond is connected with linearization. But for intramolecular H bonds the NN distance cannot be used as the only measure of H bond strength.

  20. Potential energy curves for the ground and low-lying excited states of CuAg

    SciTech Connect

    Alizadeh, Davood; Shayesteh, Alireza E-mail: ashayesteh@ut.ac.ir; Jamshidi, Zahra E-mail: ashayesteh@ut.ac.ir

    2014-10-21

    The ground and low-lying excited states of heteronuclear diatomic CuAg are examined by multi-reference configuration interaction (MRCI) method. Relativistic effects were treated and probed in two steps. Scalar terms were considered using the spin-free DKH Hamiltonian as a priori and spin-orbit coupling was calculated perturbatively via the spin-orbit terms of the Breit-Pauli Hamiltonian based on MRCI wavefunctions. Potential energy curves of the spin-free states and their corresponding Ω components correlating with the separated atom limits {sup 2}S(Cu) + {sup 2}S(Ag) and {sup 2}D(Cu) + {sup 2}S(Ag) are obtained. The results are in fine agreement with the experimental measurements and tentative conclusions for the ion-pair B0{sup +} state are confirmed by our theoretical calculations. Illustrative results are presented to reveal the relative importance and magnitude of the scalar and spin-orbit effects on the spectroscopic properties of this molecule. Time dependent density functional theory calculations, using the LDA, BLYP, B3LYP, and SAOP functionals have been carried out for CuAg and the accuracy of TD-DFT has been compared with ab initio results.

  1. Supply Curves of Conserved Energy

    SciTech Connect

    Meier, Alan Kevin

    1982-05-01

    Supply curves of conserved energy provide an accounting framework that expresses the potential for energy conservation. The economic worthiness of a conservation measure is expressed in terms of the cost of conserved energy, and a measure is considered economical when the cost of conserved energy is less than the price of the energy it replaces. A supply curve of conserved energy is independent of energy prices; however, the economical reserves of conserved energy will depend on energy prices. Double-counting of energy savings and error propagation are common problems when estimating conservation potentials, but supply curves minimize these difficulties and make their consequences predictable. The sensitivity of the cost of conserved energy is examined, as are variations in the optimal investment strategy in response to changes in inputs. Guidelines are presented for predicting the consequences of such changes. The conservation supply curve concept can be applied to peak power, water, pollution, and other markets where consumers demand a service rather than a particular good.

  2. Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule.

    PubMed

    You, Yang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang; Wang, Li-Zhi

    2016-01-15

    The analytic potential energy functions (APEFs) of the X(1)Σ(+), 2(1)Σ(+), a(3)Σ(+), and 2(3)Σ(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multi-reference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations.

  3. Accurate Potential Energy Curves for the Ground Electronic States of NeH^{+} and ArH^{+}

    NASA Astrophysics Data System (ADS)

    Coxon, John A.; Hajigeorgiou, Photos G.

    2013-06-01

    All available microwave and infrared spectroscopic line positions for the ground electronic states of the molecular cations NeH^{+} and ArH^{+} were employed in a direct potential fitting procedure to determine compact analytical potential curves and radial functions describing breakdown of the Born-Oppenheimer approximation. For NeH^{+}, 17 adjustable parameters were required to represent a total of 183 line positions for 4 isotopologues, whereas for ArH^{+}, 23 adjustable parameters were required to represent 440 line positions for 6 isotopologues. The MLR3 potential energy functional form was employed, taking full account of the proper 1/r{^4} limiting long-range dependence of the ion-atom dispersion energy interactions. Accurate vibrational energies, rotational constants and centrifugal distortion constants have been calculated for both diatomic cations.

  4. Accurate potential energy curve of the LiH{sup +} molecule calculated with explicitly correlated Gaussian functions

    SciTech Connect

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  5. Visualizing potential energy curves and conformations on ultra high-resolution display walls.

    PubMed

    Kirschner, Karl N; Reith, Dirk; Jato, Oliver; Hinkenjann, André

    2015-11-01

    In this contribution, we examine how visualization on an ultra high-resolution display wall can augment force-field research in the field of molecular modeling. Accurate force fields are essential for producing reliable simulations, and subsequently important for several fields of applications (e.g. rational drug design and biomolecular modeling). We discuss how using HORNET, a recently constructed specific ultra high-resolution tiled display wall, enhances the visual analytics that are necessary for conformational-based interpretation of the raw data from molecular calculations. Simultaneously viewing multiple potential energy graphs and conformation overlays leads to an enhanced way of evaluating force fields and in their optimization. Consequently, we have integrated visual analytics into our existing Wolf2Pack workflow. We applied this workflow component to analyze how major AMBER force fields (Parm14SB, Gaff, Lipid14, Glycam06j) perform at reproducing the quantum mechanics relative energies and geometries of saturated hydrocarbons. Included in this comparison are the 1996 OPLS force field and our newly developed ExTrM force field. While we focus on atomistic force fields the ideas presented herein are generalizable to other research areas, particularly those that involve numerous representations of large data amounts and whose simultaneous visualization enhances the analysis. PMID:26454265

  6. Visualizing potential energy curves and conformations on ultra high-resolution display walls.

    PubMed

    Kirschner, Karl N; Reith, Dirk; Jato, Oliver; Hinkenjann, André

    2015-11-01

    In this contribution, we examine how visualization on an ultra high-resolution display wall can augment force-field research in the field of molecular modeling. Accurate force fields are essential for producing reliable simulations, and subsequently important for several fields of applications (e.g. rational drug design and biomolecular modeling). We discuss how using HORNET, a recently constructed specific ultra high-resolution tiled display wall, enhances the visual analytics that are necessary for conformational-based interpretation of the raw data from molecular calculations. Simultaneously viewing multiple potential energy graphs and conformation overlays leads to an enhanced way of evaluating force fields and in their optimization. Consequently, we have integrated visual analytics into our existing Wolf2Pack workflow. We applied this workflow component to analyze how major AMBER force fields (Parm14SB, Gaff, Lipid14, Glycam06j) perform at reproducing the quantum mechanics relative energies and geometries of saturated hydrocarbons. Included in this comparison are the 1996 OPLS force field and our newly developed ExTrM force field. While we focus on atomistic force fields the ideas presented herein are generalizable to other research areas, particularly those that involve numerous representations of large data amounts and whose simultaneous visualization enhances the analysis.

  7. Potential energy curves for Mo2: multi-component symmetry-projected Hartree-Fock and beyond

    NASA Astrophysics Data System (ADS)

    Bytautas, Laimutis; Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R.; Scuseria, Gustavo E.

    2014-07-01

    The molybdenum dimer is an example of a transition metal system with a formal sextuple bond that constitutes a challenging case for ab initio quantum chemistry methods. In particular, the complex binding pattern in the Mo2 molecule requires a high-quality description of non-dynamic and dynamic electron correlation in order to yield the correct shape of the potential energy curve. The present study examines the performance of a recently implemented multi-component symmetry projected Hartree-Fock (HF) approach. In this work, the spin and spatial symmetries of a trial wavefunction written in terms of non-orthogonal Slater determinants are deliberately broken and then restored in a variation-after-projection framework. The resulting symmetry-projected HF wavefunctions, which possess well-defined quantum numbers, can account for static and some dynamic correlations. A single symmetry-projected configuration in a D∞hS-UHF or a D∞hKS-UHF framework offers a reasonable description of the potential energy curve of Mo2, though the binding energy is too small for the former. Our multi-component strategy offers a way to improve on the single configuration result in a systematic way towards the exact wavefunction: in the def2-TZVP basis set considered in this study, a 7-determinant multi-component D∞hS-UHF approach yields a bond length of 2.01 Å, in good agreement with experimental results, while the predicted binding energy is 39.2 mhartree. The results of this exploratory study suggest that a multi-component symmetry-projected HF stategy is a promising alternative in a high-accuracy description of the electronic structure of challenging systems. We also present and discuss some benchmark calculations based on the CEEIS-FCI (correlation energy extrapolation by intrinsic scaling - full configuration interaction) method for selected geometries.

  8. An accurate potential energy curve for helium based on ab initio calculations

    NASA Astrophysics Data System (ADS)

    Janzen, A. R.; Aziz, R. A.

    1997-07-01

    Korona, Williams, Bukowski, Jeziorski, and Szalewicz [J. Chem. Phys. 106, 1 (1997)] constructed a completely ab initio potential for He2 by fitting their calculations using infinite order symmetry adapted perturbation theory at intermediate range, existing Green's function Monte Carlo calculations at short range and accurate dispersion coefficients at long range to a modified Tang-Toennies potential form. The potential with retardation added to the dipole-dipole dispersion is found to predict accurately a large set of microscopic and macroscopic experimental data. The potential with a significantly larger well depth than other recent potentials is judged to be the most accurate characterization of the helium interaction yet proposed.

  9. Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

    NASA Technical Reports Server (NTRS)

    Jaffe, R. L.

    1977-01-01

    Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

  10. Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

    NASA Technical Reports Server (NTRS)

    Jaffe, R. L.

    1977-01-01

    Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum-mechanical theories of collision-induced electronic transitions. Within the two-state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases have been considered: (1) the avoided crossing between two potential surfaces, and (2) the spin-orbit interaction due to a 2P halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

  11. Classical and Mexican hat-type potential energy curve for the hydrogen molecule from a confined Kratzer oscillator

    NASA Astrophysics Data System (ADS)

    van Hooydonk, G.

    2016-03-01

    We review harmonic oscillator theory for closed, stable quantum systems. The H2 potential energy curve (PEC) of Mexican hat-type, calculated with a confined Kratzer oscillator, is better than the Rydberg-Klein-Rees (RKR) H2 PEC. Compared with QM, the theory of chemical bonding is simplified, since a confined Kratzer oscillator can also lead to the long sought for universal function, once called the Holy Grail of Molecular Spectroscopy. This is validated by reducing PECs for different bonds H2, HF, I2, N2 and O2 to a single one. The equal probability for H2, originating either from HA + HB or HB + HA, is quantified with a Gauss probability density function. At the Bohr scale, a confined harmonic oscillator behaves properly at the extremes of bound two-nucleon quantum systems.

  12. Ab initio projected-unrestricted Hartree-Fock calculation of some potential energy curves for carbonyl fluoride

    NASA Technical Reports Server (NTRS)

    Brewer, D. A.; Schug, J. C.; Phillips, D. H.

    1980-01-01

    Some potential energy curves for CF2O were calculated using projected-unrestricted Hartree-Fock (PUHF) theory. The calculations employed a contracted (4s 3p) Gaussian-type atomic orbital basis set. Bound states were found for the X-tilde 1A1 and 1,3A2 states while the 1,3B1 and 1,3B2 states were repulsive in the valence representation. The merits of the PUHF treatment for excited states are discussed. The results are discussed in terms of available experimental information and previous calculations with particular emphasis on the question of the photolysis channels open in the solar spectral region.

  13. Spectroscopic Properties and Potential Energy Curves of Low-lying electronic States of RuC

    SciTech Connect

    Balasubramanian, K; Guo, R

    2003-12-22

    The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multi-configuration self-consistent field (CASSCF) followed by multireference configuration interaction (MRCI) methods that included up 18 million configurations, in conjunction with relativistic effects. We have computed 29 low-lying electronic states of RuC with different spin multiplicities and spatial symmetries with energy separations less than 38 000 cm{sup -1}. We find two very closely low-lying electronic states for RuC, viz., {sup 1}{Sigma}{sup +} and {sup 3}{Delta} with the {sup 1}{Sigma}{sup +} being stabilized at higher levels of theory. Our computed spectroscopic constants and dipole moments are in good agreement with experiment although we have reported more electronic states than those that have been observed experimentally. Our computations reveal a strongly bound X{sup 1}{Sigma}{sup +} state with a large dipole moment and an energetically close {sup 3}{Delta} state with a smaller dipole moment. Overall our computed spectroscopic constants of the excited states with energy separations less than 18000 cm{sup -1} agree quite well with those of the corresponding observed states.

  14. Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO{sub 2}{sup −} anion

    SciTech Connect

    Ghosh, Aryya; Vaval, Nayana; Pal, Sourav; Bartlett, Rodney J.

    2014-10-28

    The equation-of-motion coupled cluster method employing the complex absorbing potential has been used to investigate the low energy electron scattering by CO{sub 2}. We have studied the potential energy curve for the {sup 2}Π{sub u} resonance states of CO{sub 2}{sup −} upon bending as well as symmetric and asymmetric stretching of the molecule. Specifically, we have stretched the C−O bond length from 1.1 Å to 1.5 Å and the bending angles are changed between 180° and 132°. Upon bending, the low energy {sup 2}Π{sub u} resonance state is split into two components, i.e., {sup 2}A{sub 1}, {sup 2}B{sub 1} due to the Renner-Teller effect, which behave differently as the molecule is bent.

  15. Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2).

    PubMed

    Gomes, José da Silva; Gargano, Ricardo; Martins, João B L; M de Macedo, Luiz Guilherme

    2014-08-01

    The covalent excited states and ground state of the Br2 molecule has been investigated by using four-component relativistic COSCI and MRCISD methods. These methods were performed for all covalent states in the representation Ω((±)). Calculated potential energy curves (PECs) were obtained at the four-component COSCI level, and spectroscopic constants (R(e), D(e), D0, ω(e), ω(e)x(e), ω(e)y(e), B(e), α(e), γ(e), Te, Dv) for bounded states are reported. The vertical excitations for all covalent states are reported at COSCI, MRCISD, and MRCISD+Q levels. We also present spectroscopic constants for two weakly bounded states (A':(1)2u and B':(1)0(-)u) not yet reported in the literature, as well as accurate analytical curves for all five relativistic molecular bounded sates [the ground state X:0 g(+) and the excited states A:(1)1(u), B:(1)0(u)(+), C:(2)1(u), and B':(1)0(u)(-)] found in this work.

  16. Probing calculated O2+ potential-energy curves with an XUV-IR pump-probe experiment

    NASA Astrophysics Data System (ADS)

    Cörlin, Philipp; Fischer, Andreas; Schönwald, Michael; Sperl, Alexander; Mizuno, Tomoya; Thumm, Uwe; Pfeifer, Thomas; Moshammer, Robert

    2015-04-01

    We study dissociative photoionization of molecular oxygen in a kinematically complete XUV-IR pump-probe experiment. Detecting charged fragments and photoelectrons in coincidence using a reaction microscope, we observe a pump-probe delay-dependent yield of very low energetic O+ ions which oscillates with a period of 40 fs . This feature is caused by a time-dependent vibrational wave packet in the potential of the binding O2+(a Π4u) state, which is probed by resonant absorption of a single infrared photon to the weakly repulsive O2+(f Π4g) state. By quantitative comparison of the experimental kinetic-energy-release (KER) and quantum-beat (QB) spectra with the results of a coupled-channel simulation, we are able to discriminate between the calculated adiabatic O2+ potential-energy curves (PECs) of Marian et al. [Marian, Marian, Peyerimhoff, Hess, Buenker, and Seger, Mol. Phys. 46, 779 (1982), 10.1080/00268978200101591] and Magrakvelidze et al. [Magrakvelidze, Aikens, and Thumm, Phys. Rev. A 86, 023402 (2012), 10.1103/PhysRevA.86.023402]. In general, we find a good agreement between experimental and simulated KER and QB spectra. However, we could not reproduce all features of the experimental data with these PECs. In contrast, adjusting a Morse potential to the experimental data, most features of the experimental spectra are well reproduced by our simulation. By comparing this Morse potential to theoretically predicted PECs, we demonstrate the sensitivity of our experimental method to small changes in the shape of the binding potential.

  17. The /A 1 Sigma +/ - /X 1 Sigma +/ system of the isotopic lithium hydrides - The molecular constants, potential energy curves, and their adiabatic corrections

    NASA Technical Reports Server (NTRS)

    Vidal, C. R.; Stwalley, W. C.

    1982-01-01

    The molecular constants and their adiabatic corrections have been determined for the (A 1 Sigma +) - (X 1 Sigma +) system of the isotopic lithium hydrides: (Li-6)H, (Li-7)H, (Li-6)D, and (Li-7)D. Using a fully quantum mechanical variational method, the potential energy curves (IPA potentials) are determined. Extending the variational method, we have obtained for the first time adiabatic corrections of potential energy curves from isotopic spectroscopic data. A significant difference between the potential energy curves of the lithium hydrides and the lithium deuterides has been observed. When Li-6 was replaced by Li-7, a significant difference was only observed for the (A 1 Sigma +) state, but not for the (X 1 Sigma +) state.

  18. Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein.

    PubMed

    Kanematsu, Yusuke; Kamikubo, Hironari; Kataoka, Mikio; Tachikawa, Masanori

    2016-01-01

    Photoactive yellow protein (PYP) has a characteristic hydrogen bond (H bond) between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci. 106, 440-4]. Although it has been expected that such a drastic elongation of the OH bond could be caused by the quantum effect of the hydrogen nucleus, previous theoretical computations including the nuclear quantum effect have so far underestimated the bond length by more than 0.07 Å. To elucidate the origin of the difference, we performed a vibrational analysis of the H bond on potential energy curve with O…O distance of 2.47 Å on the equilibrium structure, and that with O…O distance of 2.56 Å on the experimental crystal structure. While the vibrationally averaged OH bond length for equilibrium structure was underestimated, the corresponding value for crystal structure was in reasonable agreement with the corresponding experimental values. The elongation of the O…O distance by the quantum mechanical or thermal fluctuation would be indispensable for the formation of a low-barrier hydrogen bond in PYP.

  19. Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein.

    PubMed

    Kanematsu, Yusuke; Kamikubo, Hironari; Kataoka, Mikio; Tachikawa, Masanori

    2016-01-01

    Photoactive yellow protein (PYP) has a characteristic hydrogen bond (H bond) between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci. 106, 440-4]. Although it has been expected that such a drastic elongation of the OH bond could be caused by the quantum effect of the hydrogen nucleus, previous theoretical computations including the nuclear quantum effect have so far underestimated the bond length by more than 0.07 Å. To elucidate the origin of the difference, we performed a vibrational analysis of the H bond on potential energy curve with O…O distance of 2.47 Å on the equilibrium structure, and that with O…O distance of 2.56 Å on the experimental crystal structure. While the vibrationally averaged OH bond length for equilibrium structure was underestimated, the corresponding value for crystal structure was in reasonable agreement with the corresponding experimental values. The elongation of the O…O distance by the quantum mechanical or thermal fluctuation would be indispensable for the formation of a low-barrier hydrogen bond in PYP. PMID:27274362

  20. Incorporating the productivity benefits into the assessment of cost effective energy savings potential using conservation supply curves

    SciTech Connect

    Laitner, John A.; Ruth, Michael; Worrell, Ernst

    2001-07-24

    We review the relationship between energy efficiency improvement measures and productivity in industry. We propose a method to include productivity benefits in the economic assessment of the potential for energy efficiency improvement. The paper explores the implications of how this change in perspective might affect the evaluation of energy-efficient technologies for a study of the iron and steel industry in the U.S. It is found that including productivity benefits explicitly in the modeling parameters would double the cost-effective potential for energy efficiency improvement, compared to an analysis excluding those benefits. We provide suggestions for future research for this important area.

  1. Double-well potential energy curve of cadmium-krypton molecule in the B1(5(3)P1) excited state.

    PubMed

    Lukomski, M; Koperski, J; Czajkowski, M

    2002-06-01

    The real shape of a double-well B1(5(3)P1)-state potential in CdKr van der Waals molecule was reconstructed applying both the experimental data, using a Birge-Sponer method-based analysis of the B1 <-- X0+(5(1)S0) transition in excitation spectrum, and theoretical result of recent ab initio calculation. An inverse perturbation approach method was used for defining an accurate B1-state potential energy curve.

  2. Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

    SciTech Connect

    Guerout, R.; Aymar, M.; Dulieu, O.

    2010-10-15

    In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the {sup 2}{Sigma}{sup +} ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

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

    SciTech Connect

    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{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.

  4. Binding Energy and Dissociation Barrier: Experimental Determination of the Key Parameters of the Potential Energy Curve of Diethyl Ether on Si(001).

    PubMed

    Reutzel, Marcel; Lipponer, Marcus; Dürr, Michael; Höfer, Ulrich

    2015-10-01

    The key parameters of the potential energy curve of organic molecules on semiconductor surfaces, binding energy of the intermediate state and dissociation barrier, were experimentally investigated for the model system of diethyl ether (Et2O) on Si(001). Et2O adsorbs via a datively bonded intermediate from which it converts via ether cleavage into a covalently attached final state. This thermally activated conversion into the final state was followed in real-time by means of optical second-harmonic generation (SHG) at different temperatures and the associated energy barrier ϵa = 0.38 ± 0.05 eV and pre-exponential factor νa = 10(4±1) s(-1) were determined. From molecular beam experiments on the initial sticking probability, the difference between the desorption energy ϵd and ϵa was extracted and thus the binding energy of the intermediate state was determined (0.62 ± 0.08 eV). The results are discussed in terms of general chemical trends as well as with respect to a wider applicability on adsorbate reactions on semiconductor surfaces.

  5. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

    PubMed

    Vázquez-Mayagoitia, Álvaro; Sherrill, C David; Aprà, Edoardo; Sumpter, Bobby G

    2010-03-01

    A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional (B97-D) with a semiempirical correction for van der Waals interactions have been applied to study the potential energy curves along the dissociation coordinates of weakly bound pairs of molecules governed by London dispersion and induced dipole forces. Molecules treated in this work were the parallel sandwich, T-shaped, and parallel-displaced benzene dimer, (C6H6)2; hydrogen sulfide and benzene, H2S·C6H6; methane and benzene, CH4·C6H6; the methane dimer, (CH4)2; and the pyridine dimer, (C5H5N)2. We compared the potential energy curves of these functionals with previously published benchmarks at the coupled cluster singles, doubles, and perturbative triplets [CCSD(T)] complete-basis-set limit. Both functionals, XYG3 and B97-D, exhibited very good performance, reproducing accurate energies for equilibrium distances and a smooth behavior along the dissociation coordinate. Overall, we found an agreement within a few tenths of one kcal mol(-1) with the CCSD(T) results across the potential energy curves.

  6. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

    SciTech Connect

    Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel

    2015-01-28

    The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of the trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.

  7. Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

    2001-01-01

    The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

  8. Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree-Fock-based density-functional theory

    NASA Astrophysics Data System (ADS)

    Teale, Andrew M.; Tozer, David J.

    2005-01-01

    Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves are determined using conventional and localized Hartree-Fock (LHF)-based density-functional theory. Exchange only and hybrid functionals (with various fractions of exchange) are considered, together with a standard generalized gradient approximation (GGA). Ground-state bond lengths and vibrational wave numbers are relatively insensitive to whether orbital exchange is treated using the conventional or LHF approach. Excited-state calculations are much more sensitive. For a standard fraction of orbital exchange, N2 and CO vertical excitation energies at experimental bond lengths are accurately described by both conventional and LHF-based approaches, providing an asymptotic correction is present. Excited-state bond lengths and vibrational levels are more accurate with the conventional approach. The best quality, however, is obtained with an asymptotically corrected GGA functional. For the ground and lowest four singlet excited states, the GGA mean absolute errors in bond lengths are 0.006 Å (0.5%) and 0.011 Å (0.8%) for N2 and CO, respectively. Mean absolute errors in fundamental vibrational wavenumbers are 49 cm-1 (2.7%) and 68 cm-1 (5.0%), respectively. The GGA potential-energy curves are compared with near-exact Rydberg-Klein-Rees curves. Agreement is very good for the ground and first excited state, but deteriorates for the higher states.

  9. Two-electron R-matrix approach to calculations of potential-energy curves of long-range Rydberg molecules

    NASA Astrophysics Data System (ADS)

    Tarana, Michal; Čurík, Roman

    2016-05-01

    We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. The method is based on a two-electron R-matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is applied to a study of Rydberg states of Rb2 for internuclear separations R from 40 to 320 bohrs and energies corresponding to n from 7 to 30. We report bound states associated with the low-lying 3Po resonance and with the virtual state of the rubidium atom that turn into ion-pair-like bound states in the Coulomb potential of the atomic Rydberg core. The results are compared with previous calculations based on single-electron models employing a zero-range contact-potential and short-range modele potential. Czech Science Foundation (Project No. P208/14-15989P).

  10. Full Empirical Potential Curves and Improved Dissociation Energies for the X ^1Σ^+ and a ^1Π States of CH^+

    NASA Astrophysics Data System (ADS)

    Cho, Young-Sang; Le Roy, Robert

    2014-06-01

    CH^+ has been a species of interest since the dawn of molecular astrophysics,and it is an important intermediate in combustion processes. In the domain of `conventional' spectroscopy there have been a number of studies of low v' and v" portions of the A ^1Π-X ^1Σ^+ band system of various isotopologues, and Amano recently reported microwave measurements of the ground-state R(0) lines of 12CH^+, 13CH^+ and 12CD^+. used photodissociation spectroscopy to observe transitions to very high-J' tunneling-predissociation levels (shape resonances) involving v(A)=0-10, for many of which they also measured the photo-fragment kinetic energy release. More recently Hechtfischer et al. used photodissociation spectroscopy of `Feschbach resonance' levels at very high v'(A) and low J' to obtain the first direct measurement of the 12CH^+ dissociation energy with near-spectroscopic accuracy (± 1.1 cm-1). However, to date, all analyses of the data for this system had been performed using traditional band-constant or Dunham-expansion fits to data for the lowest vibrational levels, and there have been no attempts to combine the `conventional' low-v data with the high-J' and high-v' photodissociation data in a single treatment. The present work has addressed this problem by performing a Direct-Potential-Fit (DPF) analysis that obtains full analytic potential energy functions for the X ^1Σ^+ and A ^1Π states of CH^+ that are able to account for all of the available data (on average) within their uncertainties. A.E. Douglas and G. Herzberg, Astrophys. J. 94, 381 (1941). T. Amano, Astrophys. J. Lett. {716}, L1 (2010) H. Helm, P.C. Crosby, M.M. Graff and J.T. Mosley, Phys. Rev. A 25, 304 (1982) U. Hechtfischer and C. J. Williams, M. Lange, J. Linkemann, D. Schwalm, R. Wester, A. Wolf and D. Zajfman, J.Chem.Phys. 117, 8754 (2002). H.S.P. Müller, Astron. Astrophys. 514, L7 (2010)

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

    PubMed

    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. PMID:27004873

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

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

    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.

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

    PubMed

    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.

  14. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

    SciTech Connect

    Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; Windus, Theresa L.

    2013-12-07

    The diatomic carbon molecule has a complex electronic structure with a large number of low-lying electronic excited states. In this work, the potential energy curves (PECs) of the four lowest lying singlet states (X-1 Sigma(+)(g), A(1)Pi(u), B-1 Delta(g), and B'(1)Sigma(+)(g)) were obtained by high-level ab initio calculations. Valence electron correlation was accounted for by the correlation energy extrapolation by intrinsic scaling (CEEIS) method. Additional corrections to the PECs included core-valence correlation and relativistic effects. Spin-orbit corrections were found to be insignificant. The impact of using dynamically weighted reference wave functions in conjunction with CEEIS was examined and found to give indistinguishable results from the even weighted method. The PECs showed multiple curve crossings due to the B-1 Delta(g) state as well as an avoided crossing between the two (1)Sigma(+)(g) states. Vibrational energy levels were computed for each of the four electronic states, as well as rotational constants and spectroscopic parameters. Comparison between the theoretical and experimental results showed excellent agreement overall. Equilibrium bond distances are reproduced to within 0.05 %. The dissociation energies of the states agree with experiment to within similar to 0.5 kcal/mol, achieving "chemical accuracy." Vibrational energy levels show average deviations of similar to 20 cm(-1) or less. The B-1 Delta(g) state shows the best agreement with a mean absolute deviation of 2.41 cm(-1). Calculated rotational constants exhibit very good agreement with experiment, as do the spectroscopic constants.

  15. The determination of potential energy curve and dipole moment of the (5)0+ electronic state of 85Rb133Cs molecule by high resolution photoassociation spectroscopy

    NASA Astrophysics Data System (ADS)

    Yuan, Jinpeng; Zhao, Yanting; Ji, Zhonghua; Li, Zhonghao; Kim, Jin-Tae; Xiao, Liantuan; Jia, Suotang

    2015-12-01

    We present the formation of ultracold 85Rb133Cs molecules in the (5)0+ electronic state by photoassociation and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 vibrational and lowest J = 0 levels are identified with rotationally resolved high resolution photoassociation spectra. Precise Dunham coefficients are determined for the (5)0+ state with high accuracy, then the Rydberg-Klein-Rees potential energy curve is derived. The electric dipole moments with respect to the vibrational numbers of the (5)0+ electronic state of 85Rb133Cs molecule are also measured in the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5)0+ state are helpful to understand the molecular structure and discover suitable transition pathways for transferring ultracold atoms to deeply bound rovibrational levels of the electronic ground state.

  16. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl

    SciTech Connect

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ∼95 000 cm{sup −1}.

  17. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    SciTech Connect

    Gou, Dezhi; Kuang, Xiaoyu Gao, Yufeng; Huo, Dongming

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  18. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    NASA Astrophysics Data System (ADS)

    Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming

    2015-01-01

    In this paper, we systematically investigate the electronic structure for the 2Σ+ ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  19. Calculations of 21 Λ-S and 42 Ω states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect.

    PubMed

    Xing, Wei; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-01-15

    The potential energy curves (PECs) were calculated for the 42 Ω states generated from the 21 Λ-S states (X(4)Σ(-), A(4)Π, B(4)Σ(-), a(2)Π, b(2)Σ(-), c(2)Δ, d(2)Σ(+), e(2)Π, 3(2)Π, 4(2)Π, 5(2)Π, 2(2)Σ(-), 3(2)Σ(-), 2(2)Σ(+), 3(2)Σ(+), 2(2)Δ, 3(2)Δ, 1(4)Σ(+), 2(4)Π, 1(4)Δ and 1(2)Φ), which originated from the lowest two dissociation channels, B((2)Pu)+C((3)Pg) and B((2)Pu)+C((1)Dg), of the BC molecule. The PECs were calculated for internuclear separations from 0.08 to 1.10 nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV6Z basis set. Of these 21 Λ-S states, the e(2)Π, 2(2)Δ, 2(2)Σ(-), 4(2)Π, 1(2)Φ and 3(2)Δ possess the double wells. The A(4)Π, a(2)Π, c(2)Δ, 2(4)Π, 4(2)Π, 5(2)Π, 1(4)Δ and 1(2)Φ states are inverted with the spin-orbit coupling (SOC) effect taken into account. The first well of e(2)Π state and the second well of 4(2)Π and 2(2)Δ states do not have any vibrational states whether with or without the SOC effect included. All the Λ-S and Ω states involved in this paper are bound states. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pV5Z basis set. Core-valence correlation correction was included at the level of an aug-cc-pCV5Z basis set. The SOC effect was accounted for by the state interaction method with the Breit-Pauli Hamiltonian and the all-electron cc-pCV5Z basis set. The PECs of all the states were extrapolated to the complete basis set limit. The spectroscopic parameters were obtained. The vibrational properties of several Λ-S and Ω states with the relatively shallow wells were evaluated. The SOC effect on the spectroscopic parameters is not obvious for almost all the states. The spectroscopic properties reported in this paper can be expected to be reliably predicted ones.

  20. Calculations of 21 Λ-S and 42 Ω states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect

    NASA Astrophysics Data System (ADS)

    Xing, Wei; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-01-01

    The potential energy curves (PECs) were calculated for the 42 Ω states generated from the 21 Λ-S states (X4Σ-, A4Π, B4Σ-, a2Π, b2Σ-, c2Δ, d2Σ+, e2Π, 32Π, 42Π, 52Π, 22Σ-, 32Σ-, 22Σ+, 32Σ+, 22Δ, 32Δ, 14Σ+, 24Π, 14Δ and 12Φ), which originated from the lowest two dissociation channels, B(2Pu) + C(3Pg) and B(2Pu) + C(1Dg), of the BC molecule. The PECs were calculated for internuclear separations from 0.08 to 1.10 nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV6Z basis set. Of these 21 Λ-S states, the e2Π, 22Δ, 22Σ-, 42Π, 12Φ and 32Δ possess the double wells. The A4Π, a2Π, c2Δ, 24Π, 42Π, 52Π, 14Δ and 12Φ states are inverted with the spin-orbit coupling (SOC) effect taken into account. The first well of e2Π state and the second well of 42Π and 22Δ states do not have any vibrational states whether with or without the SOC effect included. All the Λ-S and Ω states involved in this paper are bound states. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pV5Z basis set. Core-valence correlation correction was included at the level of an aug-cc-pCV5Z basis set. The SOC effect was accounted for by the state interaction method with the Breit-Pauli Hamiltonian and the all-electron cc-pCV5Z basis set. The PECs of all the states were extrapolated to the complete basis set limit. The spectroscopic parameters were obtained. The vibrational properties of several Λ-S and Ω states with the relatively shallow wells were evaluated. The SOC effect on the spectroscopic parameters is not obvious for almost all the states. The spectroscopic properties reported in this paper can be expected to be reliably predicted ones.

  1. ENERGY SOURCES AND LIGHT CURVES OF MACRONOVAE

    SciTech Connect

    Kisaka, Shota; Ioka, Kunihito; Takami, Hajime E-mail: takami@post.kek.jp

    2015-04-01

    A macronova (kilonova) was discovered with a short gamma-ray burst, GRB 130603B, which is widely believed to be powered by the radioactivity of r-process elements synthesized in the ejecta of a neutron star (NS)–binary merger. As an alternative, we propose that macronovae are energized by the central engine, i.e., a black hole or NS, and the injected energy is emitted after the adiabatic expansion of ejecta. This engine model is motivated by extended emission of short GRBs. In order to compare the theoretical models with observations, we develop analytical formulae for the light curves of macronovae. The engine model allows a wider parameter range, especially smaller ejecta mass, and a better fit to observations than the r-process model. Future observations of electromagnetic counterparts of gravitational waves should distinguish energy sources and constrain the activity of the central engine and the r-process nucleosynthesis.

  2. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

    PubMed

    Sherrill, C David; Takatani, Tait; Hohenstein, Edward G

    2009-09-24

    Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] complete basis set potential energy curves of several prototype nonbonded complexes, the sandwich, T-shaped, and parallel-displaced benzene dimers, the methane-benzene complex, the H2S-benzene complex, and the methane dimer. These benchmark potential energy curves are used to assess the performance of several methods for nonbonded interactions, including various spin-component-scaled second-order perturbation theory (SCS-MP2) methods, the spin-component-scaled coupled-cluster singles and doubles method (SCS-CCSD), density functional theory empirically corrected for dispersion (DFT-D), and the meta-generalized-gradient approximation functionals M05-2X and M06-2X. These approaches generally provide good results for the test set, with the SCS methods being somewhat more robust. M05-2X underbinds for the test cases considered, while the performances of DFT-D and M06-2X are similar. Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed up the computations significantly, particulary when used in combination.

  3. Broadband vibratory energy harvesting via bubble shaped response curves

    NASA Astrophysics Data System (ADS)

    Lu, Ze-Qi; Chen, Li-Qun

    2016-09-01

    This paper concerns an investigation into the characteristics of a linear-nonlinear coupled electromagnetic energy harvester. The nonlinear oscillator consists of a linear (mass-spring-damper) oscillator with two additional horizontal springs. It is assumed that the vibration is restricted to one direction of harvesting mass to which the parallel magnetic field is induced. Of interest here, however, is the bubble shaped response curves for the amplitude- frequency response, and its potential benefits on the energy harvesting. The Harmonic balance method is used to analysis the power amplitude-frequency response of the system. It is found that the linear and nonlinear resonances could interact with each other at moderate excitation levels, so bubble shaped response curves are formed. The benefits of the nonlinearity on the energy harvesting are achieved. The results are also validated by some numerical work. Then the averaged power under Gaussian white noise is also calculated numerically, the results demonstrate that the bubble shaped response curves design produces more power than other designs under random excitation.

  4. Spectroscopic constants and potential energy curve of the iodine weakly bound 1u state correlating with the I(2P1/2) + I(2P1/2) dissociation limit

    NASA Astrophysics Data System (ADS)

    Akopyan, M. E.; Baturo, V. V.; Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.

    2015-01-01

    The stepwise three-step three-color laser population of the I2(β1g, νβ, Jβ) rovibronic states via the B0u+, νB, JB rovibronic states and rovibronic levels of the 1u(bb) and 0g+(bb) states mixed by hyperfine interaction is used for determination of rovibronic level energies of the weakly bound I2(1u(bb)) state. Dunham coefficients of the state, Yi0 (i = 0-3), Yi1 (i = 0-2), Y02 and Y12 for the {{v}{{1u}}} = 1-5, 8, 10, 15 and {{J}{{1u}}} ≈ 9-87 ranges, the dissociation energy of the state, De, and equilibrium I-I distance, Re, as well as the potential energy curve are determined. There are aperiodicities in the excitation spectrum corresponding to the β, νβ = 23, Jβ ← 1u(bb), ν1u = 4, 5, J1u progressions in the I2 + Rg = He, Ar mixture, namely, a great number of lines which do not coincide with the R or P line progressions. Their positions conflict with the ΔJ-even selection rule. Furthermore, they do not correspond to the ΔJ-odd progression.

  5. The determination of potential energy curve and dipole moment of the (5)0{sup +} electronic state of {sup 85}Rb{sup 133}Cs molecule by high resolution photoassociation spectroscopy

    SciTech Connect

    Yuan, Jinpeng; Zhao, Yanting Ji, Zhonghua; Li, Zhonghao; Xiao, Liantuan; Jia, Suotang; Kim, Jin-Tae

    2015-12-14

    We present the formation of ultracold {sup 85}Rb{sup 133}Cs molecules in the (5)0{sup +} electronic state by photoassociation and their detection via resonance-enhanced two-photon ionization. Up to v = 47 vibrational levels including the lowest v = 0 vibrational and lowest J = 0 levels are identified with rotationally resolved high resolution photoassociation spectra. Precise Dunham coefficients are determined for the (5)0{sup +} state with high accuracy, then the Rydberg-Klein-Rees potential energy curve is derived. The electric dipole moments with respect to the vibrational numbers of the (5)0{sup +} electronic state of {sup 85}Rb{sup 133}Cs molecule are also measured in the range between 1.9 and 4.8 D. These comprehensive studies on previously unobserved rovibrational levels of the (5)0{sup +} state are helpful to understand the molecular structure and discover suitable transition pathways for transferring ultracold atoms to deeply bound rovibrational levels of the electronic ground state.

  6. Ab initio calculations on potential energy curves and radiative lifetimes for the band systems A(2)Π-X(2)Σ(+) of magnesium monohalides MgX (X=F, Cl, Br, I).

    PubMed

    Wu, Dong-lan; Tan, Bin; Qin, Jiu-ying; Wan, Hui-jun; Xie, An-dong; Yan, Bing; Ding, Da-jun

    2015-11-01

    Ab initio calculations on potential energy curves (PECs), spectroscopic constants, transition dipole moments, radiative transition probabilities and lifetimes for the ground state (X(2)Σ(+)) and the first excited state (A(2)Π) of MgX (X=F, Cl, Br, I) molecules are determined by high-level internally contracted multi-reference configuration interaction (ic-MRCI) method. In order to improve the calculation, the Davidson modification (+Q) and scalar relativistic correction are included. The present results show that most of spectroscopic constants are in accordance with the measurements, the equilibrium internuclear distance Re increases while the other spectroscopic constants reduce along with the increasing of the atomic number of the halogen from F to I. Diagonal vibrational transitions are found to be dominant for the A(2)Π→X(2)Σ(+) system of MgX molecules. The corresponding radiative lifetimes of ν'=0 are computed to be 7.24, 9.98, 18.94 and 22.72 ns for MgF, MgCl, MgBr, and MgI, respectively. The calculated result of MgF molecule is in good agreement with the recent theoretical result of 7.16 ns, with a small relative error percent of 1.11%.

  7. Stability Curve Prediction of Homologous Proteins Using Temperature-Dependent Statistical Potentials

    PubMed Central

    Pucci, Fabrizio; Rooman, Marianne

    2014-01-01

    The unraveling and control of protein stability at different temperatures is a fundamental problem in biophysics that is substantially far from being quantitatively and accurately solved, as it requires a precise knowledge of the temperature dependence of amino acid interactions. In this paper we attempt to gain insight into the thermal stability of proteins by designing a tool to predict the full stability curve as a function of the temperature for a set of 45 proteins belonging to 11 homologous families, given their sequence and structure, as well as the melting temperature () and the change in heat capacity () of proteins belonging to the same family. Stability curves constitute a fundamental instrument to analyze in detail the thermal stability and its relation to the thermodynamic stability, and to estimate the enthalpic and entropic contributions to the folding free energy. In summary, our approach for predicting the protein stability curves relies on temperature-dependent statistical potentials derived from three datasets of protein structures with targeted thermal stability properties. Using these potentials, the folding free energies () at three different temperatures were computed for each protein. The Gibbs-Helmholtz equation was then used to predict the protein's stability curve as the curve that best fits these three points. The results are quite encouraging: the standard deviations between the experimental and predicted 's, 's and folding free energies at room temperature () are equal to 13 , 1.3 ) and 4.1 , respectively, in cross-validation. The main sources of error and some further improvements and perspectives are briefly discussed. PMID:25032839

  8. Global expression for representing cohesive-energy curves. II

    NASA Technical Reports Server (NTRS)

    Schlosser, Herbert; Ferrante, John

    1993-01-01

    Schlosser et al. (1991) showed that the R dependence of the cohesive energy of partially ionic solids may be characterized by a two-term energy relationship consisting of a Coulomb term arising from the charge transfer, delta-Z, and a scaled universal energy function, E*(a *), which accounts for the partially covalent character of the bond and for repulsion between the atomic cores for small R; a* is a scaled length. In the paper by Schlosser et al., the normalized cohesive-energy curves of NaCl-structure alkali-halide crystals were generated with this expression. In this paper we generate the cohesive-energy curves of several families of partially ionic solids with different crystal structures and differing degrees of ionicity. These include the CsCl-structure Cs halides, and the Tl and Ag halides, which have weaker ionic bonding than the alkali halides, and which have the CsCl and NaCl structures, respectively. The cohesive-energy-curve parameters are then used to generate theoretical isothermal compression curves for the Li, Na, K, Cs, and Ag halides. We find good agreement with the available experimental compression data.

  9. Economic growth and energy regulation in the environmental Kuznets curve.

    PubMed

    Lorente, Daniel Balsalobre; Álvarez-Herranz, Agustín

    2016-08-01

    This study establishes the existence of a pattern of behavior, between economic growth and environmental degradation, consistent with the environmental Kuznets curve (EKC) hypothesis for 17 Organization for Economic Cooperation and Development (OECD) countries between 1990 and 2012. Based on this EKC pattern, it shows that energy regulation measures help reduce per capita greenhouse gas (GHG) emissions. To validate this hypothesis, we also add the explanatory variables: renewable energy promotion, energy innovation processes, and the suppression effect of income level on the contribution of renewable energy sources to total energy consumption. It aims to be a tool for decision-making regarding energy policy. This paper provides a two-stage econometric analysis of instrumental variables with the aim of correcting the existence of endogeneity in the variable GDP per capita, verifying that the instrumental variables used in this research are appropriate for our aim. To this end, it first makes a methodological contribution before incorporating additional variables associated with environmental air pollution into the EKC hypothesis and showing how they positively affect the explanation of the correction in the GHG emission levels. This study concludes that air pollution will not disappear on its own as economic growth increases. Therefore, it is necessary to promote energy regulation measures to reduce environmental pollution. PMID:27164892

  10. Economic growth and energy regulation in the environmental Kuznets curve.

    PubMed

    Lorente, Daniel Balsalobre; Álvarez-Herranz, Agustín

    2016-08-01

    This study establishes the existence of a pattern of behavior, between economic growth and environmental degradation, consistent with the environmental Kuznets curve (EKC) hypothesis for 17 Organization for Economic Cooperation and Development (OECD) countries between 1990 and 2012. Based on this EKC pattern, it shows that energy regulation measures help reduce per capita greenhouse gas (GHG) emissions. To validate this hypothesis, we also add the explanatory variables: renewable energy promotion, energy innovation processes, and the suppression effect of income level on the contribution of renewable energy sources to total energy consumption. It aims to be a tool for decision-making regarding energy policy. This paper provides a two-stage econometric analysis of instrumental variables with the aim of correcting the existence of endogeneity in the variable GDP per capita, verifying that the instrumental variables used in this research are appropriate for our aim. To this end, it first makes a methodological contribution before incorporating additional variables associated with environmental air pollution into the EKC hypothesis and showing how they positively affect the explanation of the correction in the GHG emission levels. This study concludes that air pollution will not disappear on its own as economic growth increases. Therefore, it is necessary to promote energy regulation measures to reduce environmental pollution.

  11. Quantum inequality restrictions on negative energy densities in curved spacetimes

    NASA Astrophysics Data System (ADS)

    Pfenning, Michael John

    1998-10-01

    In quantum field theory, there exist states in which the expectation value of the energy density for a quantized field is negative. These negative energy densities lead to several problems such as the failure of the classical energy conditions, the production of closed timelike curves and faster than light travel, violations of the second law of thermodynamics, and the possible production of naked singularities. Although quantum field theory introduces negative energies, it also provides constraints in the form of quantum inequalities (QI's). These uncertainty principle- type relations limit the magnitude and duration of any negative energy. We derive a general form of the QI on the energy density for both the quantized scalar and electromagnetic fields in static curved spacetimes. In the case of the scalar field, the QI can be written as the Euclidean wave operator acting on the Euclidean Green's function. Additionally, a small distance expansion on the Green's function is used to derive the QI in the short sampling time limit. It is found that the QI in this limit reduces to the flat space form with subdominant correction terms which depend on the spacetime geometry. Several example spacetimes are studied in which exact forms of the QI's can be found. These include the three- and four-dimensional static Robertson-Walker spacetimes, flat space with perfectly reflecting mirrors, Rindler and static de Sitter space, and the spacetime outside a black hole. In all of the above cases, we find that the quantum inequalities give a lower limit on how much negative energy may be observed relative to the vacuum energy density of the spacetime. For the particular case of the black hole, it is found that the quantum inequality on the energy density is measured relative to the Boulware vacuum. Finally, the application of the quantum inequalities to the Alcubierre warp drive spacetime leads to strict constraints on the thickness of the negative energy region needed to maintain

  12. Control scheme of nonadiabatic transitions with the dynamical shift of potential curve crossing

    SciTech Connect

    Scheit, Simona; Arasaki, Yasuki Takatsuka, Kazuo

    2014-06-28

    We investigate how the nuclear dynamics at an avoided crossing is affected and can be controlled by the introduction of a laser field whose cycle is comparable to the time-scale of the nuclear dynamics. By introducing the concepts of light-induced effective potential energy curves and dynamical avoided crossing, we describe the laser controlled nuclear dynamics and present basic control scenarios, giving a detailed explanation of the underlying dynamical mechanisms. The scenarios presented allow for examples to understand from a different perspective the results of dynamic Stark control experiments. The proposed interpretation is applied to the laser-controlled nonadiabatic dynamics between the two lowest {sup 1}Σ{sup +} states of LiF, where the usefulness of the concepts developed is elucidated.

  13. Long-term supply curves for geothermal energy: the impacts of technology

    SciTech Connect

    Fassbender, L.L.; Bloomster, C.H.

    1980-01-01

    Near-term and long-term supply curves are presented for electric applications of geothermal energy. The GEOCOST model was used to determine the present and future energy production costs for the high-temperature and intermediate-temperature hydrothermal resources identified by the USGS The long-term supply curves illustrate the potential shifts in the near-term supply curve which would result from certain technology improvements currently being pursued. Programs with the most significant potential impacts are those which result in large reductions in drilling cost, those which lead to development of commercial high capacity downhole pumps, and those which lead to large increases in the plant capacity factor. Curves were drawn to show the impacts of individual technology improvements and also to show the cumulative impacts of combinations of technological advances expected to be achieved by 1982 and 1985. Successful completion of all the programs evaluated would result in a cumulative cost reduction of $90 billion (not discounted) in electrical generating costs from the identified hydrothermal resources.

  14. The visible photoabsorption spectrum and potential curves of ArN +

    NASA Astrophysics Data System (ADS)

    Broström, L.; Larsson, M.; Mannervik, S.; Sonnek, D.

    1991-02-01

    The photoabsorption spectrum of ArN+ has been studied in the visible wavelength region by means of photofragment kinetic energy spectroscopy. The mass selected ions were accelerated to 25 keV and the ion beam was merged or crossed with a laser beam. The photoproducts Ar+/N and, weakly, Ar/N+ were observed as ArN+ was photodissociated with photons in the range 1.8-2.5 eV. This is the first observation of electronic transitions in ArN+. In order to interpret the results, potential energy curves of ArN+ were calculated with complete active space self-consistent field and multireference configuration interaction methods. The observed spectra are assigned to the A 3Π←X 3Σ-, C 3Σ-←X 3Σ- and C 3Σ-←A 3Π transitions. From these assignments a value of 2.16 eV for the dissociation energy of ArN+ is inferred.

  15. Alaska's renewable energy potential.

    SciTech Connect

    Not Available

    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. Characterizing Synergistic Water and Energy Efficiency at the Residential Scale Using a Cost Abatement Curve Approach

    NASA Astrophysics Data System (ADS)

    Stillwell, A. S.; Chini, C. M.; Schreiber, K. L.; Barker, Z. A.

    2015-12-01

    Energy and water are two increasingly correlated resources. Electricity generation at thermoelectric power plants requires cooling such that large water withdrawal and consumption rates are associated with electricity consumption. Drinking water and wastewater treatment require significant electricity inputs to clean, disinfect, and pump water. Due to this energy-water nexus, energy efficiency measures might be a cost-effective approach to reducing water use and water efficiency measures might support energy savings as well. This research characterizes the cost-effectiveness of different efficiency approaches in households by quantifying the direct and indirect water and energy savings that could be realized through efficiency measures, such as low-flow fixtures, energy and water efficient appliances, distributed generation, and solar water heating. Potential energy and water savings from these efficiency measures was analyzed in a product-lifetime adjusted economic model comparing efficiency measures to conventional counterparts. Results were displayed as cost abatement curves indicating the most economical measures to implement for a target reduction in water and/or energy consumption. These cost abatement curves are useful in supporting market innovation and investment in residential-scale efficiency.

  17. Curve crossing for low-energy elastic scattering of He/+/ by Ne.

    NASA Technical Reports Server (NTRS)

    Bobbio, S. M.; Doverspike, L. D.; Champion, R. L.

    1973-01-01

    The perturbation seen in the experimental differential elastic-scattering cross section for the 40-eV He/+/ + Ne system has been attributed to a single crossing of two intermolecular potential-energy curves. A new theoretical treatment of the curve-crossing problem, namely, that of Delos and Thorson, is employed to obtain the crossing probabilities and phases associated with the crossing. These are determined by utilizing ab initio potentials involved in the crossing and are further used in a partial-wave calculation of the cross section, which is compared with our experiment. The origin of the oscillatory structure observed in the differential cross section is discussed in semiclassical terms by defining the problem in terms of two pseudo-deflection-functions. A rainbow effect is shown to be related to a particular feature (a maximum rather than a minimum) of these deflection functions.

  18. Examining CCS deployment potential in China via application of an integrated CCS cost curve

    SciTech Connect

    Dahowski, Robert T.; Davidson, Casie L.; Li, Xiaochun; Wei, Ning

    2013-06-01

    Cost curves focusing on CO2 transport and storage have been previously published and used to help establish the large potential for CCS technologies to deploy in China. This paper examines the results from recent work to incorporate the costs of CO2 capture and compression within integrated cost curves that better reflect the complete costs and therefore possible value of CCS. Results show that significant potential exists for large-scale deployment of CCS at costs less than $70/tCO2. Mapping of the cost curve results confirms that the majority of existing CO2 point sources may be able to utilize CCS technologies, and that - except for many sources in southern China - onshore storage capacity appears accessible and sufficient for decades of large-scale deployment.

  19. The Wind Energy Potential of Kurdistan, Iran.

    PubMed

    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.

  20. The Wind Energy Potential of Kurdistan, Iran

    PubMed Central

    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

  1. The Wind Energy Potential of Kurdistan, Iran.

    PubMed

    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

  2. LHC Physics Potential versus Energy

    SciTech Connect

    Quigg, Chris; /Fermilab

    2009-08-01

    Parton luminosities are convenient for estimating how the physics potential of Large Hadron Collider experiments depends on the energy of the proton beams. I present parton luminosities, ratios of parton luminosities, and contours of fixed parton luminosity for gg, u{bar d}, and qq interactions over the energy range relevant to the Large Hadron Collider, along with example analyses for specific processes.

  3. Radiative lifetimes of spin forbidden a1Δ → X 3Σ- and spin allowed A3Π → X 3Σ- transitions and complete basis set extrapolated ab initio potential energy curves for the ground and excited states of CH-

    NASA Astrophysics Data System (ADS)

    Srivastava, Saurabh; Sathyamurthy, N.

    2012-12-01

    The spin forbidden transition a1Δ → X3Σ- in CH- has been studied using the Breit-Pauli Hamiltonian for a large number of geometries. This transition acquires intensity through spin-orbit coupling with singlet and triplet Π states. The transition moment matrix including more than one singlet and triplet Π states was calculated at the multi-reference configuration interaction/aug-cc-pV6Z level of theory. The computed radiative lifetime of 5.63 s is in good agreement with the experimental (5.9 s) and other theoretical (6.14 s) results. Transition moment values of the spin allowed A3Π → X3Σ- transition have also been calculated at the same level of theory. Calculations show that the corresponding radiative lifetime is considerably low, 2.4 × 10-7 s. Complete basis set extrapolated potential energy curves for the ground state of CH and the ground state and six low lying excited states (a1Δ, b1Σ+, two 3Π, and two 1Π) of CH- are reported. These curves are then used to calculate the vibrational bound states for CH and CH-. The computed electron affinity of CH supports the electron affinity bounds reported by Okumura et al. [J. Chem. Phys. 85, 1971 (1986), 10.1063/1.451140].

  4. ITAIPU HVDC ground electrodes; Interference considerations and potential curve measurements during Bipole 2 commissioning

    SciTech Connect

    Caroli, C.E.; Santos, N. ); Kovarsky, D.; Pinto, L.J. )

    1990-07-01

    During the commissioning of Bipole II electrodes, important performance aspects were brought to light, in addition to those reported previously, after the measurements made during Bipole I commissioning. The following aspects are treated in the paper: the mutual influence between two neighboring electrodes was examined, leading to a simple methodology for the measurement of the grounding resistance of one of them, provided the other's resistance is known; Electrode I curves were remeasured after 2 1/2 years, and the changes in these curves quantified; measurements in more favorable conditions in an irrigation system were analyzed, leading to a change in the touch potential calculation method previously adopted; and the allowable voltage limits for immersed body situations were reviewed leading to appropriate mitigation criteria for a floating dredge installation.

  5. Relativity, potential energy, and mass

    NASA Astrophysics Data System (ADS)

    Hecht, Eugene

    2016-11-01

    This paper is an exploration of the concept of energy, illuminated by the transformative insights of the special theory of relativity. Focusing on potential energy (PE), it will be shown that PE as presently defined is in conflict with the tenets of special relativity. Even though PE remains an indispensable theoretical device its actual physicality is questionable. Moreover its ontological status is quite different from that of both kinetic energy and mass, a significant point that is not widely appreciated. We will establish that PE is a theoretical concept as opposed to an empirical one; it is a descriptor of mass-energy without a detectable physical presence of its own. PE is a measure of energy stored, it is not the energy stored.

  6. Renewable energy potential in Colombia

    NASA Astrophysics Data System (ADS)

    Correa Guzman, Jose Luis

    2008-12-01

    Renewable energy flows are very large in comparison with humankind's use of energy. In principle, all our energy needs, both now and into the future, can be met by energy from renewable sources. After many years trying to develop the alternative energy potential of Colombia, a major effort is principally being made since 2000 to explore and assess the renewable resources of the entire country. Until 2000, the availability of conventional energy sources in Colombia prevented renewable energy exploration from reaching a higher level. However, the extreme energy crisis of 1992 - 1993 alerted the authorities and the community to the necessity for exploring alternative energy sources. This energy study is a general approach to the current and future renewable energy scenario of Colombia. It was prepared in response to the increased interest around the world and in particular in Colombia to develop its non-fossil energy prospective. It, therefore, represents a working document giving an initial impression of the possible scale of the main renewables sources as a response to the concern about energy security and fossil fuel dependence problems. The assumptions made and calculations reported may therefore be subject to revision as more information becomes available. The aim of this dissertation is not only to improve the public understanding and discussion of renewable energy matters in Colombia but also to stimulate the development and application of renewable energy, wherever they have prospects of economic viability and environmental acceptability. To achieve such goal this paper reviews several renewable technologies, their availability, contribution and feasibility in Colombia.

  7. Teaching Potential Energy Functions and Stability with Slap Bracelets

    NASA Astrophysics Data System (ADS)

    Van Hook, Stephen J.

    2005-10-01

    The slap bracelet, an inexpensive child's toy, makes it easy to engage students in hands-on exploration of potential energy curves as well as of stable, unstable, and meta-stable states. Rather than just observing the teacher performing a demonstration, the students can manipulate the equipment themselves and make their own observations, which are then pooled to focus a class discussion on potential energy functions and stability.

  8. The potential of renewable energy

    NASA Astrophysics Data System (ADS)

    1990-03-01

    On June 27 and 28, 1989, the U.S. DOE national labs 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 labs. As a result of that meeting, interlabor teams were formed to produce analytic white papers on key topics, and a lead lab was designated for each core lab 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. The results are presented of the intensive activity initiated by the June 1989 meeting to produce a white paper on renewable energy.

  9. Finding reaction paths using the potential energy as reaction coordinate.

    PubMed

    Aguilar-Mogas, Antoni; Giménez, Xavier; Bofill, Josep Maria

    2008-03-14

    The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Caratheodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Caratheodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point. PMID:18345872

  10. Finding reaction paths using the potential energy as reaction coordinate

    NASA Astrophysics Data System (ADS)

    Aguilar-Mogas, Antoni; Giménez, Xavier; Bofill, Josep Maria

    2008-03-01

    The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Carathéodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Carathéodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point.

  11. A guidance manual for assessing scour potential using the South Carolina bridge-scour envelope curves

    USGS Publications Warehouse

    Benedict, Stephen T.; Caldwell, Andral W.; Feaster, Toby D.

    2014-01-01

    The U.S. Geological Survey, in cooperation with the South Carolina Department of Transportation, conducted a series of three field investigations of bridge scour in order to better understand regional trends of scour within South Carolina. The studies collected historic-scour data at approximately 200 riverine bridges including measurements of clear-water abutment, contraction, and pier scour, as well as live-bed contraction and pier scour. These investigations provided valuable insights for regional scour trends and yielded bridge-scour envelope curves for assessing scour potential associated with all components of scour at riverine bridges in South Carolina. The application and limitations of these envelop cureves were documents in three reports, Each repoort addresses different components of bridge scour and this, there is a need to develop an integrated procedure for applying the South Carolina bridge-scour envelope curves. To address this need, the U.S. Geological Survey and the South Carolina Department of Transportation initiated a cooperative effort to develop an integrated procedure and document the method in a guidance manual. In addition to developing the integrated procedure, field data from other investigations outside of South Carolina were used to verify the South Carolina bridge-source envelope curves.

  12. Energies of Screened Coulomb Potentials.

    ERIC Educational Resources Information Center

    Lai, C. S.

    1979-01-01

    This article shows that, by applying the Hellman-Feynman theorem alone to screened Coulomb potentials, the first four coefficients in the energy series in powers of the perturbation parameter can be obtained from the unperturbed Coulomb system. (Author/HM)

  13. Probing calculated O 2 + potential curves with an XUV-IR pump-probe experiment

    NASA Astrophysics Data System (ADS)

    Coerlin, Philipp; Fischer, Andreas; Schoenwald, Michael; Sperl, Alexander; Mizuno, Tomoya; Pfeifer, Thomas; Moshammer, Robert; Thumm, Uwe

    2015-05-01

    We study dissociative photo-ionization of O2 in a kinematically complete XUV-IR pump-probe experiment, preparing a vibrational wave packet in the potential of the binding O2+(a4Πu)state by ionization with a single XUV photon. After a variable time-delay the wave packet is promoted to the repulsive O2+(f4Πg)state by a weak IR probe pulse. Comparing the results of a coupled-channel simulation with the experimental kinetic-energy-release and quantum-beat spectra, we are able to discriminate between the adiabatic O2+potential-energy curves (PECs) calculated by. The overall agreement between simulated and experimental results is good; however, not all features of the experimental spectra could be reproduced using these PECs. Using a Morse potential adjusted to the experimental data instead, most features of the experimental spectra are well reproduced by our simulation. This optimized Morse potential is remarkably similar to the theoretically predicted PECs, demonstrating the sensitivity of our experimental method to small changes in the shape of the binding potential. Supported by the DoE, NSF, and Alexander von Humboldt foundation.

  14. Evaluation of the efficiency curve of a Cadmiun Telluride detector for low-energy photon spectrometry.

    PubMed

    Correia, Amanda Ribeiro; Iwahara, Akira; da Cruz, Paulo Alberto Lima; da Silva, Carlos José; Tauhata, Luiz; Poledna, Roberto; da Silva, Ronaldo Lins; de Queiroz Filho, Pedro Pacheco; Lopes, Ricardo Tadeu

    2016-10-01

    The performance of a Cadmiun Telluride (CdTe) detector for low energy photon spectrometry was evaluated. Collected data were analyzed using the basic software package available with the CdTe detector system and the COLEGRAM code developed for photopeak deconvolution at LNHB/France. Several calibrated point sources were used to determine the energy versus efficiency curve. The efficiency curve was used in the determination of main X-ray intensities of (153)Sm and (177)Lu.

  15. Evaluation of the efficiency curve of a Cadmiun Telluride detector for low-energy photon spectrometry.

    PubMed

    Correia, Amanda Ribeiro; Iwahara, Akira; da Cruz, Paulo Alberto Lima; da Silva, Carlos José; Tauhata, Luiz; Poledna, Roberto; da Silva, Ronaldo Lins; de Queiroz Filho, Pedro Pacheco; Lopes, Ricardo Tadeu

    2016-10-01

    The performance of a Cadmiun Telluride (CdTe) detector for low energy photon spectrometry was evaluated. Collected data were analyzed using the basic software package available with the CdTe detector system and the COLEGRAM code developed for photopeak deconvolution at LNHB/France. Several calibrated point sources were used to determine the energy versus efficiency curve. The efficiency curve was used in the determination of main X-ray intensities of (153)Sm and (177)Lu. PMID:27544313

  16. On the optimal performance and universal design curves of galloping energy harvesters

    NASA Astrophysics Data System (ADS)

    Bibo, A.; Daqaq, M. F.

    2014-01-01

    In this letter, we establish a universal relationship between a dimensionless version of the output power and the flow speed for galloping energy harvesters. This relationship yields a unique curve, which is only sensitive to the aerodynamic properties of the bluff body, but is, otherwise, invariant under any changes in the mechanical and electrical design parameters of the harvester. The curve permits a simple and direct comparative analysis of the energy harvesting performance of different bluff bodies so long that the other design parameters are kept constant. The universal curve is also shown to facilitate the optimization analysis, thereby providing significant insight into the optimal performance conditions.

  17. California Industrial Energy Efficiency Potential

    SciTech Connect

    Coito, Fred; Worrell, Ernst; Price, Lynn; Masanet, Eric; RafaelFriedmann; Rufo, Mike

    2005-06-01

    This paper presents an overview of the modeling approach andhighlights key findings of a California industrial energy efficiencypotential study. In addition to providing estimates of technical andeconomic potential, the study examines achievable program potential undervarious program-funding scenarios. The focus is on electricity andnatural gas savings for manufacturing in the service territories ofCalifornia's investor-owned utilities (IOUs). The assessment is conductedby industry type and by end use. Both crosscutting technologies andindustry-specific process measures are examined. Measure penetration intothe marketplace is modeled as a function of customer awareness, measurecost effectiveness, and perceived market barriers. Data for the studycomes from a variety of sources, including: utility billing records, theEnergy Information Association (EIA) Manufacturing Energy ConsumptionSurvey (MECS), state-sponsored avoided cost studies, energy efficiencyprogram filings, and technology savings and cost data developed throughLawrence Berkeley National Laboratory (LBNL). The study identifies 1,706GWh and 47 Mth (million therms) per year of achievable potential over thenext twelve years under recent levels of program expenditures, accountingfor 5.2 percent of industrial electricity consumption and 1.3 percent ofindustrial natural gas consumption. These estimates grow to 2,748 GWh and192 Mth per year if all cost-effective and achievable opportunities arepursued. Key industrial electricity end uses, in terms of energy savingspotential, include compressed air and pumping systems that combine toaccount for about half of the total achievable potential estimates. Fornatural gas, savings are concentrated in the boiler and process heatingend uses, accounting for over 99 percent to total achievablepotential.

  18. A Practical Anodic and Cathodic Curve Intersection Model to Understand Multiple Corrosion Potentials of Fe-Based Glassy Alloys in OH- Contained Solutions.

    PubMed

    Li, Y J; Wang, Y G; An, B; Xu, H; Liu, Y; Zhang, L C; Ma, H Y; Wang, W M

    2016-01-01

    A practical anodic and cathodic curve intersection model, which consisted of an apparent anodic curve and an imaginary cathodic line, was proposed to explain multiple corrosion potentials occurred in potentiodynamic polarization curves of Fe-based glassy alloys in alkaline solution. The apparent anodic curve was selected from the measured anodic curves. The imaginary cathodic line was obtained by linearly fitting the differences of anodic curves and can be moved evenly or rotated to predict the number and value of corrosion potentials.

  19. The potential of renewable energy

    SciTech Connect

    Not Available

    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.

  20. Solvent free energy curves for electron transfer reactions: A nonlinear solvent response model

    NASA Astrophysics Data System (ADS)

    Ichiye, Toshiko

    1996-05-01

    Marcus theory for electron transfer assumes a linear response of the solvent so that both the reactant and product free energy curves are parabolic functions of the solvent polarization, each with the same solvent force constant k characterizing the curvature. Simulation data by other workers indicate that the assumption of parabolic free energy curves is good for the Fe2+-Fe3+ self-exchange reaction but that the k of the reactant and product free energy curves are different for the reaction D0+A0→D1-+A1+. However, the fluctuations sampled in these simulations were not large enough to reach the activation barrier region, which was thus treated either by umbrella sampling or by parabolic extrapolation. Here, we present free energy curves calculated from a simple model of ionic solvation developed in an earlier paper by Hyun, Babu, and Ichiye, which we refer to here as the HBI model. The HBI model describes the nonlinearity of the solvent response due to the orientation of polar solvent molecules. Since it is a continuum model, it may be considered the first-order nonlinear correction to the linear response Born model. Moreover, in the limit of zero charge or infinite radius, the Born model and the Marcus relations are recovered. Here, the full free energy curves are calculated using analytic expressions from the HBI model. The HBI reactant and product curves have different k for D0+A0→D1-+A1+ as in the simulations, but examining the full curves shows they are nonparabolic due to the nonlinear response of the solvent. On the other hand, the HBI curves are close to parabolic for the Fe2+-Fe3+ reaction, also in agreement with simulations, while those for another self-exchange reaction D0-A1+ show greater deviations from parabolic behavior than the Fe2+-Fe3+ reaction. This indicates that transitions from neutral to charged species will have the largest deviations. Thus, the second moment of the polarization is shown to be a measure of the deviation from Marcus

  1. Influence of Dissipated Forming Energy on Flow Curves of Austenitic Stainless Steel

    NASA Astrophysics Data System (ADS)

    Steinheimer, Rainer; Engel, Bernd

    2011-08-01

    Finite element (FE) simulations are widely used to design sheet metal forming processes. Flow curves and forming limit curves of the semi-finished goods are required for these computations. Mostly flow curves are obtained by conversions of stress-strain caracteristics from uniaxial tensile tests. In these calculations, uniform strain and stress within the gauge length is postulated until reaching elongation without necking. This precondition is true only if specimens remain homogenous during the test procedure. Effects from dissipated mechanical energy and heat flow on the results of uniaxial tensile tests were examined with specimen made of austenitic stainless steels with practical experiments and FE simulations.

  2. Energy transmission through a double-wall curved stiffened panel using Green's theorem

    NASA Astrophysics Data System (ADS)

    Ghosh, Subha; Bhattacharya, Partha

    2015-04-01

    It is a common practice in aerospace and automobile industries to use double wall panels as fuselage skins or in window panels to improve acoustic insulation. However, the scientific community is yet to develop a reliable prediction method for a suitable vibro-acoustic model for sound transmission through a curved double-wall panel. In this quest, the present work tries to delve into the modeling of energy transmission through a double-wall curved panel. Subsequently the radiation of sound power into the free field from the curved panel in the low to mid frequency range is also studied. In the developed model to simulate a stiffened aircraft fuselage configuration, the outer wall is provided with longitudinal stiffeners. A modal expansion theory based on Green's theorem is implemented to model the energy transmission through an acoustically coupled double-wall curved panel. An elemental radiator approach is implemented to calculate the radiated energy from the curved surface in to the free field. The developed model is first validated with various numerical models available. It has been observed in the present study that the radius of curvature of the surface has a prominent effect on the behavior of radiated sound power into the free field. Effect of the thickness of the air gap between the two curved surfaces on the sound power radiation has also been noted.

  3. Assessing potential scour using the South Carolina bridge-scour envelope curves

    USGS Publications Warehouse

    Benedict, Stephen T.; Feaster, Toby D.; Caldwell, Andral

    2016-09-30

    SummaryBridge-scour equations presented in the Federal Highway Administration Hydraulic Engineering Circular No. 18 reflect the current state-of-the practice for predicting scour at bridges. Although these laboratory-derived equations provide an important resource for assessing scour potential, there is a measure of uncertainty when applying these equations to field conditions. The uncertainty and limitations have been acknowledged by laboratory researchers and confirmed in field investigations.Because of the uncertainty associated with bridge-scour equations, HEC-18 recommends that engineers evaluate the computed scour depths obtained from the equations and modify the resulting data if they appear unreasonable. Perhaps the best way to evaluate the reasonableness of predicted scour is to compare it to field measurements of historic scour. Historic field data show scour depths resulting from high flows and provide a reference for evaluating predicted scour. It is rare, however, that such data are available at or near a site of interest, making the evaluation of predicted scour as compared to field data difficult if not impossible. Realizing the value of historic scour measurements, the U.S. Geological Survey (USGS), in cooperation with the South Carolina Department of Transportation (SCDOT), conducted a series of three field investigations to collect historic scour data with the goal of understanding regional trends of scour at riverine bridges in South Carolina.Historic scour measurements, including measurements of clear-water abutment, contraction, and pier scour, as well as live-bed contraction and pier scour, were made at more than 200 bridges. These field investigations provided valuable insights into regional scour trends and yielded regional bridge-scour envelope curves that can be used as supplementary tools for assessing all components of scour at riverine bridges in South Carolina.The application and limitations of these envelope curves were documented in

  4. A triangular element based on generalized potential energy concepts

    NASA Technical Reports Server (NTRS)

    Thomas, G. R.; Gallagher, R. H.

    1976-01-01

    Stiffness equations are formulated for a doubly-curved triangular thin shell finite element. The strain energy component of the potential energy is first expressed in terms of displacements and displacement gradients with the aid of consistent deep shell strain-displacement equations. The element in-plane and normal displacement fields are approximated by complete cubic polynomials. These functions do not satisfy the interelement displacement admissibility conditions. Satisfaction is forced by the imposition of constraint conditions on the interelement boundaries; the constraints represent the modification of the potential energy. Some numerical results for a pinched cylinder, a cylindrical sphere, and a pinched sphere are examined.

  5. Thermophotovoltaic energy conversion: Technology and market potential

    NASA Astrophysics Data System (ADS)

    Ostrowski, Leon J.; Pernisz, Udo C.; Fraas, Lewis M.

    1996-02-01

    This report contains material displayed on poster panels during the Conference. The purpose of the contribution was to present a summary of the business overview of thermophotovoltaic generation of electricity and its market potential. The market analysis has shown that the TPV market, while currently still in an early nucleation phase, is evolving into a range of small niche markets out of which larger-size opportunities can emerge. Early commercial applications on yachts and recreational vehicles which require a quiet and emission-free compact electrical generator fit the current TPV technology and economics. Follow-on residential applications are attractive since they can combine generation of electricity with space and hot water heating in a co-generation system. Development of future markets in transportation, both private and communal or industrial, will be driven by legislation requiring emission-free vehicles, and by a reduction in TPV systems cost. As a result of ``moving down the learning curve,'' growing power and consumer markets are predicted to come into reach of TPV systems, a development favored by high overall energy conversion efficiency due to high radiation energy density and to high electric conversion efficiency available with photovoltaic cells.

  6. A new method for testing pile by single-impact energy and P-S curve

    NASA Astrophysics Data System (ADS)

    Xu, Zhao-Yong; Duan, Yong-Kang; Wang, Bin; Hu, Yi-Li; Yang, Run-Hai; Xu, Jun; Zhao, Jin-Ming

    2004-11-01

    By studying the pile-formula and stress-wave methods ( e.g., CASE method), the authors propose a new method for testing piles using the single-impact energy and P-S curves. The vibration and wave figures are recorded, and the dynamic and static displacements are measured by different transducers near the top of piles when the pile is impacted by a heavy hammer or micro-rocket. By observing the transformation coefficient of driving energy (total energy), the consumed energy of wave motion and vibration and so on, the vertical bearing capacity for single pile is measured and calculated. Then, using the vibration wave diagram, the dynamic relation curves between the force ( P) and the displacement ( S) is calculated and the yield points are determined. Using the static-loading test, the dynamic results are checked and the relative constants of dynamic-static P-S curves are determined. Then the subsidence quantity corresponding to the bearing capacity is determined. Moreover, the shaped quality of the pile body can be judged from the formation of P-S curves.

  7. Application of Direct Current Potential Drop for the J-integral vs. Crack Growth Resistance Curve Characterization

    SciTech Connect

    Chen, Xiang; Nanstad, Randy K; Sokolov, Mikhail A

    2014-01-01

    The direct current potential drop (DCPD) technique has been applied to derive the J-integral vs. crack growth resistance curve (J-R curve) for fracture toughness characterization of structural materials. The test matrix covered three materials including type 316LN stainless steels, Ni-based alloy 617, and one ferritic-martensitic steel, three specimen configurations including standard compact, single edge bending, and disk-shaped compact specimens, and temperatures ranging from 20 C to 650 C. When compared with baseline J-R curves derived from the ASTM normalization method, the original J-R curves from the DCPD technique yielded much smaller Jq values due to the influence of crack blunting, plastic deformation, etc. on potential drop. To counter these effects, a new procedure for adjusting DCPD J-R curves was proposed. After applying the new adjustment procedure, the average difference in Jq between the DCPD technique and the normalization method was only 5.2% and the difference in tearing modulus was 7.4%. The promising result demonstrates the applicability of the DCPD technique for the J-R curve characterization especially in extreme environments, such as elevated temperatures, where the conventional elastic unloading compliance method faces considerable challenges.

  8. Auditory steady-state evoked potentials vs. compound action potentials for the measurement of suppression tuning curves in the sedated dog puppy.

    PubMed

    Markessis, Emily; Poncelet, Luc; Colin, Cécile; Hoonhorst, Ingrid; Collet, Grégory; Deltenre, Paul; Moore, Brian C J

    2010-06-01

    Auditory steady-state evoked potential (ASSEP) tuning curves were compared to compound action potential (CAP) tuning curves, both measured at 2 Hz, using sedated beagle puppies. The effect of two types of masker (narrowband noise and sinusoidal) on the tuning curve parameters was assessed. Whatever the masker type, CAP tuning curve parameters were qualitatively and quantitatively similar to the ASSEP ones, with a similar inter-subject variability, but with a greater incidence of upward tip displacement. Whatever the procedure, sinusoidal maskers produced sharper tuning curves than narrow-band maskers. Although these differences are not likely to have significant implications for clinical work, from a fundamental point of view, their origin requires further investigations. The same amount of time was needed to record a CAP and an ASSEP 13-point tuning curve. The data further validate the ASSEP technique, which has the advantages of having a smaller tendency to produce upward tip shifts than the CAP technique. Moreover, being non invasive, ASSEP tuning curves can be easily repeated over time in the same subject for clinical and research purposes.

  9. Geothermal Energy: Tapping the Potential

    ERIC Educational Resources Information Center

    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…

  10. A Practical Anodic and Cathodic Curve Intersection Model to Understand Multiple Corrosion Potentials of Fe-Based Glassy Alloys in OH- Contained Solutions

    PubMed Central

    Li, Y. J.; Wang, Y. G.; An, B.; Xu, H.; Liu, Y.; Zhang, L. C.; Ma, H. Y.; Wang, W. M.

    2016-01-01

    A practical anodic and cathodic curve intersection model, which consisted of an apparent anodic curve and an imaginary cathodic line, was proposed to explain multiple corrosion potentials occurred in potentiodynamic polarization curves of Fe-based glassy alloys in alkaline solution. The apparent anodic curve was selected from the measured anodic curves. The imaginary cathodic line was obtained by linearly fitting the differences of anodic curves and can be moved evenly or rotated to predict the number and value of corrosion potentials. PMID:26771194

  11. Activation energy of the low-load NaCl transition from nanoindentation loading curves.

    PubMed

    Kaupp, Gerd

    2014-01-01

    Access to activation energies E(a) of phase transitions is opened by unprecedented analyses of temperature dependent nanoindentation loading curves. It is based on kinks in linearized loading curves, with additional support by coincidence of kink and electrical conductivity of silicon loading curves. Physical properties of B1, B2, NaCl and further phases are discussed. The normalized low-load transition energy of NaCl (Wtrans/µN) increases with temperature and slightly decreases with load. Its semi-logarithmic plot versus T obtains activation energy E(a)/µN for calculation of the transition work for all interesting temperatures and pressures. Arrhenius-type activation energy (kJ/mol) is unavailable for indentation phase transitions. The E(a) per load normalization proves insensitive to creep-on-load, which excludes normalization to depth or volume for large temperature ranges. Such phase transition E(a)/µN is unprecedented material's property and will be of practical importance for the compatibility of composite materials under impact and further shearing interactions at elevated temperatures.

  12. Potential of renewable and alternative energy sources

    NASA Astrophysics Data System (ADS)

    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.

  13. Divergence identities in curved space-time a resolution of the stress-energy problem

    NASA Astrophysics Data System (ADS)

    Yilmaz, Hüseyin

    1989-03-01

    It is noted that the joint use of two basic differential identities in curved space-time, namely, 1) the Einstein-Hilbert identity (1915), and 2) the identity of P. Freud (1939), permits a viable alternative to general relativity and a resolution of the "field stress-energy" problem of the gravitational theory. (A tribute to Eugene P. Wigner's 1957 presidential address to the APS)

  14. Exploring the Potential Diversity of Early Type Ia Supernova Light Curves

    NASA Astrophysics Data System (ADS)

    Piro, Anthony L.; Morozova, Viktoriya S.

    2016-07-01

    During the first several days after explosion, Type Ia supernova light curves probe the outer layers of the exploding star, and therefore provide important clues for identifying their progenitors. We investigate how both the shallow 56Ni distribution and the presence of circumstellar material shape these early light curves. This is performed using a series of numerical experiments with parameterized properties for systematic exploration. Although not all of the considered models may be realized in nature (and indeed there are arguments why some of them should not occur), the spirit of this work is to provide a broader exploration of the diversity of possibilities. We find that shallower 56Ni leads to steeper, bluer light curves. Differences in the shape of the rise can introduce errors in estimating the explosion time, and thus impact efforts to infer upper limits on the progenitor or companion radius from a lack of observed shock cooling emission. Circumstellar material can lead to significant luminosity during the first few days, but its presence can be difficult to identify depending on the degree of nickel mixing. In some cases, the hot emission of circumstellar material may even lead to a signature similar to an interaction with a companion, and thus in the future additional diagnostics should be gathered for properly assessing early light curves.

  15. Exam Question Exchange: Potential Energy Surfaces.

    ERIC Educational Resources Information Center

    Alexander, John J., Ed.

    1988-01-01

    Presents three examination questions, graded in difficulty, that explore the topic of potential energy surfaces using a diagrammatic approach. Provides and discusses acceptable solutions including diagrams. (CW)

  16. A curved detection-slit to improve ERD (Elastic Recoil Detection) energy/depth resolution

    SciTech Connect

    Brice, D.K.; Doyle, B.L.

    1989-01-01

    Recoil atoms detected in Elastic Recoil Detection (ERD) experiments emerge from an initial collision area along cones of constant energy due to the cylindrical symmetry of the elastic scattering cross section. The constant energy cones therefore intercept planar slit plates placed before the detectors in conic sections. For ease of fabrication slits are typically configured as long narrow rectangles, and as a result energy resolution is adversely affected. It has been shown that the kinematic broadening caused by using rectangular slits is minimized when L = 2 (W z tan/Theta//sub recoil/)/sup 1/2/ where W is the slit width, L is the slit length, z is the slit-target distance and /Theta//sub recoil/ is the lab-frame recoil angle. The improved energy resolution which results when rectangular slits are replaced by appropriate curved slits is examined here. Formulas are given for the conic sections associated with the curved slits as a function of experimental geometry. When slit dimensions are small compared with the full extent of the conic section slit geometry can be accurately approximated as the arc of a circle with radius R/sub c/ = z tan/Theta//sub recoil/. Energy loss effects on the resolution are also accounted for in our treatment. The use of curved slits with L = 4 (W z tan/Theta//sub recoil/)/sup 1/2/ is shown to improve kinematic broadening by /approximately/50% as compared to optimized rectangular slits of the same area. 2 refs., 5 figs.

  17. Potential shift correction in multivariate curve resolution of voltammetric data. General formulation and application to some experimental systems.

    PubMed

    Alberich, Arístides; Díaz-Cruz, José Manuel; Ariño, Cristina; Esteban, Miquel

    2008-01-01

    A new mathematical algorithm is proposed to correct the progressive potential shift of some voltammetric signals that decrease the linearity of the data. The corrected data matrix can be further analysed by Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) and the vector including the potential shift corrections can be fitted to specific equations such as that by DeFord-Hume. A detailed discussion is given on the different cases of potential shift correction, and, in some of them, mathematical simulation is made or experimental systems [Cd(ii)-glutathione and Zn(ii)-glycine] are analysed.

  18. Energy technologies evaluated against climate targets using a cost and carbon trade-off curve.

    PubMed

    Trancik, Jessika E; Cross-Call, Daniel

    2013-06-18

    Over the next few decades, severe cuts in emissions from energy will be required to meet global climate-change mitigation goals. These emission reductions imply a major shift toward low-carbon energy technologies, and the economic cost and technical feasibility of mitigation are therefore highly dependent upon the future performance of energy technologies. However, existing models do not readily translate into quantitative targets against which we can judge the dynamic performance of technologies. Here, we present a simple, new model for evaluating energy-supply technologies and their improvement trajectories against climate-change mitigation goals. We define a target for technology performance in terms of the carbon intensity of energy, consistent with emission reduction goals, and show how the target depends upon energy demand levels. Because the cost of energy determines the level of adoption, we then compare supply technologies to one another and to this target based on their position on a cost and carbon trade-off curve and how the position changes over time. Applying the model to U.S. electricity, we show that the target for carbon intensity will approach zero by midcentury for commonly cited emission reduction goals, even under a high demand-side efficiency scenario. For Chinese electricity, the carbon intensity target is relaxed and less certain because of lesser emission reductions and greater variability in energy demand projections. Examining a century-long database on changes in the cost-carbon space, we find that the magnitude of changes in cost and carbon intensity that are required to meet future performance targets is not unprecedented, providing some evidence that these targets are within engineering reach. The cost and carbon trade-off curve can be used to evaluate the dynamic performance of existing and new technologies against climate-change mitigation goals.

  19. Contrastive studies of potential energy functions of some diatomic molecules

    NASA Astrophysics Data System (ADS)

    Abdallah, Hassan H.; Abdullah, Hewa Y.

    2016-03-01

    It was proposed that iron hydride, FeH, would be formed only on grains at the clouds through the reaction of the adsorbed H atoms or H2 molecules with the adsorbed Fe atoms on the grains. The importance of FeH in Astrophysics presents an additional motivation to study its energetic, spectroscopic constants and Potential Energy Curves. The structural optimization for ground state of FeH was calculated by different theoretical methods, namely, Hartree-Fock (HF), the density functional theory (DFT), B3LYP, MP2 method and QCISD(T) methods and compared with available data from the literature. The single ionized forms, cation and anion, were also obtained at the same level of calculations. Charges, dipole moment, geometrical parameters, molecular orbital energies and spectroscopic parameters were calculated and reported. In addition, the molecular ionization potential, electron affinity and dissociation energy were investigated.

  20. Amino acid tautomerization reactions in aqueous solution via concerted and assisted mechanisms using free energy curves from MD simulation.

    PubMed

    Tolosa, Santiago; Hidalgo, Antonio; Sansón, Jorge A

    2012-11-01

    A theoretical study is described of chemical reactions in solution by means of molecular dynamics simulations, with solute-solvent interaction potentials derived from AMBER van der Waals parameters and QM/MM electrostatic charges in solution. The solvent is used as the reaction coordinate, and the free energy curves to calculate the properties related to the reaction mechanism. The proposed scheme is applied to the tautomerization process in aqueous solution for some amino acids H(2)NCHR-COOH (with R = H being glycine, R = CH(3) alanine, R = CH(2)OH serine, and R = CH(2)COOH aspartic acid), focusing on the role of the solvent in the reaction (assisted versus unassisted mechanisms) and on the effect of the hydrophilic/hydrophobic character of the radical R on the activation and reaction energies.

  1. Potential Water and Energy Savings from Showerheads

    SciTech Connect

    Biermayer, Peter J.

    2005-09-28

    This paper estimates the benefits and costs of six water reduction scenarios. Benefits and costs of showerhead scenarios are ranked in this paper by an estimated water reduction percentage. To prioritize potential water and energy saving scenarios regarding showerheads, six scenarios were analyzed for their potential water and energy savings and the associated dollar savings to the consumer.

  2. Polarization curve measurements combined with potential probe sensing for determining current density distribution in vanadium redox-flow batteries

    NASA Astrophysics Data System (ADS)

    Becker, Maik; Bredemeyer, Niels; Tenhumberg, Nils; Turek, Thomas

    2016-03-01

    Potential probes are applied to vanadium redox-flow batteries for determination of effective felt resistance and current density distribution. During the measurement of polarization curves in 100 cm2 cells with different carbon felt compression rates, alternating potential steps at cell voltages between 0.6 V and 2.0 V are applied. Polarization curves are recorded at different flow rates and states of charge of the battery. Increasing compression rates lead to lower effective felt resistances and a more uniform resistance distribution. Low flow rates at high or low state of charge result in non-linear current density distribution with high gradients, while high flow rates give rise to a nearly linear behavior.

  3. Energy of Cohesion, Compressibility, and the Potential Energy Functions of the Graphite System

    NASA Technical Reports Server (NTRS)

    Girifalco, L. A.; Lad, R. A.

    1956-01-01

    The lattice summations of the potential energy of importance in the graphite system have been computed by direct summation assuming a Lennard-Jones 6-12 potential between carbon atoms. From these summations, potential energy curves were constructed for interactions between a carbon atom and a graphite monolayer, between a carbon atom and a graphite surface, between a graphite monolayer and a semi-infinite graphite crystal and between two graphite semi-infinite crystals. Using these curves, the equilibrium distance between two isolated physically interacting carbon atoms was found to be 2.70 a, where a is the carbon-carbon distance in a graphite sheet. The distance between a surface plane and the rest of the crystal was found to be 1.7% greater than the interlayer spacing. Theoretical values of the energy of cohesion and the compressibility were calculated from the potential curve for the interaction between two semi-infinite crystals. They were (delta)E(sub c) = -330 ergs/sq cm and beta =3.18x10(exp -12)sq cm/dyne, respectively. These compared favorably with the experimental values of (delta)E(sub c) = -260 ergs/sq cm and beta = 2.97 X 10(exp -2) sq cm/dyne.

  4. Geothermal Energy Potential in Western United States

    ERIC Educational Resources Information Center

    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)

  5. Energy potential of modern landfills

    SciTech Connect

    Bogner, J.E.

    1990-01-01

    Methane produced by refuse decomposition in a sanitary landfill can be recovered for commercial use. Landfill methane is currently under-utilized, with commercial recovery at only a small percentage of US landfills. New federal regulations mandating control of landfill gas migration and atmospheric emissions are providing impetus to methane recovery schemes as a means of recovering costs for increased environmental control. The benefits of landfill methane recovery include utilization of an inexpensive renewable energy resource, removal of explosive gas mixtures from the subsurface, and mitigation of observed historic increases in atmospheric methane. Increased commercial interest in landfill methane recovery is dependent on the final form of Clean Air Act amendments pertaining to gaseous emissions from landfills; market shifts in natural gas prices; financial incentives for development of renewable energy resources; and support for applied research and development to develop techniques for increased control of the gas generation process in situ. This paper will discuss the controls on methane generation in landfills. In addition, it will address how landfill regulations affect landfill design and site management practices which, in turn, influence decomposition rates. Finally, future trends in landfilling, and their relationship to gas production, will be examined. 19 refs., 2 figs., 3 tabs.

  6. Reconstructing Folding Energy Landscape Profiles from Nonequilibrium Pulling Curves with an Inverse Weierstrass Integral Transform

    NASA Astrophysics Data System (ADS)

    Engel, Megan C.; Ritchie, Dustin B.; Foster, Daniel A. N.; Beach, Kevin S. D.; Woodside, Michael T.

    2014-12-01

    The energy landscapes that drive structure formation in biopolymers are difficult to measure. Here we validate experimentally a novel method to reconstruct landscape profiles from single-molecule pulling curves using an inverse Weierstrass transform (IWT) of the Jarzysnki free-energy integral. The method was applied to unfolding measurements of a DNA hairpin, replicating the results found by the more-established weighted histogram (WHAM) and inverse Boltzmann methods. Applying both WHAM and IWT methods to reconstruct the folding landscape for a RNA pseudoknot having a stiff energy barrier, we found that landscape features with sharper curvature than the force probe stiffness could not be recovered with the IWT method. The IWT method is thus best for analyzing data from stiff force probes such as atomic force microscopes.

  7. Wave Energy Potential in the Latvian EEZ

    NASA Astrophysics Data System (ADS)

    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.

  8. Environmental costs and renewable energy: re-visiting the Environmental Kuznets Curve.

    PubMed

    López-Menéndez, Ana Jesús; Pérez, Rigoberto; Moreno, Blanca

    2014-12-01

    The environmental costs of economic development have received increasing attention during the last years. According to the World Energy Outlook (2013) sustainable energy policies should be promoted in order to spur economic growth and environmental protection in a global context, particularly in terms of reducing greenhouse gas emissions that contribute to climate change. Within this framework, the European Union aims to achieve the "20-20-20" targets, including a 20% reduction in EU greenhouse gas emissions from 1990 levels, a raise in the share of EU energy consumption produced from renewable resources to 20% and a 20% improvement in the EU's energy efficiency. Furthermore, the EU "Energy Roadmap 2050" has been recently adopted as a basis for developing a long-term European energy framework, fighting against climate change through the implementation of energy efficiency measures and the reduction of emissions. This paper focuses on the European context and attempts to explain the impact of economic growth on CO2 emissions through the estimation of an Environmental Kuznets Curve (EKC) using panel data. Moreover, since energy seems to be at the heart of the environmental problem it should also form the core of the solution, and therefore we provide some extensions of the EKC by including renewable energy sources as explanatory variables in the proposed models. Our data sets are referred to the 27 countries of the European Union during the period 1996-2010. With this information, our empirical results provide some interesting evidence about the significant impacts of renewable energies on CO2 emissions, suggesting the existence of an extended EKC.

  9. Investigation of the energy dependence of the orbital light curve in LS 5039

    NASA Astrophysics Data System (ADS)

    Chang, Z.; Zhang, S.; Ji, L.; Chen, Y. P.; Kretschmar, P.; Kuulkers, E.; Collmar, W.; Liu, C. Z.

    2016-08-01

    LS 5039 is so far the best studied γ-ray binary system at multi-wavelength energies. A time resolved study of its spectral energy distribution (SED) shows that above 1 keV its power output is changing along its binary orbit as well as being a function of energy. To disentangle the energy dependence of the power output as a function of orbital phase, we investigated in detail the orbital light curves as derived with different telescopes at different energy bands. We analysed the data from all existing INTEGRAL/IBIS/ISGRI observations of the source and generated the most up-to-date orbital light curves at hard X-ray energies. In the γ-ray band, we carried out orbital phase-resolved analysis of Fermi-LAT data between 30 MeV and 10 GeV in 5 different energy bands. We found that, at ≲100 MeV and ≳1 TeV the peak of the γ-ray emission is near orbital phase 0.7, while between ˜100 MeV and ˜1 GeV it moves close to orbital phase 1.0 in an orbital anti-clockwise manner. This result suggests that the transition region in the SED at soft γ-rays (below a hundred MeV) is related to the orbital phase interval of 0.5-1.0 but not to the one of 0.0-0.5, when the compact object is "behind" its companion. Another interesting result is that between 3 and 20 GeV no orbital modulation is found, although Fermi-LAT significantly (˜18σ) detects LS 5039. This is consistent with the fact that at these energies, the contributions to the overall emission from the inferior conjunction phase region (INFC, orbital phase 0.45 to 0.9) and from the superior conjunction phase region (SUPC, orbital phase 0.9 to 0.45) are equal in strength. At TeV energies the power output is again dominant in the INFC region and the flux peak occurs at phase ˜0.7.

  10. Investigation of the energy dependence of the orbital light curve in LS 5039

    NASA Astrophysics Data System (ADS)

    Chang, Z.; Zhang, S.; Ji, L.; Chen, Y. P.; Kretschmar, P.; Kuulkers, E.; Collmar, W.; Liu, C. Z.

    2016-11-01

    LS 5039 is so far the best-studied γ-ray binary system at multiwavelength energies. A time-resolved study of its spectral energy distribution (SED) shows that above 1 keV its power output is changing along its binary orbit as well as being a function of energy. To disentangle the energy dependence of the power output as a function of orbital phase, we investigated in detail the orbital light curves as derived with different telescopes at different energy bands. We analysed the data from all existing International Gamma-Ray Astrophysics Laboratory (INTEGRAL)/INTEGRAL on-board Imager/INTEGRAL Soft Gamma-Ray Imager observations of the source and generated the most up-to-date orbital light curves at hard X-ray energies. In the γ-ray band, we carried out orbital phase-resolved analysis of Fermi-Large Area Telescope (LAT) data between 30 MeV and 10 GeV in five different energy bands. We found that, at ≲100 MeV and ≳1 TeV the peak of the γ-ray emission is near orbital phase 0.7, while between ˜100 MeV and ˜1 GeV it moves close to orbital phase 1.0 in an orbital anticlockwise manner. This result suggests that the transition region in the SED at soft γ-rays (below a hundred MeV) is related to the orbital phase interval of 0.5-1.0 but not to the one of 0.0-0.5, when the compact object is `behind' its companion. Another interesting result is that between 3 and 20 GeV no orbital modulation is found, although Fermi-LAT significantly (˜18σ) detects LS 5039. This is consistent with the fact that at these energies, the contributions to the overall emission from the inferior conjunction phase region (INFC, orbital phase 0.45-0.9) and from the superior conjunction phase region (orbital phase 0.9-0.45) are equal in strength. At TeV energies the power output is again dominant in the INFC region and the flux peak occurs at phase ˜0.7.

  11. Characteristic overpressure-impulse-distance curves for vapour cloud explosions using the TNO Multi-Energy model.

    PubMed

    Díaz Alonso, Fernando; González Ferradás, Enrique; Sánchez Pérez, Juan Francisco; Miñana Aznar, Agustín; Ruiz Gimeno, José; Martínez Alonso, Jesús

    2006-09-21

    A number of models have been proposed to calculate overpressure and impulse from accidental industrial explosions. When the blast is produced by ignition of a vapour cloud, the TNO Multi-Energy model is widely used. From the curves given by this model, data are fitted to obtain equations showing the relationship between overpressure, impulse and distance. These equations, referred herein as characteristic curves, can be fitted by means of power equations, which depend on explosion energy and charge strength. Characteristic curves allow the determination of overpressure and impulse at each distance.

  12. Characteristic overpressure-impulse-distance curves for vapour cloud explosions using the TNO Multi-Energy model.

    PubMed

    Díaz Alonso, Fernando; González Ferradás, Enrique; Sánchez Pérez, Juan Francisco; Miñana Aznar, Agustín; Ruiz Gimeno, José; Martínez Alonso, Jesús

    2006-09-21

    A number of models have been proposed to calculate overpressure and impulse from accidental industrial explosions. When the blast is produced by ignition of a vapour cloud, the TNO Multi-Energy model is widely used. From the curves given by this model, data are fitted to obtain equations showing the relationship between overpressure, impulse and distance. These equations, referred herein as characteristic curves, can be fitted by means of power equations, which depend on explosion energy and charge strength. Characteristic curves allow the determination of overpressure and impulse at each distance. PMID:16704903

  13. Dissecting the Species Energy Curve Geographically for Conservation Implications: A Case Study for North American Birds

    NASA Astrophysics Data System (ADS)

    Hansen, A. J.; Phillips, L. B.; Flather, C. H.

    2008-12-01

    Ecosystem energy is now recognized as a primary correlate and potential driver of global patterns of species richness. The increasingly well tested species energy relationship (SER) is now ripe for application to conservation management, and recent advances in satellite technology make this more feasible. The first step in using species energy theory (SET) as a management tool requires that we recognize the best energy correlates of species richness and the nature of the relationship across a wide range of energy levels. While this question has been addressed many times previously, this research utilizes recent advances in satellite data that show promise in improving our understanding of potential underlying mechanisms. We found that MODIS Annual average Gross Primary Production was the strongest correlated with avian richness, with a quadratic model as the strongest model. This negative slope of the quadratic model was tested and confirmed to have a significant negative slope at the highest energy levels. This finding demonstrates that there are three different slopes to the SER across the energy gradient of North America: positive, flat and negative. If energy has a causal relationship with richness, then in low energy areas energy causes richness to increase, energy has little effect in intermediate energy areas, and energy depresses richness in the highest energy areas. This information provides a basis for applications to conservation management, such as prioritizing land allocation to favor places of high conservation value. Knowledge of the mechanisms underlying the SER may provide a basis for manipulation of nutrients, vegetation structure, and/or disturbance regimes to favor higher levels of diversity in a given place. These strategies will likely be most effective if tailored to the local energy gradient.

  14. Electrochemistry of cations in diopsidic melt - Determining diffusion rates and redox potentials from voltammetric curves

    NASA Technical Reports Server (NTRS)

    Colson, Russell O.; Haskin, Larry A.; Crane, Daniel

    1990-01-01

    Results are presented on determinations of reduction potentials and their temperature dependence of selected ions in diopsidic melt, by using linear sweep voltammetry. Diffusion coefficients were measured for cations of Eu, Mn, Cr, and In. Enthalpies and entropies of reduction were determined for the cations V(V), Cr(3+), Mn(2+), Mn(3+), Fe(2+), Cu(2+), Mo(VI), Sn(IV), and Eu(3+). Reduction potentials were used to study the structural state of cations in the melt.

  15. Wind energy in China: Estimating the potential

    NASA Astrophysics Data System (ADS)

    Yuan, Jiahai

    2016-07-01

    Persistent and significant curtailment has cast concern over the prospects of wind power in China. A comprehensive assessment of the production of energy from wind has identified grid-integrated wind generation potential at 11.9–14% of China's projected energy demand by 2030.

  16. Shape of dose-survival curves for mammalian cells and repair of potentially lethal damage analyzed by hypertonic treatment

    SciTech Connect

    Pohlit, W.; Heyder, I.R.

    1981-09-01

    During the usual procedure of testing cell survival by colony-forming ability, repair of potentially lethal damage (PLD) takes place. By incubating the cells in hypertonic suspension a certain part of this repair can be inhibited, leading to an exponential dose-survival curve as expected from the Poisson distribution of lethal events in the cells. If such a hypertonic treatment is performed after increasing intervals following irradiation with x rays, curves with increasing shoulder length are obtained. Quantitative analysis of the kinetics of this repair shows that PLD is repaired for about 1 h after irradiation by a saturated repair system which eliminates about one lesion per 15 min per cell independent of the applied absorbed dose. PLD not eliminated by this last system is repaired by an unsaturated system with a time constant of several hours. Repair of PLD after x irradiation proceeds quantitatively in this way in plateau-phase cells suspended in a conditioned medium, which seems optimal for such repair. If these cells are suspended after irradiation in normal nutrient medium a certain fraction of the PLD is transformed into irreparable damage. The final survival after repair in nutrient medium is then identical with that obtained by the usual measurement of colony-forming ability on nutrient agar. This indicates that the shoulder in dose-survival curves for plateau phase cells ispartly due to repair of PLD and partly due to manifestation of this damage during repair time.

  17. Economic Energy Savings Potential in Federal Buildings

    SciTech Connect

    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.

  18. Applying supersymmetry to energy dependent potentials

    SciTech Connect

    Yekken, R.; Lassaut, M.; Lombard, R.J.

    2013-11-15

    We investigate the supersymmetry properties of energy dependent potentials in the D=1 dimensional space. We show the main aspects of supersymmetry to be preserved, namely the factorization of the Hamiltonian, the connections between eigenvalues and wave functions of the partner Hamiltonians. Two methods are proposed. The first one requires the extension of the usual rules via the concept of local equivalent potential. In this case, the superpotential becomes depending on the state. The second method, applicable when the potential depends linearly on the energy, is similar to what has been already achieved by means of the Darboux transform. -- Highlights: •Supersymmetry extended to energy dependent potentials. •Generalization of the concept of superpotential. •An alternative method used for linear E-dependence leads to the same results as Darboux transform.

  19. Part-load performance characterization and energy savings potential of the RTU challenge unit: Carrier weather expert

    SciTech Connect

    Wang, Weimin; Katipamula, Srinivas; Taasevigen, Danny J.

    2015-09-29

    This report documents the development of part-load performance curves and there use with the EnergyPlus simulation tool to estimate the potential savings from the use of WeatherExpert units compared to other standard options.

  20. IMPROVED DARK ENERGY CONSTRAINTS FROM {approx}100 NEW CfA SUPERNOVA TYPE Ia LIGHT CURVES

    SciTech Connect

    Hicken, Malcolm; Challis, Peter; Kirshner, Robert P.; Wood-Vasey, W. Michael; Blondin, Stephane; Jha, Saurabh; Kelly, Patrick L.; Rest, Armin E-mail: kirshner@cfa.harvard.edu

    2009-08-01

    We combine the CfA3 supernovae Type Ia (SN Ia) sample with samples from the literature to calculate improved constraints on the dark energy equation of state parameter, w. The CfA3 sample is added to the Union set of Kowalski et al. to form the Constitution set and, combined with a BAO prior, produces 1 + w = 0.013{sup +0.066} {sub -0.068} (0.11 syst), consistent with the cosmological constant. The CfA3 addition makes the cosmologically useful sample of nearby SN Ia between 2.6 and 2.9 times larger than before, reducing the statistical uncertainty to the point where systematics play the largest role. We use four light-curve fitters to test for systematic differences: SALT, SALT2, MLCS2k2 (R{sub V} = 3.1), and MLCS2k2 (R{sub V} = 1.7). SALT produces high-redshift Hubble residuals with systematic trends versus color and larger scatter than MLCS2k2. MLCS2k2 overestimates the intrinsic luminosity of SN Ia with 0.7 < {delta} < 1.2. MLCS2k2 with R{sub V} = 3.1 overestimates host-galaxy extinction while R{sub V} {approx} 1.7 does not. Our investigation is consistent with no Hubble bubble. We also find that, after light-curve correction, SN Ia in Scd/Sd/Irr hosts are intrinsically fainter than those in E/S0 hosts by 2{sigma}, suggesting that they may come from different populations. We also find that SN Ia in Scd/Sd/Irr hosts have low scatter (0.1 mag) and reddening. Current systematic errors can be reduced by improving SN Ia photometric accuracy, by including the CfA3 sample to retrain light-curve fitters, by combining optical SN Ia photometry with near-infrared photometry to understand host-galaxy extinction, and by determining if different environments give rise to different intrinsic SN Ia luminosity after correction for light-curve shape and color.

  1. Improved Dark Energy Constraints From ~ 100 New CfA Supernova Type Ia Light Curves

    SciTech Connect

    Hicken, Malcolm; Wood-Vasey, W.Michael; Blondin, Stephane; Challis, Peter; Jha, Saurabh; Kelly, Patrick L.; Rest, Armin; Kirshner, Robert P.; /Harvard-Smithsonian Ctr. Astrophys.

    2012-04-06

    We combine the CfA3 supernovae Type Ia (SN Ia) sample with samples from the literature to calculate improved constraints on the dark energy equation of state parameter, w. The CfA3 sample is added to the Union set of Kowalski et al. to form the Constitution set and, combined with a BAO prior, produces 1 + w = 0.013{sub -0.068}{sup +0.066} (0.11 syst), consistent with the cosmological constant. The CfA3 addition makes the cosmologically useful sample of nearby SN Ia between 2.6 and 2.9 times larger than before, reducing the statistical uncertainty to the point where systematics play the largest role. We use four light-curve fitters to test for systematic differences: SALT, SALT2, MLCS2k2 (R{sub V} = 3.1), and MLCS2k2 (R{sub V} = 1.7). SALT produces high-redshift Hubble residuals with systematic trends versus color and larger scatter than MLCS2k2. MLCS2k2 overestimates the intrinsic luminosity of SN Ia with 0.7 < {Delta} < 1.2. MLCS2k2 with R{sub V} = 3.1 overestimates host-galaxy extinction while R{sub V} {approx} 1.7 does not. Our investigation is consistent with no Hubble bubble. We also find that, after light-curve correction, SN Ia in Scd/Sd/Irr hosts are intrinsically fainter than those in E/S0 hosts by 2{sigma}, suggesting that they may come from different populations. We also find that SN Ia in Scd/Sd/Irr hosts have low scatter (0.1 mag) and reddening. Current systematic errors can be reduced by improving SN Ia photometric accuracy, by including the CfA3 sample to retrain light-curve fitters, by combining optical SN Ia photometry with near-infrared photometry to understand host-galaxy extinction, and by determining if different environments give rise to different intrinsic SN Ia luminosity after correction for light-curve shape and color.

  2. Energy conservation in Kenya: progress, potentials, problems

    SciTech Connect

    Schipper, L.; Hollander, J.M.; Milukas, M.; Alcamo, J.; Meyers, S.; Noll, S.

    1981-09-01

    A study was carried out of the flows of commercial energy in the economy of Kenya. Indications were sought of the extent to which energy conservation, (i.e., increase in efficiency of energy use) has reduced the ratio of energy inputs to economic outputs, in the post-1973 years. An assessment was made of the potential for energy conservation to reduce the growth of Kenyan energy use in the future and of significant barriers to increasing energy efficiency. Consideration was given to the role of government policy and of international assistance in fostering energy conservation in Kenya and other developing countries. The study was performed by analyzing available energy data and statistics from the largest oil companies, the Kenyan electric utility, and the government. These sources were supplemented by conducting personal interviews with personnel of nearly 50 commercial firms in Kenya. Direct consumption of fuel accounts for 94% of the commercial energy use in Kenya, while electricity accounts for 6%. The sectoral division of fuel use is: transportation 53%, industry 21%, energy production 11%, agriculture 9%, buildings and residences 5%, and construction 1%. For electricity the division is: buildings and residences 48%, industry 45%, energy production 4%, agriculture 2%, and construction 1%. Recent progress in conservation is reported.

  3. Superintegrable deformations of the KC and HO potentials on curved spaces

    NASA Astrophysics Data System (ADS)

    Latini, D.; Ragnisco, O.

    2016-09-01

    This is a paper written to celebrate the 70th birthday of our dear colleague Gaetano Vilasi where we collect some recent results about a couple of maximally superintegrable systems. Both the classical and the quantum version will be considered, and the corresponding solution techniques will be illustrated: namely, the spectrum generating algebra (SGA) for the classical systems and the shape invariance potentials approach (SIP) for the quantum case.

  4. Dissociative Recombination without a Curve Crossing

    NASA Technical Reports Server (NTRS)

    Guberman, Steven L.

    1994-01-01

    Ab initio calculations show that a curve crossing is not always needed for a high dissociative- recombination cross section. For HeH(+), in which no neutral states cross the ion potential curve, dissociative recombination is driven by the nuclear kinetic-energy operator on adiabatic potential curves. The kinetic-energy derivative operator allows for capture into repulsive curves that are outside of the classical turning points for the nuclear motion. The dominant dissociative route is the C (2)Sigma(+) state leading to H(n = 2) atoms. An analogous mechanism is proposed for the dissociative recombination of H3(+).

  5. Dissociation of molecular chlorine in a Coulomb explosion: Potential curves, bound states, and deviation from Coulombic behavior for Cln+2 (n=2,3,4,6,8,10)

    NASA Astrophysics Data System (ADS)

    Wright, J. S.; Dilabio, G. A.; Matusek, D. R.; Corkum, P. B.; Ivanov, M. Yu.; Ellert, Ch.; Buenker, R. J.; Alekseyev, A. B.; Hirsch, G.

    1999-06-01

    Highly charged molecular ions are generated in Coulomb explosion experiments involving multielectron dissociative ionization, but little is known about the precise mechanisms involved in their formation. To help improve the understanding of such experiments, potential energy curves are calculated in this paper for diatomic chlorine (Cl2) and its ions Cln+2, where n=1,2,3,4,6,8,10. Bound vibrational states are obtained in three low-lying electronic states for Cl2+2 and one state for Cl3+2. Vertical excitation energies are given for stepwise excitations up to Cl10+2. For all the ions examined there is a significant energy defect (Δ) from the corresponding Coulomb potential, in one case reaching magnitudes of over 20 eV. We analyze the origin of these energy defects in terms of residual chemical bonding, and discuss the contribution of strongly bonding configurations at short internuclear distance. Finally, we present a simple physical model which describes the qualitative behavior of Δ(R,Q).

  6. Characterizing high-energy light curves of Fermi/Lat GRBs

    SciTech Connect

    Gillette, Jarred

    2015-08-21

    A systematic analysis of the light curves of Gamma-Ray Burst (GRBs) with redshift and detected at high-energy (> 100 MeV) by Fermi/LAT has never been done before our work, because there were only a handful of detections. Now we have 20 of those, which we can use to characterize the GRBs in their rest frame. We compared a characteristic decay times Tc of GRBs with redshifts using the new “Pass 8” data, and used a Crystal Ball function to parametrize GRB characteristics. An unexpected anti-correlation between Tc and the peak flux was observed. This means that brighter peaked GRBs have shorter durations. There is also no correlation between the Tc and the decay index, which makes the anti-correlation with brightness more clear. This results appears to be consistent with the External Shock model, which is one of the competing hypothesis on the origin of the high-energy emission. We did not observe any bimodality, which is seen in GRBs at lower energies.

  7. Characterizing high-energy light curves of Fermi/LatGRBs - Oral Presentation

    SciTech Connect

    Gillette, Jarred

    2015-08-23

    A systematic analysis of the light curves of Gamma-Ray Burst (GRBs) with redshift and detected at high-energy (> 100 MeV) by Fermi/LAT has never been done before our work, because there were only a handful of detections. Now we have 20 of those, which we can use to characterize the GRBs in their rest frame. We compared a characteristic decay times Tc of GRBs with redshifts using the new "Pass8" data, and used a Crystal Ball function to parametrize GRB characteristics. An unexpected anti-correlation between Tc and the peak flux was observed. This means that brighter peaked GRBs have shorter durations. There is also no correlation between Tc and the decay index, which is one of the competing hypothesis on the origin of the high-energy emission. We did not observe any bimodality, which is seen in GRBs at lower energies.

  8. Rotational flow in a curved-wall diffuser designed by using the inverse method of solution of potential flow theory

    NASA Astrophysics Data System (ADS)

    Yang, T. T.; Ntone, F.

    1981-05-01

    Curved wall diffusers designed by using an inverse method of solution of potential flow theory have been shown to be both short and highly efficient. These features make this type of diffuser attractive in thrust ejector applications. In ejectors, however, the flow at the diffuser inlet is nearly a uniform shear flow. This paper presents a method used in examining the flow velocity along the diffuser wall and some of the analytical results for diffusers designed with potential flow theory and receiving a rotational flow. The inlet flow vorticity and the diffuser area ratios prescribed in the inverse solution of the irrotational flow are the parameters of the study. The geometry of a sample ejector using such a diffuser and its estimated thrust augmentation ratio are also presented.

  9. Effects of Incident Electron Fluence and Energy on the Election Yield Curves and Emission Spectra of Dielectrics

    NASA Technical Reports Server (NTRS)

    Sim, Alec; Dennison, J. R.; Thomson, Clint

    2005-01-01

    We present an experimental study of evolution of electron emission yields and spectra as a result of internal charge build up due to electron dose. Reliable total, backscattered and secondary yield curves and electron emission spectra for un-charged insulators using a low fluence, pulsed electron beam (= or < 5 microsec at = or < 3 nA/sq mm or = or < 10(exp 5) e/sq mm per pulse) with low energy electron and UV flooding to neutralize the charging between pulses. Quantifiable changes in yield curves are observed due to < 100 fC/sq mm fluences for several excellent dielectric thin film materials. We find good agreement with a phenomenological argument based on insulator charging predicted by the yield curve; this includes an approximately linear decrease in the magnitude of the yield as incident energies approach the crossover energies and an exponential decrease in yield as accumulated internal charge reduces the landing energy to asymptotically approach a steady state surface charge and unity yield. We also find that the exponential decay of yield curves with fluence exhibit an energy dependent decay constant, alpha(E), over a broad range of incident energies below, between and above the crossover energies. Finally, we present some preliminary physics-based models for this energy dependence and attempt to relate our charging measurements to knowledge of how charge is deposited within the insulator, the mechanisms for charge trapping and transport, and how the profile of trapped charge affects the transport and emission of charges from insulators.

  10. Evaluation of global onshore wind energy potential and generation costs.

    PubMed

    Zhou, Yuyu; Luckow, Patrick; Smith, Steven J; Clarke, Leon

    2012-07-17

    In this study, we develop an updated global estimate of onshore wind energy potential using reanalysis wind speed data, along with updated wind turbine technology performance, land suitability factors, cost assumptions, and explicit consideration of transmission distance in the calculation of transmission costs. We find that wind has the potential to supply a significant portion of the world energy needs, although this potential varies substantially by region and with assumptions such as on what types of land can be used to site wind farms. Total global economic wind potential under central assumptions, that is, intermediate between optimistic and pessimistic, is estimated to be approximately 119.5 petawatt hours per year (13.6 TW) at less than 9 cents/kWh. A sensitivity analysis of eight key parameters is presented. Wind potential is sensitive to a number of input parameters, particularly wind speed (varying by -70% to +450% at less than 9 cents/kWh), land suitability (by -55% to +25%), turbine density (by -60% to +80%), and cost and financing options (by -20% to +200%), many of which have important policy implications. As a result of sensitivities studied here we suggest that further research intended to inform wind supply curve development focus not purely on physical science, such as better resolved wind maps, but also on these less well-defined factors, such as land-suitability, that will also have an impact on the long-term role of wind power.

  11. Evaluation of global onshore wind energy potential and generation costs.

    PubMed

    Zhou, Yuyu; Luckow, Patrick; Smith, Steven J; Clarke, Leon

    2012-07-17

    In this study, we develop an updated global estimate of onshore wind energy potential using reanalysis wind speed data, along with updated wind turbine technology performance, land suitability factors, cost assumptions, and explicit consideration of transmission distance in the calculation of transmission costs. We find that wind has the potential to supply a significant portion of the world energy needs, although this potential varies substantially by region and with assumptions such as on what types of land can be used to site wind farms. Total global economic wind potential under central assumptions, that is, intermediate between optimistic and pessimistic, is estimated to be approximately 119.5 petawatt hours per year (13.6 TW) at less than 9 cents/kWh. A sensitivity analysis of eight key parameters is presented. Wind potential is sensitive to a number of input parameters, particularly wind speed (varying by -70% to +450% at less than 9 cents/kWh), land suitability (by -55% to +25%), turbine density (by -60% to +80%), and cost and financing options (by -20% to +200%), many of which have important policy implications. As a result of sensitivities studied here we suggest that further research intended to inform wind supply curve development focus not purely on physical science, such as better resolved wind maps, but also on these less well-defined factors, such as land-suitability, that will also have an impact on the long-term role of wind power. PMID:22715929

  12. Potential energy function for the hydroperoxyl radical

    SciTech Connect

    Lemon, W.J.; Hase, W.L.

    1987-03-12

    A switching function formalism is used to derive an analytic potential energy surface for the O + OH in equilibrium HO/sub 2/ in equilibrium H + O/sub 2/ reactive system. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Trajectory calculations for highly excited HO/sub 2/ are performed on this surface. From these trajectories quasi-periodic eigentrajectories are found for vibrational levels near the HO/sub 2/ dissociation threshold with small amounts of quanta in the OH stretch mode and large amounts of quanta in the OO stretch mode.

  13. Biomass resource potential using energy crops

    SciTech Connect

    Wright, L.L.; Cushman, J.H.; Martin, S.A.

    1993-09-01

    Biomass energy crops can provide a significant and environmentally beneficial source of renewable energy feedstocks for the future. They can revitalize the agricultural sector of the US economy by providing profitable uses for marginal cropland. Energy crops include fast-growing trees, perennial grasses, and annual grasses, all capable of collecting solar energy and storing it as cellulosic compounds for several months to several years. Once solar energy is thus captured, it can be converted by means of currently available technologies to a wide variety of energy products such as electricity, heat, liquid transportation fuels, and gases. Experimental results from field trials have generated optimism that selected and improved energy crops, established on cropland with moderate limitations for crop production, have the potential for producing high yields. Both trees and grasses, under very good growing conditions, have produced average annual yields of 20 to 40 dry Mg ha{sup {minus}1} year{sup {minus}1}. Sorghum has shown especially high yields in the Midwest. Hybrids between sugar cane and its wild relatives, called energy cane, have yielded as much as 50 dry Mg ha{sup {minus}1} year{sup {minus}1} in Florida. These experimental results demonstrate that some species have the genetic potential for very rapid growth rates. New wood energy crop systems developed by the Department of Energy`s Biofuels Feedstock Development Program offer, at a minimum, a 100% increase in biomass production rates over the 2 to 4 Mg ha{sup {minus}1} year{sup {minus}1} of dry leafless woody biomass produced by most natural forest systems. Experimental data indicate that short rotation wood crops established on cropland with moderate limitations are capable of producing biomass yields of 8--20 dry Mg ha{sup {minus}1} year{sup {minus}1} with a present average about 11 dry Mg ha{sup {minus}1} year{sup {minus}1} on typical cropland sites.

  14. The Efficacy of Interactive Analogical Models in the Instruction of Bond Energy Curves in Undergraduate Chemistry

    ERIC Educational Resources Information Center

    Shahani, Vijay M.; Jenkinson, Jodie

    2016-01-01

    We explored analogies used for introducing students to the concept of potential energy wells. Two analogy systems were developed, a spring system and a novel system consisting of electrostatic spheres. These two, distinct analogies were housed within an interactive tool that allowed students to manipulate the analogous systems and witness changes…

  15. Potential reduction of DSN uplink energy cost

    NASA Technical Reports Server (NTRS)

    Dolinsky, S.; Degroot, N. F.

    1982-01-01

    DSN Earth stations typically transmit more power than that required to meet minimum specifications for uplink performance. Energy and cost savings that could result from matching the uplink power to the amount required for specified performance are studied. The Galileo mission was selected as a case study. Although substantial reduction in transmitted energy is possible, potential savings in source energy (oil or electricity) savings are much less. This is because of the rising inefficiency in power conversion and radio frequency power generation that accompanies reduced power output.

  16. Electrostatic potential of mean force between two curved surfaces in the presence of counterion connectivity

    NASA Astrophysics Data System (ADS)

    Zhou, Shiqi

    2015-11-01

    In this paper, we investigate effects of counterion connectivity (i.e., association of the counterions into a chain molecule) on the electrostatic potential of mean force (EPMF) between two similarly charged cylinder rods in a primitive model electrolyte solution by solving a classical density functional theory. The main findings include the following: (i) The counterion connectivity helps in inducing a like-charge-attractionlike (LCA-like) phenomenology even in a monovalent counterion solution wherein the LCA-like observation generally does not occur without the counterion connectivity. (ii) For divalent counterion solutions, the counterion connectivity can reinforce or weaken the LCA-like observation depending on the chain length N , and simply increases the equilibrium nearest surface separation of the rods corresponding to the minimum EPMF to nearly three times the counterion site diameter, whether N is large or small. (iii) If N is large enough, the LCA-like strength tends to be negatively correlated with the electrolyte concentration c over the entire range of the rod surface charge magnitude | σ*| considered; whereas if N drops, the correlation tends to become positive with decrease of the | σ*| value, and particularly for modest | σ*| values, the correlation relationship exhibits an extreme value phenomenon. (iv) In the case of a 1:1 electrolyte, the EPMF effects of the diameters of counterion and coion sites are similar in both situations with and without the counterion connectivity. All of these findings can be explained self-consistently by a recently proposed hydrogen-bonding style mechanism reinforced by one additional concept: flexibility of the counterion chain and the factors affecting it, like N and counterion site valence.

  17. Potential energy savings from aquifer thermal energy storage

    SciTech Connect

    Anderson, M.R.; Weijo, R.O.

    1988-07-01

    Pacific Northwest Laboratory researchers developed an aggregate-level model to estimate the short- and long-term potential energy savings from using aquifer thermal storage (ATES) in the United States. The objectives of this effort were to (1) develop a basis from which to recommend whether heat or chill ATES should receive future research focus and (2) determine which market sector (residential, commercial, or industrial) offers the largest potential energy savings from ATES. Information was collected on the proportion of US land area suitable for ATES applications. The economic feasibility of ATES applications was then evaluated. The potential energy savings from ATES applications was calculated. Characteristic energy use in the residential, commercial, and industrial sectors was examined, as was the relationship between waste heat production and consumption by industrial end-users. These analyses provided the basis for two main conclusions: heat ATES applications offer higher potential for energy savings than do chill ATES applications; and the industrial sector can achieve the highest potential energy savings for the large consumption markets. Based on these findings, it is recommended that future ATES research and development efforts be directed toward heat ATES applications in the industrial sector. 11 refs., 6 figs., 9 tabs.

  18. Effects of the dark energy and flat rotation curve on the gravitational time delay of particle with non-zero mass

    NASA Astrophysics Data System (ADS)

    Sarkar, Tamal; Ghosh, Shubhrangshu; Bhadra, Arunava

    2016-07-01

    The effects of several dark energy models on gravitational time delay of particles with non-zero mass are investigated and analytical expressions for the same are obtained at the first order accuracy. Also the expression for gravitational time delay under the influence of conformal gravity potential that well describes the flat rotation curve of spiral galaxies is derived. The findings suggest that (i) the conformal gravity description of dark matter reduces the net time delay in contrast to the effect of normal dark matter, and therefore in principle the models can be discriminated using gravitational time delay observations, and (ii) the effect of dark energy/flat rotation curve may be revealed from high-precision measurements of gravitational time delay of particles involving the megaparsec and beyond distance scale.

  19. Dissociative electron attachment to methyl chloride: A quasi-diatomic potential curve for the fragmentation of the metastable CH3Cl- anion

    NASA Astrophysics Data System (ADS)

    Mach, P.; Urban, J.; Staemmler, V.

    2009-02-01

    Potential energy curves have been calculated for the dissociation of the neutral CH3Cl molecule and its negative ion into CH3 + Cl and CH3 +Cl- , respectively. The neutral molecule and the anion could be treated by means of standard wave function based quantum chemical ab initio methods for C-Cl distances larger than about 2.4 Å, where CH3Cl- is a stable anion. In the present calculation MP3 and CCSD(T) were employed. At shorter C-Cl distances the CH3Cl- anion is only metastable and cannot be treated by such methods. We have applied a stabilization scheme, first proposed by Nestmann and Peyerimhoff, to stabilize the metastable anion by adding extra positive charges to the molecule. By this trick it was possible to generate the resonance energy Eres and width Γ as functions of the C-Cl distance in the resonance regime between 1.5 and 2.5 Å. The calculated values for the threshold energy Ethresh and the exothermicity ΔE0 of the DEA (dissociative electron attachment) process are in very good agreement with experiment; the vertical attachment energy (VAE) is smaller than its experimental counterpart.

  20. Brush potential curve tracer

    DOEpatents

    Finch, Hilvan A.

    1987-01-01

    A device for analyzing commutating characteristics of a motor or generator includes a holder for supporting a plurality of probes adjacent a brush of the motor or generator. Measurements of electrical current characteristics in each of the probes provides information useful in analyzing operation of the machine. Methods for employing a device in accordance with the invention are also disclosed.

  1. Brush potential curve tracer

    DOEpatents

    Finch, H.A.

    1985-06-21

    A device for analyzing commutating characteristics of a motor or generator includes a holder for supporting a plurality of probes adjacent a brush of the motor or generator. Measurements of electrical current characteristics of the probes provides information useful in analyzing operation of the machine. Methods for employing a device in accordance with the invention are also disclosed.

  2. Potential energy hypersurface and molecular flexibility

    NASA Astrophysics Data System (ADS)

    Koča, Jaroslav

    1993-02-01

    The molecular flexibility phenomenon is discussed from the conformational potential energy(hyper) surface (PES) point of view. Flexibility is considered as a product of three terms: thermodynamic, kinetic and geometrical. Several expressions characterizing absolute and relative molecular flexibility are introduced, depending on a subspace studied of the entire conformational space, energy level E of PES as well as absolute temperature. Results obtained by programs DAISY, CICADA and PANIC in conjunction with molecular mechanics program MMX for flexibility analysis of isopentane, 2,2-dimethylpentane and isohexane molecules are introduced.

  3. Sparse representation for a potential energy surface

    NASA Astrophysics Data System (ADS)

    Seko, Atsuto; Takahashi, Akira; Tanaka, Isao

    2014-07-01

    We propose a simple scheme to estimate the potential energy surface (PES) for which the accuracy can be easily controlled and improved. It is based on model selection within the framework of linear regression using the least absolute shrinkage and selection operator (LASSO) technique. Basis functions are selected from a systematic large set of candidate functions. The sparsity of the PES significantly reduces the computational cost of evaluating the energy and force in molecular dynamics simulations without losing accuracy. The usefulness of the scheme for describing the elemental metals Na and Mg is clearly demonstrated.

  4. Curvature-based interaction potential between a micro/nano curved surface body and a particle on the surface of the body.

    PubMed

    Wang, Dan; Yin, Yajun; Wu, Jiye; Wang, Xugui; Zhong, Zheng

    2016-01-01

    The interaction potential between a curved surface body and a particle located on the surface of the body is studied in this paper. Based on the negative exponential pair potential (1/R(n)) between particles, the interaction potential is proved to be of the curvature-based form, i.e., it can be written as a function of curvatures of the surface. Idealized numerical experiments are designed to test the accuracy of curvature-based potential. Based on the curvature-based potential, propositions below are confirmed: a highly curved surface body will induce driving forces on the particle located on the surface, and curvatures and the gradients of curvatures are essential factors forming the driving forces. In addition, the tangent driving force acting on the particle from the curved surface body is studied. Based on duality, the following rule is proved: for a convex or concave curved body sharing the same curved surface, the curvature-based interaction potential between them and a particle on the surface can make up the potential of a particle in the whole space.

  5. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  6. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

    The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.

  7. Search for dark energy potentials in quintessence

    NASA Astrophysics Data System (ADS)

    Muromachi, Yusuke; Okabayashi, Akira; Okada, Daiki; Hara, Tetsuya; Itoh, Yutaka

    2015-09-01

    The time evolution of the equation of state w for quintessence models with a scalar field as dark energy is studied up to the third derivative big (d^3w/da^3big ) with respect to the scale factor a, in order to predict future observations and specify the scalar potential parameters with the observables. The third derivative of w for general potential V is derived and applied to several types of potentials. They are the inverse power law big (V=M^{4+α }/Q^{α }big ), the exponential big (V=M^4exp {β M/Q}big ), the mixed big (V=M^{4+γ }exp {β M/Q}/Q^{γ }big ), the cosine big (V=M^4[cos (Q/f)+1]big ), and the Gaussian types big (V=M^4exp big {-Q^2/σ ^2big }big ), which are prototypical potentials for the freezing and thawing models. If the parameter number for a potential form is n, it is necessary to find at least n+2 independent observations to identify the potential form and the evolution of the scalar field (Q and dot {Q}). Such observations would be the values of Ω _Q, w, dw/da,ldots , dw^n/da^n. From these specific potentials, we can predict the n+1 and higher derivatives of w: dw^{n+1}/da^{n+1},ldots . Since four of the abovementioned potentials have two parameters, it is necessary to calculate the third derivative of w for them to estimate the predicted values. If they are tested observationally, it will be understood whether the dark energy can be described by a scalar field with this potential. At least it will satisfy the necessary conditions. Numerical analysis for d^3w/da^3 is performed with some specified parameters in the investigated potentials, except for the mixed one. It becomes possible to distinguish the potentials by accurately observing dw/da and d^2w/da^2 for some parameters.

  8. Energy Savings Potential of Radiative Cooling Technologies

    SciTech Connect

    Fernandez, Nicholas; Wang, Weimin; Alvine, Kyle J.; Katipamula, Srinivas

    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.

  9. Convective Available Potential Energy of World Ocean

    NASA Astrophysics Data System (ADS)

    Su, Z.; Ingersoll, A. P.; Thompson, A. F.

    2012-12-01

    Here, for the first time, we propose the concept of Ocean Convective Available Potential Energy (OCAPE), which is the maximum kinetic energy (KE) per unit seawater mass achievable by ocean convection. OCAPE occurs through a different mechanism from atmospheric CAPE, and involves the interplay of temperature and salinity on the equation of state of seawater. The thermobaric effect, which arises because the thermal coefficient of expansion increases with depth, is an important ingredient of OCAPE. We develop an accurate algorithm to calculate the OCAPE for a given temperature and salinity profile. We then validate our calculation of OCAPE by comparing it with the conversion of OCAPE to KE in a 2-D numerical model. We propose that OCAPE is an important energy source of ocean deep convection and contributes to deep water formation. OCAPE, like Atmospheric CAPE, can help predict deep convection and may also provide a useful constraint for modelling deep convection in ocean GCMs. We plot the global distribution of OCAPE using data from the World Ocean Atlas 2009 (WOA09) and see many important features. These include large values of OCAPE in the Labrador, Greenland, Weddell and Mediterranean Seas, which are consistent with our present observations and understanding, but also identify some new features like the OCAPE pattern in the Antarctic Circumpolar Current (ACC). We propose that the diagnosis of OCAPE can improve our understanding of global patterns of ocean convection and deep water formation as well as ocean stratification, the meridional overturning circulation and mixed layer processes. The background of this work is briefly introduced as below. Open-ocean deep convection can significantly modify water properties both at the ocean surface and throughout the water column (Gordon 1982). Open-ocean convection is also an important mechanism for Ocean Deep Water formation and the transport of heat, freshwater and nutrient (Marshall and Schott 1999). Open

  10. J-R Curve Determination for Disk-shaped Compact Specimens Based on the Normalization Method and Direct Current Potential Drop Technique

    SciTech Connect

    Chen, Xiang; Nanstad, Randy K; Sokolov, Mikhail A

    2014-01-01

    Material ductile fracture toughness can be described by J-integral versus crack extension relationship (J-R curve). As a conventional J-R curve measurement method, unloading compliance (UC) becomes impractical in elevated temperature testing due to relaxation of the material and a friction induced back-up shape of the J-R curve. In addition, the UC method may underpredict the crack extension for standard disk-shaped compact (DC(T)) specimens. In order to address these issues, the normalization method and direct current potential drop (DCPD) technique were applied for determining J-R curves at 24 C and 500 C for 0.18T DC(T) specimens made from type 316L stainless steel. For comparison purchase, the UC method was also applied in 24 C tests. The normalization method was able to yield valid J-R curves in all tests. The J-R curves from the DCPD technique need adjustment to account for the potential drop induced by plastic deformation, crack blunting, etc. and after applying a newly-developed DCPD adjustment procedure, the post-adjusted DCPD J-R curves essentially matched J-R curves from the normalization method. In contrast, the UC method underpredicted the crack extension in all tests resulting in substantial deviation in the derived J-R curves manifested by high Jq values than the normalization or DCPD method. Only for tests where the UC method underpredicted the crack extension by a very small value, J-R curves determined by the UC method were similar to those determined by the normalization or DCPD method.

  11. The Wind Energy Potential of Iceland

    NASA Astrophysics Data System (ADS)

    Nawri, Nikolai; Nína Petersen, Guðrún; Bjornsson, Halldór; Hahmann, Andrea N.; Jónasson, Kristján; Bay Hasager, Charlotte; Clausen, Niels-Erik

    2014-05-01

    While Iceland has an abundant wind energy resource, its use for electrical power production has so far been limited. Electricity in Iceland is generated primarily from hydro- and geothermal sources, and adding wind energy has so far not been considered practical or even necessary. However, wind energy is becoming a more viable option, as opportunities for new hydro- or geothermal power installations become limited. In order to obtain an estimate of the wind energy potential of Iceland, a wind atlas has been developed as part of the joint Nordic project 'Improved Forecast of Wind, Waves and Icing' (IceWind). Downscaling simulations performed with the Weather 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 3.6, with the lowest values indicative of near-exponential distributions at sheltered locations, and the highest values indicative of normal distributions at exposed locations in winter. Compared with summer, average power density in winter is increased throughout Iceland by a factor of 2.0 - 5.5. In any season, there are also considerable spatial differences in average wind power density. Relative to the average value within 10 km of the coast, power density across Iceland varies between 50 - 250%, excluding glaciers, or between 300 - 1500 W m-2 at 50 m above ground level in winter. At intermediate elevations of 500 - 1000 m above mean sea level, power density is independent of the distance to the coast. In addition to seasonal and spatial variability, differences in average wind speed and power density also exist for different wind directions. Along the coast in winter, power density of onshore winds is higher by 100 - 700 W m-2 than that of offshore winds. The regions with the highest average wind speeds are impractical for wind farms, due to the distances from road

  12. Potential energy surfaces of Polonium isotopes

    NASA Astrophysics Data System (ADS)

    Nerlo-Pomorska, B.; Pomorski, K.; Schmitt, C.; Bartel, J.

    2015-11-01

    The evolution of the potential energy landscape is analysed in detail for ten even-even polonium isotopes in the mass range 188\\lt A\\lt 220 as obtained within the macroscopic-microscopic approach, relying on the Lublin-Strasbourg drop model and the Yukawa-folded single-particle energies for calculating the microscopic shell and pairing corrections. A variant of the modified Funny-Hills nuclear shape parametrization is used to efficiently map possible fission paths. The approach explains the main features of the fragment partition as measured in low-energy fission along the polonium chain. The latter lies in a transitional region of the nuclear chart, and will be essential to consistently understand the evolution of fission properties from neutron-deficient mercury to heavy actinides. The ability of our method to predict fission observables over such an extended region looks promising.

  13. Photodissociation of methane: Exploring potential energy surfaces

    NASA Astrophysics Data System (ADS)

    van Harrevelt, Rob

    2006-09-01

    The potential energy surface for the first excited singlet state (S1) of methane is explored using multireference singles and doubles configuration interaction calculations, employing a valence triple zeta basis set. A larger valence quadruple zeta basis is used to calculate the vertical excitation energy and dissociation energies. All stationary points found on the S1 surface are saddle points and have imaginary frequencies for symmetry-breaking vibrations. By studying several two-dimensional cuts through the potential energy surfaces, it is argued that CH4 in the S1 state will distort to planar structures. Several conical intersection seams between the ground state surface S0 and the S1 surface have been identified at planar geometries. The conical intersections provide electronically nonadiabatic pathways towards products CH3(X˜A2″2)+H, CH2(ãA11)+H2, or CH2(X˜B13)+H +H. The present results thereby make it plausible that the CH3(X˜A2″2)+H and CH2(ãA11)+H2 channels are major dissociation channels, as has been observed experimentally.

  14. Ab initio spin-orbit CI calculations of the potential curves and radiative lifetimes of low-lying states of lead monofluoride

    NASA Astrophysics Data System (ADS)

    Das, Kalyan K.; Petsalakis, Ioannis D.; Liebermann, Heinz-Peter; Alekseyev, Aleksey B.; Buenker, Robert J.

    2002-01-01

    The electronic structure of the lead monofluoride molecule is studied by means of ab initio configuration interaction (CI) calculations including the spin-orbit interaction. Potential-energy curves are generated for a large number of electronic states, of which only the X12Π1/2 ground and X22Π3/2 and A 2Σ+ excited states have been observed experimentally. Two different methods are compared for the inclusion of spin-orbit effects in the theoretical treatment, a contracted CI which employs a basis of large-scale Λ-S eigenfunctions to form a rather small matrix representation of the full relativistic Hamiltonian (two-step approach), and a more computationally laborious technique which involves solution of a secular equation of order 250 000 S2 eigenfunctions of different spin and spatial symmetry to achieve a potentially more evenly balanced description of both relativistic and electron correlation effects (one-step approach). In the present application, it is found that both methods achieve quite good agreement with measured spectroscopic constants for the X1, X2, and A states. The simpler of these methods is also employed to predict the radiative lifetimes of the latter two states. The key A 2Σ+-X 2Π transition moment in these calculations is found to vary strongly with internuclear distance and to vanish in the neighborhood of the respective equilibrium distances of both participating states. The computed lifetime for the A, v'=0 state of 16 μs overestimates the corresponding measured value by a factor of three, but those of higher vibrational states are found to decrease rather sharply with increasing v', suggesting that only a slight displacement of the theoretical A-X transition moment curve is needed to explain the above discrepancy.

  15. Studying Current-Potential Curves Using a Bipotentiometric Lodometric Back-Titration for the Determination of Ascorbic Acid in Fruits and Vegetables

    ERIC Educational Resources Information Center

    Verdini, Roxana A.; Lagier, Claudia M.

    2004-01-01

    Voltammetry principles are introduced to students by means of a bipotentiometric method to determine vitamin C in fruits and vegetables. The aim is to draw attention to voltammetric methods, particular to the study of current-potential curves, stressing the potential applicability in areas of food quality control.

  16. California's biomass and its energy potential

    SciTech Connect

    Lucarelli, F.B. Jr.

    1980-04-01

    The potentials for using California's biomass for energy have been assessed. The study relies on the recent work of Amory Lovins and Lawrence Berkeley Laboratory's (LBL) Distributed Energy System's Project to specify an energy future for Californians. These works identify transportation fuels as the most valuable energy conversion for biomass. Within this context, the extent of five categories of terrestial biomass is estimated, in addition to the environmental impacts and monetary cost of collecting and transporting each biomass category. Estimates of the costs of transforming biomass into different fuels as well as a survey of government's role in a biomass energy program are presented. The major findings are summarized below. (1) California's existing biomass resources are sufficient to provide only 20 percent of its future liquid fuel requirements. (2) Meeting the full transportation demand with biomass derived fuels will require the development of exotic biomass sources such as kelp farms and significant reductions in automobile travel in the State. (3) Under assumptions of moderate increases in gasoline prices and without major new government incentives, the cost of transforming biomass into transport fuels will be competitive with the price of gasoline on a Btu basis by the year 1990. (4) The environmental impacts of collecting most forms of biomass are beneficial and should reduce air pollution from agricultural burning and water pollution from feedlot and dairy farm runoff. Moreover, the collection of logging residues should improve timber stand productivity and the harvest of chaparral should reduce the risk of wildfire in the State. (5) The institutional context for implementing biomass energy projects is complex and fragmented.

  17. Cuckoo search with Lévy flights for weighted Bayesian energy functional optimization in global-support curve data fitting.

    PubMed

    Gálvez, Akemi; Iglesias, Andrés; Cabellos, Luis

    2014-01-01

    The problem of data fitting is very important in many theoretical and applied fields. In this paper, we consider the problem of optimizing a weighted Bayesian energy functional for data fitting by using global-support approximating curves. By global-support curves we mean curves expressed as a linear combination of basis functions whose support is the whole domain of the problem, as opposed to other common approaches in CAD/CAM and computer graphics driven by piecewise functions (such as B-splines and NURBS) that provide local control of the shape of the curve. Our method applies a powerful nature-inspired metaheuristic algorithm called cuckoo search, introduced recently to solve optimization problems. A major advantage of this method is its simplicity: cuckoo search requires only two parameters, many fewer than other metaheuristic approaches, so the parameter tuning becomes a very simple task. The paper shows that this new approach can be successfully used to solve our optimization problem. To check the performance of our approach, it has been applied to five illustrative examples of different types, including open and closed 2D and 3D curves that exhibit challenging features, such as cusps and self-intersections. Our results show that the method performs pretty well, being able to solve our minimization problem in an astonishingly straightforward way. PMID:24977175

  18. Cuckoo search with Lévy flights for weighted Bayesian energy functional optimization in global-support curve data fitting.

    PubMed

    Gálvez, Akemi; Iglesias, Andrés; Cabellos, Luis

    2014-01-01

    The problem of data fitting is very important in many theoretical and applied fields. In this paper, we consider the problem of optimizing a weighted Bayesian energy functional for data fitting by using global-support approximating curves. By global-support curves we mean curves expressed as a linear combination of basis functions whose support is the whole domain of the problem, as opposed to other common approaches in CAD/CAM and computer graphics driven by piecewise functions (such as B-splines and NURBS) that provide local control of the shape of the curve. Our method applies a powerful nature-inspired metaheuristic algorithm called cuckoo search, introduced recently to solve optimization problems. A major advantage of this method is its simplicity: cuckoo search requires only two parameters, many fewer than other metaheuristic approaches, so the parameter tuning becomes a very simple task. The paper shows that this new approach can be successfully used to solve our optimization problem. To check the performance of our approach, it has been applied to five illustrative examples of different types, including open and closed 2D and 3D curves that exhibit challenging features, such as cusps and self-intersections. Our results show that the method performs pretty well, being able to solve our minimization problem in an astonishingly straightforward way.

  19. Cuckoo Search with Lévy Flights for Weighted Bayesian Energy Functional Optimization in Global-Support Curve Data Fitting

    PubMed Central

    Gálvez, Akemi; Iglesias, Andrés; Cabellos, Luis

    2014-01-01

    The problem of data fitting is very important in many theoretical and applied fields. In this paper, we consider the problem of optimizing a weighted Bayesian energy functional for data fitting by using global-support approximating curves. By global-support curves we mean curves expressed as a linear combination of basis functions whose support is the whole domain of the problem, as opposed to other common approaches in CAD/CAM and computer graphics driven by piecewise functions (such as B-splines and NURBS) that provide local control of the shape of the curve. Our method applies a powerful nature-inspired metaheuristic algorithm called cuckoo search, introduced recently to solve optimization problems. A major advantage of this method is its simplicity: cuckoo search requires only two parameters, many fewer than other metaheuristic approaches, so the parameter tuning becomes a very simple task. The paper shows that this new approach can be successfully used to solve our optimization problem. To check the performance of our approach, it has been applied to five illustrative examples of different types, including open and closed 2D and 3D curves that exhibit challenging features, such as cusps and self-intersections. Our results show that the method performs pretty well, being able to solve our minimization problem in an astonishingly straightforward way. PMID:24977175

  20. Theoretical studies of potential energy surfaces.

    SciTech Connect

    Harding, L. B.

    2006-01-01

    The goal of this program is to calculate accurate potential energy surfaces for both reactive and nonreactive systems. To do this the electronic Schroedinger equation must be solved. Our approach starts with multiconfiguration self-consistent field (MCSCF) reference wave functions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Dynamical electron correlation effects are included via multireference, singles and doubles configuration interaction (MRCI) calculations. With this approach, we are able to provide chemically useful predictions of the energetics for many systems. A second aspect of this program is the development of techniques to fit multi-dimensional potential surfaces to convenient, global, analytic functions that can then be used in dynamics calculations.

  1. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  2. Theoretical studies of potential energy surfaces

    SciTech Connect

    Harding, L.B.

    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.

  3. Assessment of wind energy potential in Poland

    NASA Astrophysics Data System (ADS)

    Starosta, Katarzyna; Linkowska, Joanna; Mazur, Andrzej

    2014-05-01

    The aim of the presentation is to show the suitability of using numerical model wind speed forecasts for the wind power industry applications in Poland. In accordance with the guidelines of the European Union, the consumption of wind energy in Poland is rapidly increasing. According to the report of Energy Regulatory Office from 30 March 2013, the installed capacity of wind power in Poland was 2807MW from 765 wind power stations. Wind energy is strongly dependent on the meteorological conditions. Based on the climatological wind speed data, potential energy zones within the area of Poland have been developed (H. Lorenc). They are the first criterion for assessing the location of the wind farm. However, for exact monitoring of a given wind farm location the prognostic data from numerical model forecasts are necessary. For the practical interpretation and further post-processing, the verification of the model data is very important. Polish Institute Meteorology and Water Management - National Research Institute (IMWM-NRI) runs an operational model COSMO (Consortium for Small-scale Modelling, version 4.8) using two nested domains at horizontal resolutions of 7 km and 2.8 km. The model produces 36 hour and 78 hour forecasts from 00 UTC, for 2.8 km and 7 km domain resolutions respectively. Numerical forecasts were compared with the observation of 60 SYNOP and 3 TEMP stations in Poland, using VERSUS2 (Unified System Verification Survey 2) and R package. For every zone the set of statistical indices (ME, MAE, RMSE) was calculated. Forecast errors for aerological profiles are shown for Polish TEMP stations at Wrocław, Legionowo and Łeba. The current studies are connected with a topic of the COST ES1002 WIRE-Weather Intelligence for Renewable Energies.

  4. Potential energy surfaces of superheavy nuclei

    SciTech Connect

    Bender, M.; Rutz, K.; Maruhn, J.A.; Greiner, W.; Reinhard, P.-G. Rutz, K.; Maruhn, J.A.; Greiner, W.

    1998-10-01

    We investigate the structure of the potential energy surfaces of the superheavy nuclei {sub 158}{sup 258}Fm{sub 100}, {sub 156}{sup 264}Hs{sub 108}, {sub 166}{sup 278}112, {sub 184}{sup 298}114, and {sub 172}{sup 292}120 within the framework of self-consistent nuclear models, i.e., the Skyrme-Hartree-Fock approach and the relativistic mean-field model. We compare results obtained with one representative parametrization of each model which is successful in describing superheavy nuclei. We find systematic changes as compared to the potential energy surfaces of heavy nuclei in the uranium region: there is no sufficiently stable fission isomer any more, the importance of triaxial configurations to lower the first barrier fades away, and asymmetric fission paths compete down to rather small deformation. Comparing the two models, it turns out that the relativistic mean-field model gives generally smaller fission barriers. {copyright} {ital 1998} {ital The American Physical Society}

  5. Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole.

    PubMed

    Li, Shaohong L; Xu, Xuefei; Hoyer, Chad E; Truhlar, Donald G

    2015-09-01

    Diabatization of potential energy surfaces is a technique that enables convenient molecular dynamics simulations of electronically nonadiabatic processes, but diabatization itself is nonunique and can be inconvenient; the best methods to achieve diabatization are still under study. Here, we present the diabatization of two electronic states of thioanisole in the S-CH3 bond stretching and C-C-S-C torsion two-dimensional nuclear coordinate space containing a conical intersection. We use two systematic methods: the (orbital-dependent) 4-fold way and the (orbital-free) Boys localization diabatization method. These very different methods yield strikingly similar diabatic potential energy surfaces that cross at geometries where the adiabatic surfaces are well separated and do not exhibit avoided crossings, and the contours of the diabatic gap and diabatic coupling are similar for the two methods. The validity of the diabatization is supported by comparing the nonadiabatic couplings calculated from the diabatic matrix elements to those calculated by direct differentiation of the adiabatic states.

  6. Langevin power curve analysis for numerical wind energy converter models with new insights on high frequency power performance

    NASA Astrophysics Data System (ADS)

    Mücke, Tanja A.; Wächter, Matthias; Milan, Patrick; Peinke, Joachim

    2015-11-01

    Based on the Langevin equation it has been proposed to obtain power curves for wind turbines from high frequency data of wind speed measurements u(t) and power output P (t). The two parts of the Langevin approach, power curve and drift field, give a comprehensive description of the conversion dynamic over the whole operating range of the wind turbine. The method deals with high frequent data instead of 10 min means. It is therefore possible to gain a reliable power curve already from a small amount of data per wind speed. Furthermore, the method is able to visualize multiple fixed points, which is e.g. characteristic for the transition from partial to full load or in case the conversion process deviates from the standard procedures. In order to gain a deeper knowledge it is essential that the method works not only for measured data but also for numerical wind turbine models and synthetic wind fields. Here, we characterize the dynamics of a detailed numerical wind turbine model and calculate the Langevin power curve for different data samplings. We show, how to get reliable results from synthetic data and verify the applicability of the method for field measurements with ultra-sonic, cup and Lidar measurements. The independence of the fixed points on site specific turbulence effects is also confirmed with the numerical model. Furthermore, we demonstrate the potential of the Langevin approach to detect failures in the conversion process and thus show the potential of the Langevin approach for a condition monitoring system.

  7. Energy potential of sugarcane and sweet sorghum

    SciTech Connect

    Elawad, S.H.; Gascho, G.J.; Shih, S.F.

    1980-01-01

    The potential of sugarcane and sweet sorghum as raw materials for the production of ethanol and petrochemical substitutes is discussed. Both crops belong to the grass family and are classified as C/sub 4/ malateformers which have the highest rate of photosynthesis among terrestrial plants. Large amounts of biomass are required to supply a significant fraction of US energy consumption. Biomass production could be substantially increased by including tops and leaves, adopting narrow row spacing and improving cultural practices. This presents challenges for cultivating, harvesting, and hauling the biomass to processing centers. Large plants and heavy capital investment are essential for energy production. Ethanol and ammonia are the most promising candidates of a biomass program. If sugarcane were to be used for biomass production, breeding programs should be directed for more fermentable sugars and fiber. Energy research on sweet sorghum should be done with syrup varieties. Sweet sorghum needs to be incorporated with other crops because of its short growing season. The disposal of stillage from an extensive ethanol industry may pose environmental problems.

  8. LiYb molecule in traps: potential energies, long-range energies, dipole moments, ...

    NASA Astrophysics Data System (ADS)

    Sadeghpour, H. R.; Zhang, P.; Dalgarno, A.

    2010-03-01

    We employ multireference configurations interaction and coupled cluster techniques to determine the potential energy curves of the ground and low-lying excited states of the LiYb molecule. The scalar relativistic effects have been included by means of the Douglas-Kroll Hamiltonian and effective core potentials, and the spin-orbit couplings have been evaluated by the full microscopic Breit-Pauli operator. The dipole moment, static dipole polarizability, transition dipole moments, van der Waals coefficients, and Franck-Condon spectroscopy of the LiYb molecule have been determined. Perturbations to the vibrational spectrum due to the non-adiabatic interactions are included. Implications for double-MOT trapping of LiYb are discussed and we find that dimer of these molecules should easily form.

  9. Induced Seismicity Potential of Energy Technologies

    NASA Astrophysics Data System (ADS)

    Hitzman, Murray

    2013-03-01

    Earthquakes attributable to human activities-``induced seismic events''-have received heightened public attention in the United States over the past several years. Upon request from the U.S. Congress and the Department of Energy, the National Research Council was asked to assemble a committee of experts to examine the scale, scope, and consequences of seismicity induced during fluid injection and withdrawal associated with geothermal energy development, oil and gas development, and carbon capture and storage (CCS). The committee's report, publicly released in June 2012, indicates that induced seismicity associated with fluid injection or withdrawal is caused in most cases by change in pore fluid pressure and/or change in stress in the subsurface in the presence of faults with specific properties and orientations and a critical state of stress in the rocks. The factor that appears to have the most direct consequence in regard to induced seismicity is the net fluid balance (total balance of fluid introduced into or removed from the subsurface). Energy technology projects that are designed to maintain a balance between the amount of fluid being injected and withdrawn, such as most oil and gas development projects, appear to produce fewer seismic events than projects that do not maintain fluid balance. Major findings from the study include: (1) as presently implemented, the process of hydraulic fracturing for shale gas recovery does not pose a high risk for inducing felt seismic events; (2) injection for disposal of waste water derived from energy technologies does pose some risk for induced seismicity, but very few events have been documented over the past several decades relative to the large number of disposal wells in operation; and (3) CCS, due to the large net volumes of injected fluids suggested for future large-scale carbon storage projects, may have potential for inducing larger seismic events.

  10. Marginal abatement cost curve for NOx incorporating controls, renewable electricity, energy efficiency and fuel switching

    EPA Science Inventory

    A marginal abatement cost curve (MACC) traces out the relationship between the quantity of pollution abated and the marginal cost of abating each additional unit. In the context of air quality management, MACCs typically are developed by sorting end-of-pipe controls by their resp...

  11. Potential oscillations and S-shaped polarization curve in the continuous electro-oxidation of CO on platinum single-crystal electrodes

    SciTech Connect

    Koper, Marc T.M.; Schmidt, Thomas J.; Markovic, Nenad M.; Ross, Philip N.

    2001-03-01

    The occurrence of an S-shaped polarization curve in a simple model for the continuous electrochemical oxidation of CO on a platinum electrode is discussed. In the model, the S-shaped polarization curve is caused by the competitive Langmuir-Hinshelwood mechanism between surface-bonded CO and OH. The reaction is studied experimentally on single-crystal platinum rotating disk electrodes in perchloric and sulfuric acid solution, and it is shown that the voltammetry is in good agreement with the model predictions. When studied under current-controlled conditions, a fast galvanodynamic scan indeed suggests the existence of the S-shaped polarization curve. At lower scan rates, however, irregularities and small-amplitude irregular fluctuations or oscillations in potential are observed. Very regular potential oscillations under current-controlled conditions are observed only on Pt(111) in sulfuric acid. The possible origin of these irregularities and oscillations is discussed in relation to the existing theories of electrochemical instabilities.

  12. Communication: Certifying the potential energy landscape

    NASA Astrophysics Data System (ADS)

    Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.

    2013-05-01

    It is highly desirable for numerical approximations to stationary points for a potential energy landscape to lie in the corresponding quadratic convergence basin. However, it is possible that an approximation may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the actual stationary point when further optimization is attempted. Proving that a numerical approximation will quadratically converge to the associated stationary point is termed certification. Here, we apply Smale's α-theory to stationary points, providing a certification serving as a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed. As a practical example, employing recently developed certification algorithms, we show how the α-theory can be used to certify all the known minima and transition states of Lennard-Jones LJN atomic clusters for N = 7, …, 14.

  13. Certification and the potential energy landscape

    NASA Astrophysics Data System (ADS)

    Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.

    2014-06-01

    Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadratic convergence basin. Instead, it may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the corresponding stationary point when further optimization is attempted. In some cases, these non-solutions could be misleading. Proving that a numerical approximation will quadratically converge to a stationary point is termed certification. In this report, we provide details of how Smale's α-theory can be used to certify numerically obtained stationary points of a potential energy landscape, providing a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed.

  14. Tensor decomposition in potential energy surface representations.

    PubMed

    Ostrowski, Lukas; Ziegler, Benjamin; Rauhut, Guntram

    2016-09-14

    In order to reduce the operation count in vibration correlation methods, e.g., vibrational configuration interaction (VCI) theory, a tensor decomposition approach has been applied to the analytical representations of multidimensional potential energy surfaces (PESs). It is shown that a decomposition of the coefficients within the individual n-mode coupling terms in a multimode expansion of the PES is feasible and allows for convenient contractions of one-dimensional integrals with these newly determined factor matrices. Deviations in the final VCI frequencies of a set of small molecules were found to be negligible once the rank of the factors matrices is chosen appropriately. Recommendations for meaningful ranks are provided and different algorithms are discussed. PMID:27634247

  15. Certification and the potential energy landscape

    SciTech Connect

    Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.

    2014-06-14

    Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadratic convergence basin. Instead, it may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the corresponding stationary point when further optimization is attempted. In some cases, these non-solutions could be misleading. Proving that a numerical approximation will quadratically converge to a stationary point is termed certification. In this report, we provide details of how Smale's α-theory can be used to certify numerically obtained stationary points of a potential energy landscape, providing a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed.

  16. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    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.

  17. Energy resource potential of natural gas hydrates

    USGS Publications Warehouse

    Collett, T.S.

    2002-01-01

    The discovery of large gas hydrate accumulations in terrestrial permafrost regions of the Arctic and beneath the sea along the outer continental margins of the world's oceans has heightened interest in gas hydrates as a possible energy resource. However, significant to potentially insurmountable technical issues must be resolved before gas hydrates can be considered a viable option for affordable supplies of natural gas. The combined information from Arctic gas hydrate studies shows that, in permafrost regions, gas hydrates may exist at subsurface depths ranging from about 130 to 2000 m. The presence of gas hydrates in offshore continental margins has been inferred mainly from anomalous seismic reflectors, known as bottom-simulating reflectors, that have been mapped at depths below the sea floor ranging from about 100 to 1100 m. Current estimates of the amount of gas in the world's marine and permafrost gas hydrate accumulations are in rough accord at about 20,000 trillion m3. Disagreements over fundamental issues such as the volume of gas stored within delineated gas hydrate accumulations and the concentration of gas hydrates within hydrate-bearing strata have demonstrated that we know little about gas hydrates. Recently, however, several countries, including Japan, India, and the United States, have launched ambitious national projects to further examine the resource potential of gas hydrates. These projects may help answer key questions dealing with the properties of gas hydrate reservoirs, the design of production systems, and, most important, the costs and economics of gas hydrate production.

  18. Møller's Energy-Momentum Complex for a Spacetime Geometry on a Noncommutative Curved D3-Brane

    NASA Astrophysics Data System (ADS)

    Radinschi, I.; Grammenos, T.

    2008-05-01

    Møller’s energy-momentum complex is employed in order to determine the energy and momentum distributions for a spacetime described by a “generalized Schwarzschild” geometry in (3+1)-dimensions on a noncommutative curved D3-brane in an effective, open bosonic string theory. The geometry considered is obtained by an effective theory of gravity coupled with a nonlinear electromagnetic field and depends only on the generalized (effective) mass and charge which incorporate corrections of first order in the noncommutativity parameter.

  19. An ab initio method for locating potential energy minima

    SciTech Connect

    Bock, Nicolas; Peery, Travis; Venneri, Giulia; Chisolm, Eric; Wallace, Duane; Lizarraga, Raquel; Holmstrom, Erik

    2009-01-01

    We study the potential energy landscape underlying the motion of monatomic liquids by quenching from random initial configurations (stochastic configurations) to the nearest local minimum of the potential energy. We show that this procedure reveals the underlying potential energy surface directly. This is in contrast to the common technique of quenching from a molecular dynamics trajectory which does not allow a direct view of the underlying potential energy surface, but needs to be corrected for thermodynamic weighting factors.

  20. Transportation Energy Use and Conservation Potential

    ERIC Educational Resources Information Center

    Hirst, Eric

    1973-01-01

    Analyzes transportation energy consumption and energy intensiveness for inter-city freight and passenger traffic and urban passenger traffic with the definition of energy intensiveness as Btu per ton-mile or per passenger-mile. Indicates that public education is one of three ways to achieve the goals of energy conservation. (CC)

  1. Advanced Potential Energy Surfaces for Molecular Simulation.

    PubMed

    Albaugh, Alex; Boateng, Henry A; Bradshaw, Richard T; Demerdash, Omar N; Dziedzic, Jacek; Mao, Yuezhi; Margul, Daniel T; Swails, Jason; Zeng, Qiao; Case, David A; Eastman, Peter; Wang, Lee-Ping; Essex, Jonathan W; Head-Gordon, Martin; Pande, Vijay S; Ponder, Jay W; Shao, Yihan; Skylaris, Chris-Kriton; Todorov, Ilian T; Tuckerman, Mark E; Head-Gordon, Teresa

    2016-09-22

    Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics processing units (GPUs). In this Feature Article we review recent progress made in these areas, including well-defined polarization approximations and new multipole electrostatic formulations, novel methods for solving the mutual polarization equations and increasing the MD time step, combining linear-scaling electronic structure methods with new QM/MM methods that account for mutual polarization between the two regions, and the greatly improved software deployment of these models and methods onto GPU and CPU hardware platforms. We have now approached an era where multipole-based polarizable force fields can be routinely used to obtain computational results comparable to state-of-the-art density functional theory while reaching sampling statistics that are acceptable when compared to that obtained from simpler fixed partial charge force fields.

  2. Advanced Potential Energy Surfaces for Molecular Simulation.

    PubMed

    Albaugh, Alex; Boateng, Henry A; Bradshaw, Richard T; Demerdash, Omar N; Dziedzic, Jacek; Mao, Yuezhi; Margul, Daniel T; Swails, Jason; Zeng, Qiao; Case, David A; Eastman, Peter; Wang, Lee-Ping; Essex, Jonathan W; Head-Gordon, Martin; Pande, Vijay S; Ponder, Jay W; Shao, Yihan; Skylaris, Chris-Kriton; Todorov, Ilian T; Tuckerman, Mark E; Head-Gordon, Teresa

    2016-09-22

    Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics processing units (GPUs). In this Feature Article we review recent progress made in these areas, including well-defined polarization approximations and new multipole electrostatic formulations, novel methods for solving the mutual polarization equations and increasing the MD time step, combining linear-scaling electronic structure methods with new QM/MM methods that account for mutual polarization between the two regions, and the greatly improved software deployment of these models and methods onto GPU and CPU hardware platforms. We have now approached an era where multipole-based polarizable force fields can be routinely used to obtain computational results comparable to state-of-the-art density functional theory while reaching sampling statistics that are acceptable when compared to that obtained from simpler fixed partial charge force fields. PMID:27513316

  3. A MAPLE Package for Energy-Momentum Tensor Assessment in Curved Space-Time

    SciTech Connect

    Murariu, Gabriel; Praisler, Mirela

    2010-01-21

    One of the most interesting problem which remain unsolved, since the birth of the General Theory of Relativity (GR), is the energy-momentum localization. All our reflections are within the Lagrange formalism of the field theory. The concept of the energy-momentum tensor for gravitational interactions has a long history. To find a generally accepted expression, there have been different attempts. This paper is dedicated to the investigation of the energy-momentum problem in the theory of General Relativity. We use Einstein [1], Landau-Lifshitz [2], Bergmann-Thomson [3] and Moller's [4] prescriptions to evaluate energy-momentum distribution. In order to cover the huge volume of computation and, bearing in mind to make a general approaching for different space-time configurations, a MAPLE application to succeed in studying the energy momentum tensor was built. In the second part of the paper for two space-time configuration, the comparative results were presented.

  4. Infinite swapping in curved spaces

    NASA Astrophysics Data System (ADS)

    Curotto, E.; Mella, Massimo

    2014-01-01

    We develop an extension of the infinite swapping and partial infinite swapping techniques [N. Plattner, J. D. Doll, P. Dupuis, H. Wang, Y. Liu, and J. E. Gubernatis, J. Chem. Phys. 135, 134111 (2011)] to curved spaces. Furthermore, we test the performance of infinite swapping and partial infinite swapping in a series of flat spaces characterized by the same potential energy surface model. We develop a second order variational algorithm for general curved spaces without the extended Lagrangian formalism to include holonomic constraints. We test the new methods by carrying out NVT classical ensemble simulations on a set of multidimensional toroids mapped by stereographic projections and characterized by a potential energy surface built from a linear combination of decoupled double wells shaped purposely to create rare events over a range of temperatures.

  5. POTHMF: A program for computing potential curves and matrix elements of the coupled adiabatic radial equations for a hydrogen-like atom in a homogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Gerdt, V. P.; Rostovtsev, V. A.; Vinitsky, S. I.; Abrashkevich, A. G.; Kaschiev, M. S.; Serov, V. V.

    2008-02-01

    A FORTRAN 77 program is presented which calculates with the relative machine precision potential curves and matrix elements of the coupled adiabatic radial equations for a hydrogen-like atom in a homogeneous magnetic field. The potential curves are eigenvalues corresponding to the angular oblate spheroidal functions that compose adiabatic basis which depends on the radial variable as a parameter. The matrix elements of radial coupling are integrals in angular variables of the following two types: product of angular functions and the first derivative of angular functions in parameter, and product of the first derivatives of angular functions in parameter, respectively. The program calculates also the angular part of the dipole transition matrix elements (in the length form) expressed as integrals in angular variables involving product of a dipole operator and angular functions. Moreover, the program calculates asymptotic regular and irregular matrix solutions of the coupled adiabatic radial equations at the end of interval in radial variable needed for solving a multi-channel scattering problem by the generalized R-matrix method. Potential curves and radial matrix elements computed by the POTHMF program can be used for solving the bound state and multi-channel scattering problems. As a test desk, the program is applied to the calculation of the energy values, a short-range reaction matrix and corresponding wave functions with the help of the KANTBP program. Benchmark calculations for the known photoionization cross-sections are presented. Program summaryProgram title:POTHMF Catalogue identifier:AEAA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAA_v1_0.html Program obtainable from:CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:8123 No. of bytes in distributed program, including test data

  6. Energy in America: Progress and Potential.

    ERIC Educational Resources Information Center

    American Petroleum Inst., Washington, DC.

    An overview of America's energy situation is presented with emphasis on recent progress, the risk of depending upon foreign oil, and policy choices. Section one reviews the energy problems of the 1970s, issues of the 1980s, concerns for the future, and choices that if made today could alleviate future problems. Section two examines past problems,…

  7. Energy conservation potential of surface modification technologies

    SciTech Connect

    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.

  8. The Potential Energy of an Autoencoder.

    PubMed

    Kamyshanska, Hanna; Memisevic, Roland

    2015-06-01

    Autoencoders are popular feature learning models, that are conceptually simple, easy to train and allow for efficient inference. Recent work has shown how certain autoencoders can be associated with an energy landscape, akin to negative log-probability in a probabilistic model, which measures how well the autoencoder can represent regions in the input space. The energy landscape has been commonly inferred heuristically, by using a training criterion that relates the autoencoder to a probabilistic model such as a Restricted Boltzmann Machine (RBM). In this paper we show how most common autoencoders are naturally associated with an energy function, independent of the training procedure, and that the energy landscape can be inferred analytically by integrating the reconstruction function of the autoencoder. For autoencoders with sigmoid hidden units, the energy function is identical to the free energy of an RBM, which helps shed light onto the relationship between these two types of model. We also show that the autoencoder energy function allows us to explain common regularization procedures, such as contractive training, from the perspective of dynamical systems. As a practical application of the energy function, a generative classifier based on class-specific autoencoders is presented.

  9. HIGH ENERGY PHYSICS POTENTIAL AT MUON COLLIDERS

    SciTech Connect

    PARSA,Z.

    2000-04-07

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

  10. Quark-novae Occurring in Massive Binaries : A Universal Energy Source in Superluminous Supernovae with Double-peaked Light Curves

    NASA Astrophysics Data System (ADS)

    Ouyed, Rachid; Leahy, Denis; Koning, Nico

    2016-02-01

    A quark-nova (QN; the sudden transition from a neutron star into a quark star), which occurs in the second common envelope (CE) phase of a massive binary, gives excellent fits to superluminous, hydrogen-poor, supernovae (SLSNe) with double-peaked light curves, including DES13S2cmm, SN 2006oz, and LSQ14bdq (http://www.quarknova.ca/LCGallery.html). In our model, the H envelope of the less massive companion is ejected during the first CE phase, while the QN occurs deep inside the second, He-rich, CE phase after the CE has expanded in size to a radius of a few tens to a few thousands of solar radii; this yields the first peak in our model. The ensuing merging of the quark star with the CO core leads to black hole formation and accretion, explaining the second long-lasting peak. We study a sample of eight SLSNe Ic with double-humped light curves. Our model provides good fits to all of these, with a universal explosive energy of 2 × 1052 erg (which is the kinetic energy of the QN ejecta) for the first hump. The late-time emissions seen in iPTF13ehe and LSQ14bdq are fit with a shock interaction between the outgoing He-rich (i.e., second) CE and the previously ejected H-rich (i.e., first) CE.

  11. Extension of an exponential light-curve gamma-ray burst pulse model across energy bands

    NASA Astrophysics Data System (ADS)

    Nemiroff, Robert J.

    2012-01-01

    A simple mathematical model of gamma-ray burst(GRB) pulses in time, suggested by Norris et al., is extended across energy. For a class of isolated pulses, two fit parameters appear to be effectively independent of energy. Specifically, statistical fits indicate that pulse amplitude A and pulse width τ are energy dependent, while pulse start time and pulse shape are effectively energy independent. These results bolster the pulse start and pulse scale conjectures of Nemiroff and add a new pulse shape conjecture which states that a class of pulses all have the same shape. The simple resulting pulse counts model is P(t, E) =A(E) exp[ -t/τ(E) -τ(E)/t], where t is the time since the start of the pulse. This pulse model is found to be an acceptable statistical fit to many of the fluent separable Burst and Transient Source Experiment (BATSE) pulses listed by Norris et al. Even without theoretical interpretation, this cross-energy extension may be immediately useful for fitting prompt emission from GRB pulses across energy channels with a minimal number of free parameters.

  12. Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes.

    PubMed

    Hjertenaes, Eirik; Andersson, Stefan; Koch, Henrik

    2016-09-19

    To further understanding of the role of sodium in carbon cathode degradation in Hall-Héroult cells, potential-energy surfaces and charge-transfer curves are presented for finite-size complexes of sodium intercalated between various polycyclic aromatic hydrocarbons. Calculations for lithium and potassium are included to highlight the disparate intercalation behaviour of the alkali metals in graphite intercalation compounds. Static energy barriers from DFT are used to compute macroscopic diffusion coefficients according to transition-state theory. Comparing the calculated diffusion coefficient to experimental values from the literature sheds light on the role of lattice diffusion of sodium-graphite intercalation compounds in sodium intrusion in graphitic carbon cathodes.

  13. Numerical determination of the interfacial energy and nucleation barrier of curved solid-liquid interfaces in binary systems.

    PubMed

    Kundin, Julia; Choudhary, Muhammad Ajmal

    2016-07-01

    The phase-field crystal (PFC) technique is a widely used approach for modeling crystal growth phenomena with atomistic resolution on mesoscopic time scales. We use a two-dimensional PFC model for a binary system based on the work of Elder et al. [Phys. Rev. B 75, 064107 (2007)PRBMDO1098-012110.1103/PhysRevB.75.064107] to study the effect of the curved, diffuse solid-liquid interface on the interfacial energy as well as the nucleation barrier. The calculation of the interfacial energy and the nucleation barrier certainly depends on the proper definition of the solid-liquid dividing surface and the corresponding nucleus size. We define the position of the sharp interface at which the interfacial energy is to be evaluated by using the concept of equimolar dividing surface (r^{e}) and the minimization of the interfacial energy (r^{s}). The comparison of the results based on both radii shows that the difference r^{e}-r^{s} is always positive and has a limit for large cluster sizes which is comparable to the Tolman length. Furthermore, we found the real nucleation barrier for small cluster sizes, which is defined as a function of the radius r^{s}, and compared it with the classical nucleation theory. The simulation results also show that the extracted interfacial energy as function of both radii is independent of system size, and this dependence can be reasonably described by the nonclassical Tolman formula with a positive Tolman length.

  14. Numerical determination of the interfacial energy and nucleation barrier of curved solid-liquid interfaces in binary systems

    NASA Astrophysics Data System (ADS)

    Kundin, Julia; Choudhary, Muhammad Ajmal

    2016-07-01

    The phase-field crystal (PFC) technique is a widely used approach for modeling crystal growth phenomena with atomistic resolution on mesoscopic time scales. We use a two-dimensional PFC model for a binary system based on the work of Elder et al. [Phys. Rev. B 75, 064107 (2007), 10.1103/PhysRevB.75.064107] to study the effect of the curved, diffuse solid-liquid interface on the interfacial energy as well as the nucleation barrier. The calculation of the interfacial energy and the nucleation barrier certainly depends on the proper definition of the solid-liquid dividing surface and the corresponding nucleus size. We define the position of the sharp interface at which the interfacial energy is to be evaluated by using the concept of equimolar dividing surface (re) and the minimization of the interfacial energy (rs). The comparison of the results based on both radii shows that the difference re-rs is always positive and has a limit for large cluster sizes which is comparable to the Tolman length. Furthermore, we found the real nucleation barrier for small cluster sizes, which is defined as a function of the radius rs, and compared it with the classical nucleation theory. The simulation results also show that the extracted interfacial energy as function of both radii is independent of system size, and this dependence can be reasonably described by the nonclassical Tolman formula with a positive Tolman length.

  15. Anodic Polarization Curves Revisited

    ERIC Educational Resources Information Center

    Liu, Yue; Drew, Michael G. B.; Liu, Ying; Liu, Lin

    2013-01-01

    An experiment published in this "Journal" has been revisited and it is found that the curve pattern of the anodic polarization curve for iron repeats itself successively when the potential scan is repeated. It is surprising that this observation has not been reported previously in the literature because it immediately brings into…

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

    SciTech Connect

    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.

  17. Energy savings potential from energy-conserving irrigation systems

    SciTech Connect

    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.

  18. Magnetism in curved geometries

    NASA Astrophysics Data System (ADS)

    Streubel, Robert; Fischer, Peter; Kronast, Florian; Kravchuk, Volodymyr P.; Sheka, Denis D.; Gaididei, Yuri; Schmidt, Oliver G.; Makarov, Denys

    2016-09-01

    Extending planar two-dimensional structures into the three-dimensional space has become a general trend in multiple disciplines, including electronics, photonics, plasmonics and magnetics. This approach provides means to modify conventional or to launch novel functionalities by tailoring the geometry of an object, e.g. its local curvature. In a generic electronic system, curvature results in the appearance of scalar and vector geometric potentials inducing anisotropic and chiral effects. In the specific case of magnetism, even in the simplest case of a curved anisotropic Heisenberg magnet, the curvilinear geometry manifests two exchange-driven interactions, namely effective anisotropy and antisymmetric exchange, i.e. Dzyaloshinskii–Moriya-like interaction. As a consequence, a family of novel curvature-driven effects emerges, which includes magnetochiral effects and topologically induced magnetization patterning, resulting in theoretically predicted unlimited domain wall velocities, chirality symmetry breaking and Cherenkov-like effects for magnons. The broad range of altered physical properties makes these curved architectures appealing in view of fundamental research on e.g. skyrmionic systems, magnonic crystals or exotic spin configurations. In addition to these rich physics, the application potential of three-dimensionally shaped objects is currently being explored as magnetic field sensorics for magnetofluidic applications, spin-wave filters, advanced magneto-encephalography devices for diagnosis of epilepsy or for energy-efficient racetrack memory devices. These recent developments ranging from theoretical predictions over fabrication of three-dimensionally curved magnetic thin films, hollow cylinders or wires, to their characterization using integral means as well as the development of advanced tomography approaches are in the focus of this review.

  19. Magnetism in curved geometries

    NASA Astrophysics Data System (ADS)

    Streubel, Robert; Fischer, Peter; Kronast, Florian; Kravchuk, Volodymyr P.; Sheka, Denis D.; Gaididei, Yuri; Schmidt, Oliver G.; Makarov, Denys

    2016-09-01

    Extending planar two-dimensional structures into the three-dimensional space has become a general trend in multiple disciplines, including electronics, photonics, plasmonics and magnetics. This approach provides means to modify conventional or to launch novel functionalities by tailoring the geometry of an object, e.g. its local curvature. In a generic electronic system, curvature results in the appearance of scalar and vector geometric potentials inducing anisotropic and chiral effects. In the specific case of magnetism, even in the simplest case of a curved anisotropic Heisenberg magnet, the curvilinear geometry manifests two exchange-driven interactions, namely effective anisotropy and antisymmetric exchange, i.e. Dzyaloshinskii-Moriya-like interaction. As a consequence, a family of novel curvature-driven effects emerges, which includes magnetochiral effects and topologically induced magnetization patterning, resulting in theoretically predicted unlimited domain wall velocities, chirality symmetry breaking and Cherenkov-like effects for magnons. The broad range of altered physical properties makes these curved architectures appealing in view of fundamental research on e.g. skyrmionic systems, magnonic crystals or exotic spin configurations. In addition to these rich physics, the application potential of three-dimensionally shaped objects is currently being explored as magnetic field sensorics for magnetofluidic applications, spin-wave filters, advanced magneto-encephalography devices for diagnosis of epilepsy or for energy-efficient racetrack memory devices. These recent developments ranging from theoretical predictions over fabrication of three-dimensionally curved magnetic thin films, hollow cylinders or wires, to their characterization using integral means as well as the development of advanced tomography approaches are in the focus of this review.

  20. Potential production of energy cane for fuel in the Caribbean

    SciTech Connect

    Samuels, G.

    1984-12-01

    Sugarcane presents a tremendous potential as a renewable energy source for the non-oil producing countries of the Caribbean. The energy cane concept is sugarcane managed for maximum dry matter (total fermentable solids for alcohol fuel and combustible solids for electricity) rather than sucrose. The use of sugarcane as a renewable energy source can provide a solution, either partial or total, to the Caribbean energy problem. Sugar cane production and the use of this crop as a renewable energy source are described.

  1. Realizing the potential of nuclear energy. [Monograph

    SciTech Connect

    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. (DCK)

  2. Analytical investigation of curved steel girder behaviour

    NASA Astrophysics Data System (ADS)

    Simpson, Michael Donald

    finite element method. The method is then extended to study the behaviour of a number of curved girders for which no experimental data exists. The influence of assumptions on the elastic stability behaviour of a curved beam is also examined by first formulating the total potential energy equation using a nonlinear strain definition. Then, the characteristic buckling equations are determined using the second variation of the total potential energy equation. Conclusion and recommendations are documented regarding the bifurcation and ultimate strength characteristics of curved girders. The finite element method is evaluated and as a tool for assessing curved girder and curved bridge behaviour.

  3. Numerical approaches to determine the interface tension of curved interfaces from free energy calculations

    NASA Astrophysics Data System (ADS)

    Tröster, A.; Oettel, M.; Block, B.; Virnau, P.; Binder, K.

    2012-02-01

    A recently proposed method to obtain the surface free energy σ(R) of spherical droplets and bubbles of fluids, using a thermodynamic analysis of two-phase coexistence in finite boxes at fixed total density, is reconsidered and extended. Building on a comprehensive review of the basic thermodynamic theory, it is shown that from this analysis one can extract both the equimolar radius Re as well as the radius Rs of the surface of tension. Hence the free energy barrier that needs to be overcome in nucleation events where critical droplets and bubbles are formed can be reliably estimated for the range of radii that is of physical interest. It is found that the conventional theory of nucleation, where the interface tension of planar liquid-vapor interfaces is used to predict nucleation barriers, leads to a significant overestimation, and this failure is particularly large for bubbles. Furthermore, different routes to estimate the effective radius-dependent Tolman length δ(Rs) from simulations in the canonical ensemble are discussed. Thus we obtain an instructive exemplification of the basic quantities and relations of the thermodynamic theory of metastable droplets/bubbles using simulations. However, the simulation results for δ(Rs) employing a truncated Lennard-Jones system suffer to some extent from unexplained finite size effects, while no such finite size effects are found in corresponding density functional calculations. The numerical results are compatible with the expectation that δ(Rs → ∞) is slightly negative and of the order of one tenth of a Lennard-Jones diameter, but much larger systems need to be simulated to allow more precise estimates of δ(Rs → ∞).

  4. Geothermal energy potential in the San Luis Valley, Colorado

    SciTech Connect

    Coe, B.A.

    1980-01-01

    The background of the area itself is investigated considering the geography, population, economy, attitudes of residents, and energy demands of the area. The requirements for geothermal energy development are considered, including socio-economic, institutional, and environmental conditions as well as some technical aspects. The current, proposed, and potential geothermal energy developments are described. The summary, conclusions, and methodology are included. (MHR)

  5. Preliminary evaluation of wind energy potential: Cook Inlet area, Alaska

    SciTech Connect

    Hiester, T.R.

    1980-06-01

    This report summarizes work on a project performed under contract to the Alaska Power Administration (APA). The objective of this research was to make a preliminary assessment of the wind energy potential for interconnection with the Cook Inlet area electric power transmission and distribution systems, to identify the most likely candidate regions (25 to 100 square miles each) for energy potential, and to recommend a monitoring program sufficient to quantify the potential.

  6. Numerical determination of the interfacial energy and nucleation barrier of curved solid-liquid interfaces in binary systems.

    PubMed

    Kundin, Julia; Choudhary, Muhammad Ajmal

    2016-07-01

    The phase-field crystal (PFC) technique is a widely used approach for modeling crystal growth phenomena with atomistic resolution on mesoscopic time scales. We use a two-dimensional PFC model for a binary system based on the work of Elder et al. [Phys. Rev. B 75, 064107 (2007)PRBMDO1098-012110.1103/PhysRevB.75.064107] to study the effect of the curved, diffuse solid-liquid interface on the interfacial energy as well as the nucleation barrier. The calculation of the interfacial energy and the nucleation barrier certainly depends on the proper definition of the solid-liquid dividing surface and the corresponding nucleus size. We define the position of the sharp interface at which the interfacial energy is to be evaluated by using the concept of equimolar dividing surface (r^{e}) and the minimization of the interfacial energy (r^{s}). The comparison of the results based on both radii shows that the difference r^{e}-r^{s} is always positive and has a limit for large cluster sizes which is comparable to the Tolman length. Furthermore, we found the real nucleation barrier for small cluster sizes, which is defined as a function of the radius r^{s}, and compared it with the classical nucleation theory. The simulation results also show that the extracted interfacial energy as function of both radii is independent of system size, and this dependence can be reasonably described by the nonclassical Tolman formula with a positive Tolman length. PMID:27575196

  7. Correlation of photocurrent-voltage curves with flat-band potential for stable photoelectrodes for the photoelectrolysis of water

    NASA Technical Reports Server (NTRS)

    Bolts, J. M.; Wrighton, M. S.

    1976-01-01

    Using the differential capacitance technique, the flat-band potential of n-type TiO2, SnO2, SrTiO3, KTaO3, and KTa(0.77)Nb(0.23)O3 electrodes has been determined as a function of pH in aqueous electrolytes. Plots of flat-band potential vs. pH are linear in all cases and have a slope of approximately 0.059 V/pH unit. The flat-band potential correlates nicely with the onset for photoanodic currents corresponding to O2 evolution at the n-type semiconductor and H2 at the dark Pt cathode. The ordering of flat-band potentials at a given pH is SrTiO3 of the order of KTaO3 of the order of KTa(0.77)Nb(0.23)O3 greater than TiO2 greater than SnO2 (SnO2 most positive vs a saturated calomel electrode).

  8. Bandwidth Study on Energy Use and Potential Energy Saving Opportunities in U.S. Chemical Manufacturing

    SciTech Connect

    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.

  9. Bandwidth Study on Energy Use and Potential Energy Savings Opportunities in U.S. Petroleum Refining

    SciTech Connect

    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. Periodic discrete energy for long-range potentials

    NASA Astrophysics Data System (ADS)

    Hardin, D. P.; Saff, E. B.; Simanek, B.

    2014-12-01

    We consider periodic energy problems in Euclidean space with a special emphasis on long-range potentials that cannot be defined through the usual infinite sum. One of our main results builds on more recent developments of Ewald summation to define the periodic energy corresponding to a large class of long-range potentials. Two particularly interesting examples are the logarithmic potential and the Riesz potential when the Riesz parameter is smaller than the dimension of the space. For these examples, we use analytic continuation methods to provide concise formulas for the periodic kernel in terms of the Epstein Hurwitz Zeta function. We apply our energy definition to deduce several properties of the minimal energy including the asymptotic order of growth and the distribution of points in energy minimizing configurations as the number of points becomes large. We conclude with some detailed calculations in the case of one dimension, which shows the utility of this approach.

  11. Potential for energy recovery from solid wastes

    SciTech Connect

    Velzy, C.O.

    1983-01-01

    This paper discusses the technologies, opportunities, and problems of energy-from-refuse systems. Topics considered include the direct combustion of as-received refuse, the mass-burn systems, the combustion of refuse-derived fuel, and the production of methane gas from the organic and cellulosic fraction of solid waste. A DOE-sponsored methane plant operated by Waste Management is now being evaluated at Pompano Beach, Florida. The Europeans have moved ahead so rapidly in the beneficial use of heat from the combustion of their solid waste because of the availability of a ready market for the heat in municipal facilities and/or town district heating systems. It is suggested that the use of the heat from the combustion of solid waste should be broadened to include district heating and cooling, complementary municipal functions (e.g. the disposal of sludges from wastewater treatment), integration in power generation facilities in uses other than direct production of power (e.g. boiler feedwater heating), and in industrial processing.

  12. Low-energy diaphyseal femoral fractures associated with bisphosphonate use and severe curved femur: a case series.

    PubMed

    Sasaki, Satoshi; Miyakoshi, Naohisa; Hongo, Michio; Kasukawa, Yuji; Shimada, Yoichi

    2012-09-01

    Recent reports have raised concerns about low-energy subtrochanteric and diaphyseal femoral fractures after long-term bisphosphonate treatment, which may be associated with severely suppressed bone turnover (SSBT). However, diaphyseal femoral fractures without bisphosphonate treatment have also been reported in patients with severely curved femur, which are commonplace in the elderly. The purpose of this study was therefore to investigate associations between occurrence of such fractures, bisphosphonate use, and curvature of the femur. Nine consecutive elderly patients treated for low-energy diaphyseal femoral fractures between 2005 and 2010 were retrospectively reviewed. Three patients sustained bilateral fractures. Eight patients were administered bisphosphonates and one patient was administered raloxifene. Duration of osteoporosis treatment, type of fractures, surgical procedure, cortical thickness and curvature of opposite femur were evaluated. The cortical thickness and femoral curvature were further compared with those of 24 control subjects without fractures. The mean duration of drug administration was 3.6 years. All fractures showed similar X-ray patterns of simple transverse fracture with medial spike. Only one femur showed thickening of the femoral cortex. One case was treated with locking plate fixation, while the other cases were operated with intramedullary nails (9 antegrade nails, 2 retrograde nails). One femur treated with retrograde nail showed delayed bone union. The femoral curvature was significantly higher in the low-energy fracture group than the control group (P < 0.01); however, cortical thickness did not show a significant difference between the groups. In addition to SSBT, increased femoral curvature might be a causative factor for low-energy diaphyseal femoral fracture in the elderly.

  13. Energy Consumption and Renewable Energy Development Potential on Indian Lands

    EIA Publications

    2000-01-01

    Includes information on the electricity use and needs of Indian households and tribes, the comparative electricity rates that Indian households are paying, and the potential for renewable resources development of Indian lands.

  14. Part-Load Performance Characterization and Energy Savings Potential of the RTU Challenge Unit: Daikin Rebel

    SciTech Connect

    Wang, Weimin; Katipamula, Srinivas

    2013-09-30

    In 2011, the U.S. Department of Energy’s Building Technology Office (DOE’s BTO), with help from the Better Buildings Alliance (BBA) members, developed a specification for high performance rooftop air-conditioning units (RTU Challenge) with capacity ranges between 10 and 20 tons (DOE 2013). Daikin’s Rebel for the first rooftop unit system that was recognized by DOE in May 2012 as meeting the RTU Challenge specifications. This report documents the development of part-load performance curves and its use with EnergyPlus simulation tool to estimate the potential savings from use of Rebel compared to other standard options.

  15. New approach to calculating the potential energy of colliding nuclei

    SciTech Connect

    Kurmanov, R. S.; Kosenko, G. I.

    2014-12-15

    The differential method proposed by the present authors earlier for the reduction of volume integrals in calculating the potential energy of a compound nucleus is generalized to the case of two interacting nuclei. The Coulomb interaction energy is obtained for the cases of a sharp and a diffuse boundary of nuclei, while the nuclear interaction energy is found only for nuclei with a sharp boundary, the finiteness of the nuclear-force range being taken into account. The present method of calculations permits reducing the time it takes to compute the potential energy at least by two orders of magnitude.

  16. Re-examining Potential for Geothermal Energy in United States

    NASA Astrophysics Data System (ADS)

    Showstack, Randy

    New technological initiatives, along with potential policy and economic incentives, could help to bring about a resurgence in geothermal energy development in the United States, said several experts at a 22 May forum in Washington, D.C. The forum was sponsored by the House and Senate Renewable Energy and Energy Efficiency Caucuses, the Sustainable Energy Coalition, and the Environmental and Energy Study Institute. Among these initiatives is an ambitious program of the U.S. Department of Energy to expand existing geothermal energy fields and potentially create new fields through ``enhanced geothermal systems.'' In addition, a program of the Bush administration encourages geothermal development on some public lands, and current legislation would provide tax credits and other incentives for geothermal development.

  17. A Frontier orbital energy approach to redox potentials

    NASA Astrophysics Data System (ADS)

    Conradie, Jeanet

    2015-09-01

    The prediction of the oxidation and reduction potentials of molecules is important in many research areas. A review of relationships obtained between frontier orbital energies (eV), the calculated ionization potentials (IP in eV), or adiabatic electron affinities (EA in eV) with the experimental oxidation and reduction potentials is presented, for selected series of β- diketones, rhodium-β-diketonato complexes, as well as metal-tris-β-diketonato complexes, with the metal Fe or Mn. The good linear relationships obtained for related series of complexes show that the oxidation and reduction potentials of these complexes can be predicted by their DFT-calculated energies.

  18. Biomass energy: the scale of the potential resource.

    PubMed

    Field, Christopher B; Campbell, J Elliott; Lobell, David B

    2008-02-01

    Increased production of biomass for energy has the potential to offset substantial use of fossil fuels, but it also has the potential to threaten conservation areas, pollute water resources and decrease food security. The net effect of biomass energy agriculture on climate could be either cooling or warming, depending on the crop, the technology for converting biomass into useable energy, and the difference in carbon stocks and reflectance of solar radiation between the biomass crop and the pre-existing vegetation. The area with the greatest potential for yielding biomass energy that reduces net warming and avoids competition with food production is land that was previously used for agriculture or pasture but that has been abandoned and not converted to forest or urban areas. At the global scale, potential above-ground plant growth on these abandoned lands has an energy content representing approximately 5% of world primary energy consumption in 2006. The global potential for biomass energy production is large in absolute terms, but it is not enough to replace more than a few percent of current fossil fuel usage. Increasing biomass energy production beyond this level would probably reduce food security and exacerbate forcing of climate change. PMID:18215439

  19. Potential energy stored by planets and grand minima events

    NASA Astrophysics Data System (ADS)

    Cionco, Rodolfo G.

    2012-07-01

    Recently, Wolff & Patrone (2010), have developed a simple but very interesting model by which the movement of the Sun around the barycentre of the Solar system could create potential energy that could be released by flows pre-existing inside the Sun. The authors claim that it is the first mechanism showing how planetary movements can modify internal structure in the Sun that can be related to solar cycle. In this work we point out limitations of mentioned mechanism (which is based on interchange arguments), which could be inapplicable to a real star. Then, we calculate the temporal evolution of potential energy stored in zones of Sun's interior in which the potential energy could be most efficiently stored taking into account detailed barycentric Sun dynamics. We show strong variations of potential energy related to Maunder Minimum, Dalton Minimum and the maximum of Cycle 22, around 1990. We discuss briefly possible implications of this putative mechanism to solar cycle specially Grand Minima events.

  20. Ab initio Potential Energy Surface for H-H2

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  1. Potential energy landscapes of elemental and heterogeneous chalcogen clusters

    SciTech Connect

    Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra; Varshneya, Arun K.

    2006-02-15

    We describe the potential energy landscapes of elemental S{sub 8}, Se{sub 8}, and Te{sub 8} clusters using disconnectivity graphs. Inherent structures include both ring and chain configurations, with rings especially dominant in Se{sub 8}. We also map the potential energy landscapes of heterogeneous Se{sub n}(S,Te){sub 8-n} clusters, which offer insights into the structure of heterogeneous chalcogen glasses.

  2. Potential production of energy cane for fuel in the Caribbean

    SciTech Connect

    Samuels, G.

    1984-08-01

    Sugarcane grown as energy cane presents a new potential to the Caribbean countries to provide their own energy needs and to reduce or eliminate fuel oil imports. The use of proper agronomic techniques can convert conventional sugarcane growing to a crop capable of giving energy feedstocks in the form of fiber for boiler fuel for electricity and fermentable solids for alcohol for motor fuel. Sugarcane can still be obtained from the energy cane for domestic consumption and export if desired. The aerable land now devoted to sugarcane can utilized for energy-cane production without causing any serious imbalance in food crop production.

  3. Humidity and temperature doubly shifted fracture energy master curves for the prediction of sealant adhesion to aluminum under climate induced cyclic strain

    SciTech Connect

    Shephard, N.E.; Wightman, J.P.

    1996-12-31

    The objective of this research was to construct fracture energy master curves for the sealant/aluminum interphase using a 45{degrees} peel test; and use these curves to predict the annual crack growth of a sealant/aluminum butt Joint exposed to various climates. The shifting variables were humidity and temperature. The crack speed vs. fracture energy was measured using a 45{degrees} peel test and master curves were constructed. The location and mechanism of the failure zone was related to the shifting variables. For the butt joint, a pure shear (a thin long butt joint) adhesion test was used to measure the crack speed vs. strain energy as a function of temperature, relative humidity was held constant. An equation was constructed which relates the crack speed in the butt joint to the strain energy, temperature and relative humidity using the shift factor equation from the peel test. Climate data for Wittman, Arizona and Miami, Florida was used to determine the daily strain energy, temperature and relative humidity for the hypothetical butt joint. Finally, this data was combined with the master curve equations and butt joint equations to calculate the crack length at any time for the two climates.

  4. DoD energy vulnerabilities: potential problems and observations

    SciTech Connect

    Freiwald, D A; Berger, M E; Roach, J F

    1982-08-01

    The Department of Defense is almost entirely dependent on civilian energy supplies to meet its needs in both peacetime and periods of heightened conflict. There are a number of potential vulnerabilities to the continual and timely supply of energy to both the civilian and military sectors. These include denial of the energy resources themselves, disruption of critical transportation networks, destruction of storage facilities, and interruption of electrical power. This report briefly reviews the present situation for provision of energy from the civilian sector to the military. General vulnerabilities of the existing energy supply system are identified, along with the potential for armed aggression (including terrorist and sabotage activities) against the energy network. Conclusions and some tentative observations are made as to a proper response to the existing vulnerabilities.

  5. Saint Paul Energy Park: the potential for district heating

    SciTech Connect

    Lee, C.; Kron, R.; Davis, H.

    1980-03-01

    The results of ANL's study of the energy and economic aspects of using district heating in the St. Paul Energy Park are summarized. The Energy Park is a 6 million ft/sup 2/ residential, commercial office, and light industrial complex to be built in the midway area of St. Paul, Minnesota. Space heating and cooling design loads for the park were calculated assuming that the ASHRAE's 90-75 energy-conserving construction standards would be used in constructing the park's buildings. Based in part on this assumption, ANL estimated the costs and energy use characteristics of six possible energy system options for supplying Energy Park's space heating, space cooling, and domestic hot water heating needs. The results indicate that in today's economy, a central heating and cooling plant with natural gas boilers and electrically driven centrifugal chillers with thermal storage has good potential for energy and economic savings and clearly merits further consideration.

  6. Geospatial Analysis of Renewable Energy Technical Potential on Tribal Lands

    SciTech Connect

    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.

  7. Gravitational potential as a source of earthquake energy

    USGS Publications Warehouse

    Barrows, L.; Langer, C.J.

    1981-01-01

    Some degree of tectonic stress within the earth originates from gravity acting upon density structures. The work performed by this "gravitational tectonics stress" must have formerly existed as gravitational potential energy contained in the stress-causing density structure. According to the elastic rebound theory (Reid, 1910), the energy of earthquakes comes from an elastic strain field built up by fairly continuous elastic deformation in the period between events. For earthquakes resulting from gravitational tectonic stress, the elastic rebound theory requires the transfer of energy from the gravitational potential of the density structures into an elastic strain field prior to the event. An alternate theory involves partial gravitational collapse of the stress-causing density structures. The earthquake energy comes directly from a net decrease in gravitational potential energy. The gravitational potential energy released at the time of the earthquake is split between the energy released by the earthquake, including work done in the fault zone and an increase in stored elastic strain energy. The stress associated with this elastic strain field should oppose further fault slip. ?? 1981.

  8. Comparative study of the ab initio potential curves for Be2+, Mg2+, Ca2+ and Sr2+ molecular ions

    NASA Astrophysics Data System (ADS)

    Banerjee, Sandipan; Montgomery, John; Côté, Robin

    2013-05-01

    We perform a comparative study of the X 2Σu+, A 2Πu and B 2Σg+ states in the homonuclear alkaline-earth family of molecular ions -- Be2+, Mg2+, Ca2+ and Sr2++. A qualitative comparison of the ``double-well'' in the B 2Σg+ state and interaction with the excited 2 2Σg+ state is made for all the molecular ions. Multireference configuration interaction (MRCI) calculations are performed with a complete active space (CAS) wavefunction as reference. Spectroscopic constants, bound vibrational levels, transition moments and radiative lifetimes are calculated. The static dipole and quadrupole polarizabilities, and the leading order van der Waals coefficients are also reported. We also show preliminary results for corrections to the Born-Oppenheimer Hamiltonian -- non-adiabatic couplings and and hyperfine structure due to nuclear spins and electric quadrupoles. We perform a comparative study of the X 2Σu+ , A 2Πu and B 2Σg+ states in the homonuclear alkaline-earth family of molecular ions -- Be2+, Mg2+, Ca2+ and Sr2+. A qualitative comparison of the ``double-well'' in the B 2Σg+ state and interaction with the excited 2 2Σg+ state is made for all the molecular ions. Multireference configuration interaction (MRCI) calculations are performed with a complete active space (CAS) wavefunction as reference. Spectroscopic constants, bound vibrational levels, transition moments and radiative lifetimes are calculated. The static dipole and quadrupole polarizabilities, and the leading order van der Waals coefficients are also reported. We also show preliminary results for corrections to the Born-Oppenheimer Hamiltonian -- non-adiabatic couplings and and hyperfine structure due to nuclear spins and electric quadrupoles. This work was funded in part by the Air Force Office for Scientific Research MURI and the Department of Energy Office of Basic Sciences.

  9. Bradford Curves.

    ERIC Educational Resources Information Center

    Rousseau, Ronald

    1994-01-01

    Discussion of informetric distributions shows that generalized Leimkuhler functions give proper fits to a large variety of Bradford curves, including those exhibiting a Groos droop or a rising tail. The Kolmogorov-Smirnov test is used to test goodness of fit, and least-square fits are compared with Egghe's method. (Contains 53 references.) (LRW)

  10. Potential geothermal energy applications for Idaho Elks Rehabilitation Hospital

    SciTech Connect

    Austin, J.C.

    1981-11-01

    Several potential applications of geothermal energy for the Idaho Elks Rehabilitation Hospital are outlined. A brief background on the resource and distribution system, is provided; which hospital heating systems should be considered for potential geothermal retrofit is discussed; and technical and economic feasibility are addressed.

  11. Fusion at deep subbarrier energies: potential inversion revisited

    NASA Astrophysics Data System (ADS)

    Hagino, K.; Rowley, N.

    2009-03-01

    For a single potential barrier, the barrier penetrability can be inverted based on the WKB approximation to yield the barrier thickness. We apply this method to heavy-ion fusion reactions at energies well below the Coulomb barrier and directly determine the inter-nucleus potential between the colliding nuclei. To this end, we assume that fusion cross sections at deep subbarrier energies are governed by the lowest barrier in the barrier distribution. The inverted inter-nucleus potentials for the 16O+144Sm and 16O+208Pb reactions show that they are much thicker than phenomenological potentials. We discuss a consequence of such thick potential by fitting the inverted potentials with the Bass function.

  12. Fusion at deep subbarrier energies: potential inversion revisited

    SciTech Connect

    Hagino, K.; Rowley, N.

    2009-03-04

    For a single potential barrier, the barrier penetrability can be inverted based on the WKB approximation to yield the barrier thickness. We apply this method to heavy-ion fusion reactions at energies well below the Coulomb barrier and directly determine the inter-nucleus potential between the colliding nuclei. To this end, we assume that fusion cross sections at deep subbarrier energies are governed by the lowest barrier in the barrier distribution. The inverted inter-nucleus potentials for the {sup 16}O+{sup 144}Sm and {sup 16}O+{sup 208}Pb reactions show that they are much thicker than phenomenological potentials. We discuss a consequence of such thick potential by fitting the inverted potentials with the Bass function.

  13. Investigating energy-saving potentials in the cloud.

    PubMed

    Lee, Da-Sheng

    2014-01-01

    Collecting webpage messages can serve as a sensor for investigating the energy-saving potential of buildings. Focusing on stores, a cloud sensor system is developed to collect data and determine their energy-saving potential. The owner of a store under investigation must register online, report the store address, area, and the customer ID number on the electric meter. The cloud sensor system automatically surveys the energy usage records by connecting to the power company website and calculating the energy use index (EUI) of the store. Other data includes the chain store check, company capital, location price, and the influence of weather conditions on the store; even the exposure frequency of store under investigation may impact the energy usage collected online. After collecting data from numerous stores, a multi-dimensional data array is constructed to determine energy-saving potential by identifying stores with similarity conditions. Similarity conditions refer to analyzed results that indicate that two stores have similar capital, business scale, weather conditions, and exposure frequency on web. Calculating the EUI difference or pure technical efficiency of stores, the energy-saving potential is determined. In this study, a real case study is performed. An 8-dimensional (8D) data array is constructed by surveying web data related to 67 stores. Then, this study investigated the savings potential of the 33 stores, using a site visit, and employed the cloud sensor system to determine the saving potential. The case study results show good agreement between the data obtained by the site visit and the cloud investigation, with errors within 4.17%. Among 33 the samples, eight stores have low saving potentials of less than 5%. The developed sensor on the cloud successfully identifies them as having low saving potential and avoids wasting money on the site visit. PMID:24561405

  14. Electrical energy and cost savings potential at DOD facilities

    SciTech Connect

    Konopacki, S.; Akbari, H.; Lister, L.; DeBaille, L.

    1996-06-01

    The US Department of Defense (DOD) has been mandated to reduce energy consumption and costs by 20% from 1985 to 2000 and by 30% from 1985 to 2005. Reduction of electrical energy consumption at DOD facilities requires a better understanding of energy consumption patterns and energy and financial savings potential. This paper utilizes two independent studies--EDA (End-Use Disaggregation Algorithm) and MEIP (Model Energy Installation Program)--and whole-installation electricity use data obtained from a state utility to estimate electrical energy conservation potential (ECP) and cost savings potential (CSP) at the Fort Hood, Texas, military installation and at DOD nationwide. At Fort Hood, the authors estimated an annual electricity savings of 62.2 GWh/yr (18%), a peak demand savings of 10.1 MW (14%), and an annual energy cost savings of $6.5 million per year. These savings could be attained with an initial investment of $41.1 million, resulting in a simple payback of 6.3 years. Across the DOD, they estimated an annual electricity savings of 4,900 GWh/yr, a peak demand savings of 694 MW, and an annual energy cost savings of $316 million per year. The estimated cost savings is 16% of the total nationwide DOD 1993 annual energy costs. These savings could be attained with an initial investment of $1.23 billion, resulting in a simple payback of 3.9 years.

  15. Separable representation of energy-dependent optical potentials

    NASA Astrophysics Data System (ADS)

    Hlophe, L.; Elster, Ch.

    2016-03-01

    Background: One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not feasible, indirect methods, e.g., (d ,p ) reactions, should be used. Those (d ,p ) reactions may be viewed as three-body reactions and described with Faddeev techniques. Purpose: Faddeev equations in momentum space have a long tradition of utilizing separable interactions in order to arrive at sets of coupled integral equations in one variable. Optical potentials representing the effective interactions in the neutron (proton) nucleus subsystem are usually non-Hermitian as well as energy dependent. Potential matrix elements as well as transition matrix elements calculated with them must fulfill the reciprocity theorem. The purpose of this paper is to introduce a separable, energy-dependent representation of complex, energy-dependent optical potentials that fulfill reciprocity exactly. Methods: Momentum space Lippmann-Schwinger integral equations are solved with standard techniques to obtain the form factors for the separable representation. Results: Starting from a separable, energy-independent representation of global optical potentials based on a generalization of the Ernst-Shakin-Thaler (EST) scheme, a further generalization is needed to take into account the energy dependence. Applications to n +48Ca ,n +208Pb , and p +208Pb are investigated for energies from 0 to 50 MeV with special emphasis on fulfilling reciprocity. Conclusions: We find that the energy-dependent separable representation of complex, energy-dependent phenomenological optical potentials fulfills reciprocity exactly. In addition, taking into account the explicit energy dependence slightly improves the description of the S matrix elements.

  16. Potential of energy farms in the Dominican Republic

    SciTech Connect

    Newman, L.C.; Park, W.R.; Trehan, R.K.

    1980-12-01

    This report assesses the potential of biomass energy farms to supply feedstock for electrical energy needs in the Dominican Republic. That part of the dry forest area not used for agriculture production (1.3 million acres) is found to have a production potential of 200 MW to 1400 MW, depending upon the level of management and choice of species. A biomass energy farm design and conversion facility is described and the economics of operating a wood fired facility of 50 MW, 20 MW, 5 MW, and 2 MW is compared to 50 MW and 20 MW.

  17. Impacts of different SNLS3 light-curve fitters on cosmological consequences of interacting dark energy models

    NASA Astrophysics Data System (ADS)

    Hu, Yazhou; Li, Miao; Li, Nan; Wang, Shuang

    2016-08-01

    We explore the cosmological consequences of interacting dark energy (IDE) models using the SNLS3 supernova samples. In particular, we focus on the impacts of different SNLS3 light-curve fitters (LCF; referred to in this paper as SALT2, SiFTO and combined sample). Firstly, making use of the three SNLS3 data sets, as well as the Planck distance priors data and the galaxy clustering data, we constrain the parameter spaces of three IDE models. Then, we study the cosmic evolutions of Hubble parameter H(z), deceleration diagram q(z), statefinder hierarchy S(1)3(z) and S(1)4(z), and check whether or not these dark energy diagnosis can distinguish the differences among the results of different SNLS3 LCF. Finally, we perform a high redshift cosmic age test using three old high redshift objects (OHRO), and explore the fate of the Universe. We find that the impacts of different SNLS3 LCF are rather small, and can not be distinguished using H(z), q(z), S(1)3(z), S(1)4(z), and the age data of OHRO. In addition, we infer, from the current observations, how far we are from a cosmic doomsday in the worst case, and find that the combined sample always gives the largest 2σ lower limit of the time interval between "big rip" and today, while the results given by the SALT2 and the SiFTO sample are similar. These conclusions are insensitive to a specific form of dark sector interaction. Our method can be used to distinguish the differences among various cosmological observations.

  18. Stueckelberg massive electromagnetism in curved spacetime: Hadamard renormalization of the stress-energy tensor and the Casimir effect

    NASA Astrophysics Data System (ADS)

    Belokogne, Andrei; Folacci, Antoine

    2016-02-01

    We discuss Stueckelberg massive electromagnetism on an arbitrary four-dimensional curved spacetime and, in particular, (i) the gauge invariance of the classical theory and its covariant quantization; (ii) the wave equations for the massive spin-1 field Aμ , for the auxiliary Stueckelberg scalar field Φ and for the ghost fields C and C*; (iii) Ward identities; (iv) the Hadamard representation of the various Feynman propagators and the covariant Taylor series expansions of the corresponding coefficients. This permits us to construct, for a Hadamard quantum state, the expectation value of the renormalized stress-energy tensor associated with the Stueckelberg theory. We provide two alternative but equivalent expressions for this result. The first one is obtained by removing the contribution of the "Stueckelberg ghost" Φ and only involves state-dependent and geometrical quantities associated with the massive vector field Aμ. The other one involves contributions coming from both the massive vector field and the auxiliary Stueckelberg scalar field, and it has been constructed in such a way that, in the zero-mass limit, the massive vector field contribution reduces smoothly to the result obtained from Maxwell's theory. As an application of our results, we consider the Casimir effect outside a perfectly conducting medium with a plane boundary. We discuss the results obtained using Stueckelberg but also de Broglie-Proca electromagnetism, and we consider the zero-mass limit of the vacuum energy in both theories. We finally compare the de Broglie-Proca and Stueckelberg formalisms and highlight the advantages of the Stueckelberg point of view, even if, in our opinion, the de Broglie-Proca and Stueckelberg approaches of massive electromagnetism are two faces of the same field theory.

  19. Communication: Separable potential energy surfaces from multiplicative artificial neural networks

    SciTech Connect

    Koch, Werner Zhang, Dong H.

    2014-07-14

    We present a potential energy surface fitting scheme based on multiplicative artificial neural networks. It has the sum of products form required for efficient computation of the dynamics of multidimensional quantum systems with the multi configuration time dependent Hartree method. Moreover, it results in analytic potential energy matrix elements when combined with quantum dynamics methods using Gaussian basis functions, eliminating the need for a local harmonic approximation. Scaling behavior with respect to the complexity of the potential as well as the requested accuracy is discussed.

  20. Framework for State-Level Renewable Energy Market Potential Studies

    SciTech Connect

    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.

  1. New Methods for Exploring QM:MM Potential Energy Landscapes

    NASA Astrophysics Data System (ADS)

    Hratchian, Hrant P.

    2010-06-01

    In recent years, the applicability of quantum chemical methods for large system studies has been greatly enhanced by the development of hybrid QM:MM techniques. Despite these advancements, exploring the associated potential energy surfaces continues to present two key challenges. First, the QM energy and derivative evaluations may be too costly for simulations; and second, the system size for many QM:MM cases are too large to effectively store or use second-order information, an approach often used in QM studies to allow for larger integration steps and fewer QM evaluations of the potential energy surface. Our most recent work is focused on overcoming both computational bottlenecks. Using surface fitting models together with direct Hessian-vector and diagonalization algorithms, we are developing models that can accurately and efficiently explore QM:MM potential energy landscapes for very large systems. Our current development status and results from initial applications will be described.

  2. Analysis of water retention curve as a potential tool in comparing the effect of different soil management in two olive orchard in southern Spain

    NASA Astrophysics Data System (ADS)

    Guzmán, G.; Gómez, J. A.; Giráldez, J. V.

    2010-05-01

    potential of these curves to evaluate physical modifications of the soils, and compares them with the other soil properties measured at the experiments. References: Dexter, A. R. 2004. a.- Soil physical quality. Part I. Theory, effects of soil texture, density, and organic matter, and effects on root growth. Geoderma 120 (2004) 201-214. Dexter, A. R. 2004. b.- Soil physical quality. Part II. Friability, tillage, tilth and hardsetting. Geoderma 120 (2004) 215-225. Dexter, A. R. 2004. c.- Soil physical quality. Part III: Unsaturated hydraulic conductivity and general conclusions about S-theory. Geoderma 120 (2004) 227-239. Kosugi, K. 1994. Three-parameter lognormal distribution model for soil water retention. Water Resour. Re. 30: 891-901. van Genutchen, M.Th. A closed-form equation for predicting the hydraulic conductivity of unsaturated soils, Soil Science Society of America Journal, v.44, p.892-898,1980.

  3. Nonequilibrium molecular transport photoinduced by potential energy fluctuations

    NASA Astrophysics Data System (ADS)

    Dekhtyar, Marina L.; Rozenbaum, Viktor M.

    2011-01-01

    The mechanism of directed substrate-parallel motion of molecules caused by photoinduced potential energy fluctuations is investigated. Unlike simplistic models (e.g., an on-off ratchet), the approach suggested implies that the necessary asymmetry of the potential energy can arise not only from the asymmetry of the substrate potential but also from an asymmetric distribution of the fluctuating charge density in the molecule. The thus induced asymmetry of the potential energy governs the direction motion and enables, under certain conditions, its reversal at some frequencies of resonant laser pulses or temperature. These inferences are exemplified by the model charge distributions in the molecule and substrate, and the charge density fluctuations which are obtained by quantum chemical calculations for the realistic molecule of a substituted phenylpyrene compound on a model substrate.

  4. Combined-hyperbolic-inverse-power-representation of potential energy surfaces: a preliminary assessment for H3 and HO2.

    PubMed

    Varandas, A J C

    2013-02-01

    The purpose is to fit an accurate smooth function of the many-body expansion type to a multidimensional large data set using a basis-set type method. By adopting a combined-hyperbolic-inverse-power-representation for the basis, the novel approach is tested in detail for the ground electronic state of tri-hydrogen and hydroperoxyl systems, assuming that their potential energy surfaces are single-sheeted representable. It is also shown that the method can be easily applicable to potential energy curves by considering as prototypes molecular oxygen and the hydroxyl radical. PMID:23406111

  5. Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H_3 and HO_2

    NASA Astrophysics Data System (ADS)

    Varandas, A. J. C.

    2013-02-01

    The purpose is to fit an accurate smooth function of the many-body expansion type to a multidimensional large data set using a basis-set type method. By adopting a combined-hyperbolic-inverse-power-representation for the basis, the novel approach is tested in detail for the ground electronic state of tri-hydrogen and hydroperoxyl systems, assuming that their potential energy surfaces are single-sheeted representable. It is also shown that the method can be easily applicable to potential energy curves by considering as prototypes molecular oxygen and the hydroxyl radical.

  6. Savings potential of ENERGY STAR (registered trademark) voluntary labeling programs

    SciTech Connect

    Webber, Carrie A.; Brown, Richard E.

    1998-06-19

    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.)

  7. Prediction of Dyke Propagation using the Minimum Potential Energy Principle

    NASA Astrophysics Data System (ADS)

    Heimisson, Elías; Hooper, Andrew; Sigmundsson, Freysteinn

    2015-04-01

    An important aspect of eruption forecasting is the prediction and monitoring of dyke propagation. Eruptions occur where dykes propagate to the surface, with lava flows causing a major threat. When such eruption occur under ice, as is common in Iceland, they become explosive and often cause hazardous and destructive floods. Dykes have also been known to trigger explosive eruption when hot basaltic magma comes in contact with more developed volatile saturated magma. Such explosive eruptions pose a danger to both lives and property. At divergent plate boundaries new crust is formed primarily by dyke injections. These injections usually grow laterally away from a central volcano. Lateral growth of a dyke is expected to follow the minimum potential energy principle. Assuming a closed system, a dyke will tend to be emplaced such that it minimizes the total potential energy, ΦT, given by: ΦT = Φs + Φg (1) where Φs is the strain potential and Φg the gravitational energy potential. Assuming that the elastic medium behaves linearly the strain potential can be calculated by numerically integrating the strain energy density over a large volume. If the dyke is assumed to be propagating at a constant depth with respect to sea level the gravitational potential energy can be turned into a two dimensional integral. We do this by integrating the predicted vertical displacements multiplied by the local topographic load above a reference surface and the acceleration of gravity. We approximate strain and stress due to plate movements and then consider strain changes induced by the dyke formation. Opening of a dyke is energetically favourable when it releases strain energy built up at a divergent plate boundary, but once deviatoric stress in the crust adjacent to a segment is released it becomes favourable to propagate laterally. Dyke formation is associated with uplift on their flanks; the lower the topographic load over the flanks, the less energy it costs. For any given

  8. Scenarios of energy demand and efficiency potential for Bulgaria

    SciTech Connect

    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}.

  9. Solar energy in California industry - Applications, characteristics and potential

    NASA Technical Reports Server (NTRS)

    Barbieri, R. H.; Pivirotto, D. S.

    1978-01-01

    Results of a survey to determine the potential applicability of solar thermal energy to industrial processes in California are presented. It is found that if the heat for all industrial processes at temperatures below 212 F were supplied by solar energy, total state energy consumption could be reduced by 100 trillion Btus (2%), while the use of solar energy in processes between 212 and 350 F could displace 500 trillion Btus. The issues and problems with which solar energy must contend are illustrated by a description of fluid milk processing operations. Solar energy application is found to be technically feasible for processes with thermal energy requirements below 212 F, with design, and degree of technical, economic and management feasibility being site specific. It is recommended that the state provide support for federal and industrial research, development and demonstration programs in order to stimulate acceptance of solar process heat application by industry.

  10. Potential for energy conservation in the glass industry

    SciTech Connect

    Garrett-Price, B.A.; Fassbender, A.G.; Bruno, G.A.

    1986-06-01

    While the glass industry (flat glass, container glass, pressed and blown glass, and insulation fiber glass) has reduced its specific energy use (Btu/ton) by almost 30% since 1972, significant potential for further reduction still remains. State-of-the-art technologies are available which could lead to incremental improvements in glass industry energy productivity; however, these technologies must compete for capital with projects undertaken for other reasons (e.g., capacity expansion, equipment rebuild, labor cost reduction, product quality improvement, or compliance with environmental, health or safety regulations). Narrowing profit margins in the large tonnage segments of the glass industry in recent years and the fact that energy costs represent less than 25% of the value added in glass manufacture have combined to impede the widespread adoption of many state-of-the-art conservation technologies. Savings in energy costs alone have not provided the incentive to justify the capital expenditures required to realize the energy savings. Beyond implementation of state-of-the-art technologies, significant potential energy savings could accrue from advanced technologies which represent a radical departure from current glass making technology. Long-term research and development (R and D) programs, which address the technical and economic barriers associated with advanced, energy-conserving technologies, offer the opportunity to realize this energy-saving potential.

  11. Semi-infinite jellium: Thermodynamic potential, chemical potential, and surface energy

    NASA Astrophysics Data System (ADS)

    Kostrobij, P. P.; Markovych, B. M.

    2015-08-01

    A general expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for the infinite barrier model is calculated. The behavior of the surface energy and of the chemical potential as functions of the Wigner-Seitz radius and the influence of the Coulomb interaction between electrons on the calculated values is studied. It is shown that taking into account the Coulomb interaction between electrons leads to growth of the surface energy. The surface energy is positive in the entire area of the Wigner-Seitz radius. It is shown that taking into account the Coulomb interaction between electrons leads to a decrease of the chemical potential.

  12. Split kinetic energy method for quantum systems with competing potentials

    SciTech Connect

    Mineo, H.; Chao, Sheng D.

    2012-09-15

    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 {delta}-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: Black-Right-Pointing-Pointer A new basis set expansion method is proposed. Black-Right-Pointing-Pointer Split kinetic energy method is proposed to solve quantum eigenvalue problems. Black-Right-Pointing-Pointer Significant improvement has been obtained in converging to exact results. Black-Right-Pointing-Pointer Extension of such methods is promising and discussed.

  13. The metabolic energy cost of action potential velocity

    NASA Astrophysics Data System (ADS)

    Crotty, Patrick; Sangrey, Thomas; Levy, William

    2006-03-01

    Voltage changes in neurons and other active cells are caused by the passage of ions across the cell membrane. These ionic currents depend on the transmembrane ion concentration gradients, which in unmyelinated axons are maintained during rest and restored after electrical activity by an ATPase sodium-potassium exchanger in the membrane. The amount of ATP consumed by this exchanger can be taken as the metabolic energy cost of any electrical activity in the axon. We use this measure, along with biophysical models of voltage-gated sodium and potassium ion channels, to quantify the energy cost of action potentials propagating in squid giant axons. We find that the energy of an action potential can be naturally divided into three separate components associated with different aspects of the action potential. We calculate these energy components as functions of the ion channel densities and axon diameters and find that the component associated with the rising phase and velocity of the action potential achieves a minimum near the biological values of these parameters. This result, which is robust with respect to other parameters such as temperature, suggests that evolution has optimized the axon for the energy of the action potential wavefront.

  14. Ab Initio Potential Energy Surface for H-H2

    NASA Technical Reports Server (NTRS)

    Patridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

    1993-01-01

    Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

  15. Acousto-optically generated potential energy landscapes: potential mapping using colloids under flow.

    PubMed

    Juniper, Michael P N; Besseling, Rut; Aarts, Dirk G A L; Dullens, Roel P A

    2012-12-17

    Optical potential energy landscapes created using acousto-optical deflectors are characterized via solvent-driven colloidal particles. The full potential energy of both single optical traps and complex landscapes composed of multiple overlapping traps are determined using a simple force balance argument. The potential of a single trap is shown to be well described by a Gaussian trap with stiffness found to be consistent with those obtained by a thermal equilibrium method. We also obtain directly the depth of the well, which (as with stiffness) varies with laser power. Finally, various complex systems ranging from double-well potentials to random landscapes are generated from individually controlled optical traps. Predictions of these landscapes as a sum of single Gaussian wells are shown to be a good description of experimental results, offering the potential for fully controlled design of optical landscapes, constructed from single optical traps.

  16. Optimizing potential energy functions for maximal intrinsic hyperpolarizability

    SciTech Connect

    Zhou Juefei; Szafruga, Urszula B.; Kuzyk, Mark G.; Watkins, David S.

    2007-11-15

    We use numerical optimization to study the properties of (1) the class of one-dimensional potential energy functions and (2) systems of point nuclei in two dimensions that yield the largest intrinsic hyperpolarizabilities, which we find to be within 30% of the fundamental limit. In all cases, we use a one-electron model. It is found that a broad range of optimized potentials, each of very different character, yield the same intrinsic hyperpolarizability ceiling of 0.709. Furthermore, all optimized potential energy functions share common features such as (1) the value of the normalized transition dipole moment to the dominant state, which forces the hyperpolarizability to be dominated by only two excited states and (2) the energy ratio between the two dominant states. All optimized potentials are found to obey the three-level ansatz to within about 1%. Many of these potential energy functions may be implementable in multiple quantum well structures. The subset of potentials with undulations reaffirm that modulation of conjugation may be an approach for making better organic molecules, though there appear to be many others. Additionally, our results suggest that one-dimensional molecules may have larger diagonal intrinsic hyperpolarizability {beta}{sub xxx}{sup int} than higher-dimensional systems.

  17. Wind energy potential analysis in Al-Fattaih-Darnah

    NASA Astrophysics Data System (ADS)

    Tjahjana, Dominicus Danardono Dwi Prija; Salem, Abdelkarim Ali; Himawanto, Dwi Aries

    2016-03-01

    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%.

  18. Warm Body Temperature Facilitates Energy Efficient Cortical Action Potentials

    PubMed Central

    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

  19. Flight evaluation of a simple total energy-rate system with potential wind-shear application

    NASA Technical Reports Server (NTRS)

    Ostroff, A. J.; Hueschen, R. M.; Hellbaum, R. F.; Creedon, J. F.

    1981-01-01

    Wind shears can create havoc during aircraft terminal area operations and have been cited as the primary cause of several major aircraft accidents. A simple sensor, potentially having application to the wind-shear problem, was developed to rapidly measure aircraft total energy relative to the air mass. Combining this sensor with either a variometer or a rate-of-climb indicator provides a total energy-rate system which was successfully applied in soaring flight. The measured rate of change of aircraft energy can potentially be used on display/control systems of powered aircraft to reduce glide-slope deviations caused by wind shear. The experimental flight configuration and evaluations of the energy-rate system are described. Two mathematical models are developed: the first describes operation of the energy probe in a linear design region and the second model is for the nonlinear region. The calculated total rate is compared with measured signals for many different flight tests. Time history plots show the tow curves to be almost the same for the linear operating region and very close for the nonlinear region.

  20. Saturation wind power potential and its implications for wind energy

    PubMed Central

    Jacobson, Mark Z.; Archer, Cristina L.

    2012-01-01

    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. PMID:23019353

  1. Communication: Fitting potential energy surfaces with fundamental invariant neural network

    NASA Astrophysics Data System (ADS)

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H.

    2016-08-01

    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 OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.

  2. Communication: Fitting potential energy surfaces with fundamental invariant neural network.

    PubMed

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H

    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 OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.

  3. Collisionless Plasma Modeling in an Arbitrary Potential Energy Distribution

    NASA Technical Reports Server (NTRS)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    A new technique for calculating a collisionless plasma along a field line is presented. The primary feature of the new model is that it can handle an arbitrary (including nonmonotonic) potential energy distribution. This was one of the limiting constraints on the existing models in this class, and these constraints are generalized for an arbitrary potential energy composition. The formulation for relating current density to the field-aligned potential as well as formulas for density, temperature and energy flux calculations are presented for several distribution functions, ranging from a bi-Lorentzian with a loss cone to an isotropic Maxwellian. A comparison of these results with previous models shows that the formulation reduces.to the earlier models under similar assumptions.

  4. Saturation wind power potential and its implications for wind energy.

    PubMed

    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.

  5. Communication: Fitting potential energy surfaces with fundamental invariant neural network.

    PubMed

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H

    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 OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations. PMID:27544080

  6. Evolution of the CaF2:Tm (TLD-300) glow curve as an indicator of beam quality for low-energy photon beams

    NASA Astrophysics Data System (ADS)

    Muñoz, I. D.; Avila, O.; Gamboa-deBuen, I.; Brandan, M. E.

    2015-03-01

    We study the high- to low- temperature signal ratio (HLTR) of the CaF2:Tm glow curve as a function of beam quality for low-energy photon beams with effective energy between 15.2 and 33.6 keV, generated with W, Mo and Rh anodes. CaF2:Tm dosemeters (TLD-300) were exposed to x-rays and 60Co gamma-rays. Glow curves were deconvoluted into 7 peaks, using computerized glow curve deconvolution and HLTR was evaluated. Air kerma and dose in water were between 2.1-15.0 mGy and 49.8-373.8 mGy, respectively. All peaks in the glow curve showed a linear response with respect to air kerma and dose in water. HLTR values decreased monotonically between 1.029  ±  0.010 (at 15.2 keV) and 0.821  ±  0.011 (33.6 keV), and no effects due to the use of different anode/filter combinations were observed. The results indicate a relatively high value of HLTR (about 1 for 17 keV effective energy, or 3 keV μm-1 track-average LET) and a measurable dependence on the photon beam quality. Comparison of these photon data with HLTR for ions shows good quantitative agreement. The reported evolution of the CaF2:Tm glow curve could facilitate the estimation of the effective energy of unknown photon fields by this technique.

  7. Evolution of the CaF₂:Tm (TLD-300) glow curve as an indicator of beam quality for low-energy photon beams.

    PubMed

    Muñoz, I D; Avila, O; Gamboa-deBuen, I; Brandan, M E

    2015-03-21

    We study the high- to low- temperature signal ratio (HLTR) of the CaF2:Tm glow curve as a function of beam quality for low-energy photon beams with effective energy between 15.2 and 33.6 keV, generated with W, Mo and Rh anodes. CaF2:Tm dosemeters (TLD-300) were exposed to x-rays and (60)Co gamma-rays. Glow curves were deconvoluted into 7 peaks, using computerized glow curve deconvolution and HLTR was evaluated. Air kerma and dose in water were between 2.1-15.0 mGy and 49.8-373.8 mGy, respectively. All peaks in the glow curve showed a linear response with respect to air kerma and dose in water. HLTR values decreased monotonically between 1.029  ±  0.010 (at 15.2 keV) and 0.821  ±  0.011 (33.6 keV), and no effects due to the use of different anode/filter combinations were observed. The results indicate a relatively high value of HLTR (about 1 for 17 keV effective energy, or 3 keV μm(-1) track-average LET) and a measurable dependence on the photon beam quality. Comparison of these photon data with HLTR for ions shows good quantitative agreement. The reported evolution of the CaF2:Tm glow curve could facilitate the estimation of the effective energy of unknown photon fields by this technique. PMID:25683355

  8. Potential structural material problems in a hydrogen energy system

    NASA Technical Reports Server (NTRS)

    Gray, H. R.; Nelson, H. G.; Johnson, R. E.; Mcpherson, W. B.; Howard, F. S.; Swisher, J. H.

    1976-01-01

    Potential structural material problems that may be encountered in the three components of a hydrogen energy system - production, transmission/storage, and utilization - have been identified. Hydrogen embrittlement, corrosion, oxidation, and erosion may occur during the production of hydrogen. Hydrogen embrittlement is of major concern during both transmission and utilization of hydrogen. Specific materials research and development programs necessary to support a hydrogen energy system are described. An awareness of probable shortages of strategic materials has been maintained in these suggested programs.

  9. Potential structural material problems in a hydrogen energy system

    NASA Technical Reports Server (NTRS)

    Gray, H. R.; Nelson, H. G.; Johnson, R. E.; Mcpherson, B.; Howard, F. S.; Swisher, J. H.

    1975-01-01

    Potential structural material problems that may be encountered in the three components of a hydrogen energy system - production, transmission/storage, and utilization - were identified. Hydrogen embrittlement, corrosion, oxidation, and erosion may occur during the production of hydrogen. Hydrogen embrittlement is of major concern during both transmission and utilization of hydrogen. Specific materials research and development programs necessary to support a hydrogen energy system are described.

  10. Reference pressure changes and available potential energy in isobaric coordinates

    NASA Technical Reports Server (NTRS)

    Robertson, F. R.

    1985-01-01

    A formulation of the available potential energy (APE) equation in isobaric coordinates which alleviates the need for computing temporal derivatives of reference pressure and describes how work done relates to changes in the APE of a limited region is presented. The APE budget equation possesses terms analogous to those in Johnson's (1970) isentropic version. It is shown that APE changes result from either mechanical work inside the domain or an exchange of energy via boundary processes with the surrounding environment.

  11. Energy and water potential of the Southeastern Anatolia Project (GAP)

    SciTech Connect

    Kaygusuz, K.

    1999-12-01

    This article gives an overview of energy and water potential of the Southeastern Anatolia Project (GAP) in Turkey. This integrated socioeconomic development project is one of the largest of its kind in the world. The GAP region is rich in water and soil resources. The Euphrates and Tigris Rivers represent over 28% of the nation's water supply by rivers, and the economically irrigatable areas in the region make up 20% of those for the entire country. On the other hand, the GAP region is the richest region of the country in terms of its hydroelectric potential as well as its oil and asphalt reserves. The GAP region has a 22% share of the country's total hydroelectric potential, with plans for 22 dams and 19 hydropower plants. Once completed, 27 billion kWh of electricity will be generated. In addition to this hydropower and oil potential, the GAP region is also the richest region of Turkey as far as solar energy production is concerned. In meeting the energy requirements of the developing regions worldwide and in Turkey, solar energy is being taken into account as an important renewable source of energy.

  12. An adaptive interpolation scheme for molecular potential energy surfaces

    NASA Astrophysics Data System (ADS)

    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.

  13. An adaptive interpolation scheme for molecular potential energy surfaces.

    PubMed

    Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

    2016-08-28

    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. PMID:27586901

  14. An adaptive interpolation scheme for molecular potential energy surfaces.

    PubMed

    Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

    2016-08-28

    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.

  15. Renewable energy technologies adoption in Kazakhstan: potentials, barriers and solutions

    NASA Astrophysics Data System (ADS)

    Karatayev, Marat; Marazza, Diego; Contin, Andrea

    2015-04-01

    The growth in environmental pollution alongside an increasing demand for electricity in Kazakhstan calls for a higher level of renewable energy penetration into national power systems. Kazakhstan has great potential for renewable energies from wind, solar, hydro and biomass resources that can be exploited for electricity production. In 2013, the Kazakhstani Ministry of Energy initiated a new power development plan, which aims to bring the share of renewable energy to 3% by 2020 rising to 30% by 2030 and 50% by 2050. The current contribution of renewable energy resources in the national electricity mix, however, is less than 1%. As a developing country, Kazakhstan has faced a number of barriers to increase renewable energy use, which have to be analysed and translated into a comprehensive renewable energy policy framework. This study presents an overview of the current conditions of renewable energy development in Kazakhstan. Secondly, it identifies and describes the main barriers that prevent diffusion of renewable energy technologies in Kazakhstan. Finally, the paper provides solutions to overcome specific barriers in order to successfully develop a renewable energy technology sector in Kazakhstan.

  16. Low-energy potential scattering in two and three dimensions

    SciTech Connect

    Khuri, N. N.; Martin, Andre; Richard, J.-M.; Wu, T. T.

    2009-07-15

    Conditions are established for the existence of a scattering length and an effective range in the low-energy expansion of the S-wave phase shift of a central potential in two and three dimensions. The behavior of the phase shift as a function of the momentum is also derived for longer-range power-law potentials which do not fulfill these conditions.

  17. Energy savings potential in air conditioners and chiller systems

    DOE PAGESBeta

    Kaya, Durmus; Alidrisi, Hisham

    2014-01-22

    In the current paper we quantified and evaluated the energy saving potential in air conditioners and chiller systems. Here, we also showed how to reduce the cost of air conditioners and chiller systems in existing facilities on the basis of payback periods. Among the measures investigated were: (1) installing higher efficiency air conditioners, (2) installing higher efficiency chillers, (3) duty cycling air conditioning units, and (4) utilizing existing economizers on air conditioning units. For each method, examples were provided from Arizona, USA. In these examples, the amount of saved energy, the financial evaluation of this energy, and the investment costmore » and pay back periods were calculated.« less

  18. LHC Physics Potential vs. Energy: Considerations for the 2011 Run

    SciTech Connect

    Quigg, Chris; /Fermilab /CERN

    2011-02-01

    Parton luminosities are convenient for estimating how the physics potential of Large Hadron Collider experiments depends on the energy of the proton beams. I quantify the advantage of increasing the beam energy from 3.5 TeV to 4 TeV. I present parton luminosities, ratios of parton luminosities, and contours of fixed parton luminosity for gg, u {bar d}, qq, and gq interactions over the energy range relevant to the Large Hadron Collider, along with example analyses for specific processes. This note extends the analysis presented in Ref. [1]. Full-size figures are available as pdf files at lutece.fnal.gov/PartonLum11/.

  19. Energy savings potential in air conditioners and chiller systems

    SciTech Connect

    Kaya, Durmus; Alidrisi, Hisham

    2014-01-22

    In the current paper we quantified and evaluated the energy saving potential in air conditioners and chiller systems. Here, we also showed how to reduce the cost of air conditioners and chiller systems in existing facilities on the basis of payback periods. Among the measures investigated were: (1) installing higher efficiency air conditioners, (2) installing higher efficiency chillers, (3) duty cycling air conditioning units, and (4) utilizing existing economizers on air conditioning units. For each method, examples were provided from Arizona, USA. In these examples, the amount of saved energy, the financial evaluation of this energy, and the investment cost and pay back periods were calculated.

  20. Electrostatic and substrate-based monolayer graphene superlattices: Energy minibands and its relation with the characteristics of the conductance curves

    NASA Astrophysics Data System (ADS)

    Briones-Torres, J. A.; Madrigal-Melchor, J.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I.

    2014-09-01

    We study the transmission, transport and electronic structure properties of monolayer Graphene Superlattices (GSLs). The transfer matrix method has been implemented to obtain the transmittance, linear-regime conductance and electronic structure. In particular, we have studied two types of GSLs: (1) Electrostatic GSLs (EGSLs), structures formed with electrostatic potentials and (2) Substrate GSLs (SGSLs), obtained by alternating substrates that can open and non-open, such as SiC and SiO2, an energy bandgap on graphene. We have found that the transmission properties can be modulated readily by changing the main parameters of the systems: well and barrier widths, energy and angle of the incident electrons and the number of periods of GSLs. In the case of the linear-regime conductance turns out that it diminishes by increasing the barrier width as well as the number of periods for SGSLs. On the contrary, Klein tunneling sustains the conductance in EGSLs. Calculating the electronic structure or miniband-structure formation we establish a direct connection between the conductance peaks and the start-end and degeneration (narrowing) of the energy minibands for EGSLs, and start-end, degeneration (narrowing) and closure in the case of SGSLs.

  1. Broadening the Appeal of Marginal Abatement Cost Curves: Capturing Both Carbon Mitigation and Development Benefits of Clean Energy Technologies; Preprint

    SciTech Connect

    Cowlin, S.; Cochran, J.; Cox, S.; Davison, C.; van der Gaast, Y.

    2012-08-01

    Low emission development strategies (LEDS) articulate policies and implementation plans that enable countries to advance sustainable, climate-resilient development and private sector growth while significantly reducing the greenhouse gas (GHG) emissions traditionally associated with economic growth. In creating a LEDS, policy makers often have access to information on abatement potential and costs for clean energy technologies, but there is a scarcity of economy-wide approaches for evaluating and presenting information on other dimensions of importance to development, such as human welfare, poverty alleviation, and energy security. To address this shortcoming, this paper proposes a new tool for communicating development benefits to policy makers as part of a LEDS process. The purpose of this tool is two-fold: 1. Communicate development benefits associated with each clean energy-related intervention; 2. Facilitate decision-making on which combination of interventions best contributes to development goals. To pilot this tool, the authors created a visual using data on developmental impacts identified through the Technology Needs Assessment (TNA) project in Montenegro. The visual will then be revised to reflect new data established through the TNA that provides information on cost, GHG mitigation, as well as the range and magnitude of developmental impacts.

  2. Potentials and policy implications of energy and material efficiency improvement

    SciTech Connect

    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.

  3. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Heaps, Charles W.; Mazziotti, David A.

    2016-04-01

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O ( N ) potential energy calculations, in contrast to O ( N 2 ) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O ( N ) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

  4. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.

    PubMed

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

  5. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.

    PubMed

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant. PMID:27131532

  6. Energy life cycle assessment of rice straw bio-energy derived from potential gasification technologies.

    PubMed

    Shie, Je-Lueng; Chang, Ching-Yuan; Chen, Ci-Syuan; Shaw, Dai-Gee; Chen, Yi-Hung; Kuan, Wen-Hui; Ma, Hsiao-Kan

    2011-06-01

    To be a viable alternative, a biofuel should provide a net energy gain and be capable of being produced in large quantities without reducing food supplies. Amounts of agricultural waste are produced and require treatment, with rice straw contributing the greatest source of such potential bio-fuel in Taiwan. Through life-cycle accounting, several energy indicators and four potential gasification technologies (PGT) were evaluated. The input energy steps for the energy life cycle assessment (ELCA) include collection, generator, torrefaction, crushing, briquetting, transportation, energy production, condensation, air pollution control and distribution of biofuels to the point of end use. Every PGT has a positive energy benefit. The input of energy required for the transportation and pre-treatment are major steps in the ELCA. On-site briquetting of refused-derived fuel (RDF) provides an alternative means of reducing transportation energy requirements. Bio-energy sources, such as waste rice straw, provide an ideal material for the bio-fuel plant.

  7. Global Potential of Energy Efficiency Standards and Labeling Programs

    SciTech Connect

    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 with other strategies under

  8. High energy scattering of Dirac particles on smooth potentials

    NASA Astrophysics Data System (ADS)

    Han, Nguyen Suan; Dung, Le Anh; Xuan, Nguyen Nhu; Thang, Vu Toan

    2016-08-01

    The derivation of the Glauber type representation for the high energy scattering amplitude of particles of spin 1/2 is given within the framework of the Dirac equation in the Foldy-Wouthuysen (FW) representation and two-component formalism. The differential cross-sections on the Yukawa and Gaussian potentials are also considered and discussed.

  9. Potential Energy Surface Database of Group II Dimer

    National Institute of Standards and Technology Data Gateway

    SRD 143 NIST Potential Energy Surface Database of Group II Dimer (Web, free access)   This database provides critical atomic and molecular data needed in order to evaluate the feasibility of using laser cooled and trapped Group II atomic species (Mg, Ca, Sr, and Ba) for ultra-precise optical clocks or quantum information processing devices.

  10. Teaching Field Concept and Potential Energy at A-Level.

    ERIC Educational Resources Information Center

    Poon, C. H.

    1986-01-01

    Argues for a greater emphasis on the reality of fields in electronics and gravitation instruction. Advocates that the potential energy in a system be regarded as stored in the field rather than in the material bodies of the system. Provides a rationale and examples for this position. (ML)

  11. Unified Technical Concepts. Module 7: Potential and Kinetic Energy.

    ERIC Educational Resources Information Center

    Technical Education Research Center, Waco, TX.

    This concept module on potential and kinetic energy is one of thirteen modules that provide a flexible, laboratory-based physics instructional package designed to meet the specialized needs of students in two-year, postsecondary technical schools. Each of the thirteen concept modules discusses a single physics concept and how it is applied to each…

  12. Technical Potential of Solar Energy to Address Energy Poverty and Avoid GHG Emissions in Africa

    SciTech Connect

    Cowlin, S. C.; Heimiller, D.; Bilello, D.; Renne, D.

    2008-01-01

    This analysis explores the technical potential of photovoltaics (PV) or concentrating solar power (CSP) to address energy poverty in Africa through a geographic information system (GIS) screening of solar resource data developed by the U.S. Department of Energy's National Renewable Energy Laboratory (NREL).

  13. Intrinsic potential for immediate biodegradation of toluene in a pristine, energy-limited aquifer.

    PubMed

    Herzyk, Agnieszka; Maloszewski, Piotr; Qiu, Shiran; Elsner, Martin; Griebler, Christian

    2014-06-01

    Pristine and energy-limited aquifers are considered to have a low resistance and resilience towards organic pollution. An experiment in an indoor aquifer system revealed an unexpected high intrinsic potential for the attenuation of a short-term toluene contamination. A 30 h pulse of 486 mg of toluene, used as a model contaminant, and deuterated water (D2O) through an initially pristine, oxic, and organic carbon poor sandy aquifer revealed an immediate aerobic toluene degradation potential. Based on contaminant and tracer break-through curves, as well as mass balance analyses and reactive transport modelling, a contaminant removal of 40 % over a transport distance of only 4.2 m in less than one week of travel time was obtained. The mean first-order degradation rate constant was λ = 0.178 day(-1), corresponding to a half-life time constant T1/2 of 3.87 days. Toluene-specific stable carbon isotope analysis independently proved that the contaminant mass removal can be attributed to microbial biodegradation. Since average doubling times of indigenous bacterial communities were in the range of months to years, the aerobic biodegradation potential observed is assumed to be present and active in the pristine, energy-limited groundwater ecosystems at any time. Follow-up experiments and field studies will help to quantify the immediate natural attenuation potential of aquifers for selected priority contaminants and will try to identify the key-degraders within the autochthonous microbial communities.

  14. Understanding Potential Climate Variability Impacts on the Offshore Energy Industry

    NASA Astrophysics Data System (ADS)

    Stear, J.

    2014-12-01

    Climate variability may have important implications for the offshore energy industry. Scenarios of increased storm activity and changes in sea level could require the retrofit of existing offshore platforms and coastal infrastructure, the decommissioning of facilities for which upgrade or relocation is not economically viable, and the development of new methods and equipment which are removed from or less sensitive to environmental loads. Over the past years the energy industry has been actively involved in collaborative research efforts with government and academia to identify the potential changes in the offshore operating environment, and corresponding risk implications. This presentation will review several of these efforts, and for several of the hypothetical climate variation scenarios, review the potential impacts on and possible mitigations for offshore and coastal energy infrastructure and operations.

  15. Three-dimensional potential energy surface of Ar–CO

    SciTech Connect

    Sumiyoshi, Yoshihiro; Endo, Yasuki

    2015-01-14

    A three-dimensional intermolecular potential energy surface of the Ar–CO complex has been determined by fitting most of the previously reported spectroscopic data, where observed transition frequencies by microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy were reproduced simultaneously within their experimental accuracies. A free rotor model Hamiltonian considering all the freedom of motions for an atom-diatom system was applied to calculate vibration-rotation energies. A three-dimensional potential energy surface obtained by ab initio calculations at the CCSD(T)-F12b/aug-cc-pV5Z level of theory was parameterized by a model function consisting of 46 parameters. They were used as initial values for the least-squares analysis of the experimental data. A total of 20 parameters were optimized to reproduce all the spectroscopic data.

  16. Heterobarrier for converting hot-phonon energy to electric potential

    NASA Astrophysics Data System (ADS)

    Shin, Seungha; Melnick, Corey; Kaviany, Massoud

    2013-02-01

    We show that hot phonons emitted in energy conversion or resistive processes can be converted to electric potential in heterobarrier structures. Using phonon and electron interaction kinetics and self-consistent ensemble Monte Carlo, we find the favorable conditions for unassisted absorption of hot phonons and design graded heterobarriers for their direct conversion into electric energy. Tandem barriers with nearly optical-phonon height allow for substantial potential gain without current loss. We find that 19% of hot phonons can be harvested with an optimized GaAs/AlxGa1-xAs barrier structure over a range of current and electron densities, thus enhancing the overall energy conversion efficiency and reducing waste heat.

  17. Turkey's High Temperature Geothermal Energy Resources and Electricity Production Potential

    NASA Astrophysics Data System (ADS)

    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.

  18. Global interior eddy available potential energy diagnosed from Argo floats

    NASA Astrophysics Data System (ADS)

    Roullet, Guillaume; Capet, Xavier; Maze, Guillaume

    2014-03-01

    By combining all Argo profiles for the period 2002 to present, a cumulative density function is constructed on a 3-D grid of the global ocean. This function quantifies the statistics of isopycnals: time-averaged density, root-mean square of isopycnal displacement, and eddy available potential energy (EAPE). EAPE is the analogue of the eddy kinetic energy, but for the potential energy reservoir. Because it is essentially tied to the spatial structure and magnitude of mesoscale activity, EAPE is an important quantity that should be useful to evaluate eddy resolving/permitting model turbulence and circulation. Among other striking features are the turbulent behavior of Pacific and southern Atlantic Tsuchiya jets and subsurface EAPE maxima in some parts of the ocean, particularly in the Southern Ocean.

  19. Novel mixture model for the representation of potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Pham, Tien Lam; Kino, Hiori; Terakura, Kiyoyuki; Miyake, Takashi; Dam, Hieu Chi

    2016-10-01

    We demonstrate that knowledge of chemical physics on a materials system can be automatically extracted from first-principles calculations using a data mining technique; this information can then be utilized to construct a simple empirical atomic potential model. By using unsupervised learning of the generative Gaussian mixture model, physically meaningful patterns of atomic local chemical environments can be detected automatically. Based on the obtained information regarding these atomic patterns, we propose a chemical-structure-dependent linear mixture model for estimating the atomic potential energy. Our experiments show that the proposed mixture model significantly improves the accuracy of the prediction of the potential energy surface for complex systems that possess a large diversity in their local structures.

  20. EAS development curve at energy of 10(16) - 10(18) eV measured by optical Cerenkov light

    NASA Technical Reports Server (NTRS)

    Hara, T.; Daigo, M.; Honda, M.; Kamata, K.; Kifune, T.; Mizumoto, Y.; Nagano, M.; Ohno, Y.; Tanahasni, G.

    1985-01-01

    The data of optical Cerenkov light from extensive air shower observed at the core distance more than 1 Km at Akeno are reexamined. Applying the new simulated results, the shower development curves for the individual events were constructed. For the showers of 10 to 17th power eV the average depth at the shower maximum is determined to be 660 + or - 40 gcm/2. The shower curve of average development is found to be well described by a Gaisser-Hillas shower development function with above shower maximum depth.

  1. The energy of naturally curved elastic rods with an application to the stretching and contraction of a free helical spring as a model for DNA

    SciTech Connect

    Manning, Gerald S.

    2015-09-14

    We give a contemporary and direct derivation of a classical, but insufficiently familiar, result in the theory of linear elasticity—a representation for the energy of a stressed elastic rod with central axis that intrinsically takes the shape of a general space curve. We show that the geometric torsion of the space curve, while playing a crucial role in the bending energy, is physically unrelated to the elastic twist. We prove that the twist energy vanishes in the lowest-energy states of a rod subject to constraints that do not restrict the twist. The stretching and contraction energies of a free helical spring are computed. There are local high-energy minima. We show the possibility of using the spring to model the chirality of DNA. We then compare our results with an available atomic level energy simulation that was performed on DNA unconstrained in the same sense as the free spring. We find some possible reflections of springlike behavior in the mechanics of DNA, but, unsurprisingly, the base pairs lend a material substance to the core of DNA that a spring does not capture.

  2. U.S. Building-Sector Energy Efficiency Potential

    SciTech Connect

    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).

  3. An exploration of the ozone dimer potential energy surface

    SciTech Connect

    Azofra, Luis Miguel; Alkorta, Ibon; Scheiner, Steve

    2014-06-28

    The (O{sub 3}){sub 2} dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O{sub 3} monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal vibrational frequencies are shifted to the red by dimerization, particularly the antisymmetric stretching mode whose shift is as high as 111 cm{sup −1}. In addition to the five minima, 11 higher-order stationary points are identified.

  4. Regional and sectoral marginal abatement cost curves for NOx incorporating controls, renewable electricity, energy efficiency and fuel switching

    EPA Science Inventory

    A marginal abatement cost curve (MACC) traces out the relationship between the quantity of pollution abated and the marginal cost of abating each additional unit. In the context of air quality management, MACCs typically are developed by sorting end-of-pipe controls by their resp...

  5. GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

    NASA Astrophysics Data System (ADS)

    Blanco, M. A.; Francisco, E.; Luaña, V.

    2004-03-01

    Given the energy of a solid ( E) as a function of the molecular volume ( V), the gibbs program uses a quasi-harmonic Debye model to generate the Debye temperature Θ( V), obtains the non-equilibrium Gibbs function G★( V; p, T), and minimizes G★ to derive the thermal equation of state (EOS) V( p, T) and the chemical potential G( p, T) of the corresponding phase. Other macroscopic properties are also derived as a function of p and T from standard thermodynamic relations. The program focuses in obtaining as much thermodynamical information as possible from a minimum set of ( E, V) data, making it suitable to analyse the output of costly electronic structure calculations, adding thermal effects at a low computational cost. Any of three analytical EOS widely used in the literature can be fitted to the p- V( p, T) data, giving an alternative set of isothermal bulk moduli and their pressure derivatives that can be fed to the Debye model machinery. Program summaryTitle of the program:gibbs Catalogue number: ADSY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: Persons requesting the program must sign the standard CPC non-profit use license Computers on which the program has been tested: Intel Pentium, Alpha, Sun Sparc/Ultra/Blade Operating system under which the program has been tested: Unix, GNU/Linux Programming language used: Fortran 77 Memory required to execute with typical data: 700 KB No. of bits in a word: 32 No. of processors used: 1 No. of bytes in distributed program, including test data, etc.: 277 497 No. of lines in distributed program, including test data, etc.: 7390 Distribution format: tar gzip file Keywords: Quasi-harmonic Debye model, equation of state Nature of physical problem: Derivation of the static and thermal equation of state, chemical potential, and thermodynamic properties of a crystal from energy-volume data only. Method

  6. Comparing large scale CCS deployment potential in the USA and China: a detailed analysis based on country-specific CO2 transport & storage cost curves

    SciTech Connect

    Dahowski, Robert T.; Davidson, Casie L.; Dooley, James J.

    2011-04-18

    The United States and China are the two largest emitters of greenhouse gases in the world and their projected continued growth and reliance on fossil fuels, especially coal, make them strong candidates for CCS. Previous work has revealed that both nations have over 1600 large electric utility and other industrial point CO2 sources as well as very large CO2 storage resources on the order of 2,000 billion metric tons (Gt) of onshore storage capacity. In each case, the vast majority of this capacity is found in deep saline formations. In both the USA and China, candidate storage reservoirs are likely to be accessible by most sources with over 80% of these large industrial CO2 sources having a CO2 storage option within just 80 km. This suggests a strong potential for CCS deployment as a meaningful option to efforts to reduce CO2 emissions from these large, vibrant economies. However, while the USA and China possess many similarities with regards to the potential value that CCS might provide, including the range of costs at which CCS may be available to most large CO2 sources in each nation, there are a number of more subtle differences that may help us to understand the ways in which CCS deployment may differ between these two countries in order for the USA and China to work together - and in step with the rest of the world - to most efficiently reduce greenhouse gas emissions. This paper details the first ever analysis of CCS deployment costs in these two countries based on methodologically comparable CO2 source and sink inventories, economic analysis, geospatial source-sink matching and cost curve modeling. This type of analysis provides a valuable insight into the degree to which early and sustained opportunities for climate change mitigation via commercial-scale CCS are available to the two countries, and could facilitate greater collaboration in areas where those opportunities overlap.

  7. Bifurcations on Potential Energy Surfaces of Organic Reactions

    PubMed Central

    Ess, Daniel H.; Wheeler, Steven E.; Iafe, Robert G.; Xu, Lai; Çelebi-Ölçüm, Nihan; Houk, K. N.

    2009-01-01

    A single transition state may lead to multiple intermediates or products if there is a post-transition state reaction path bifurcation. These bifurcations arise when there are sequential transition states with no intervening energy minimum. For such systems, the shape of the potential energy surface and dynamic effects control selectivity rather than transition state energetics. This minireview covers recent investigations of organic reactions exhibiting reaction pathway bifurcations. Such phenomena are surprisingly general and affect experimental observables such as kinetic isotope effects and product distributions. PMID:18767086

  8. Using peat for energy: Potential environmental restraints. Overview

    NASA Astrophysics Data System (ADS)

    Reed, R. M.; Voorhees, L. D.; Mulholland, P. J.

    Serious consideration is being given to using peat as an energy resource in Minnesota, North Carolina, Florida, and some New England States. Potential environmental constraints for using peat as an energy resource are associated with disruption of important regional wetland ecosystems. Mining peatlands may significantly modify ground and surface water hydrology, degrade water quality in downstream receiving systems, contribute to the deterioration of local air quality, disrupt or eliminate plant and animal populations having specialized requirements and limited distributions, and destroy unique wetland ecosystems representing important scientific and educational resources. Careful selection of peatlands to be developed and application of appropriate mitigation and monitoring programs will be necessary to offset these impacts.

  9. A global potential energy surface for ArH2

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

    1992-01-01

    We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.

  10. A global potential energy surface for ArH2

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

    1993-01-01

    We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.

  11. CRC handbook of agricultural energy potential of developing countries

    SciTech Connect

    Duke, J.A.

    1986-01-01

    This book provides background information on the agroenergetic potential of 65 countries and offers summaries of major crops planted, total area planted, yield per hectare, and total production. Total land area is categorized as to agriculture, forest, and woodland, and is discussed with demographic statistics for each country. The potential for agricultural by-products and biomass to contribute to energy availability is explored, with reference to each major crop. Vegetation and/or economic activity, or soil maps are presented for most countries, as are climatic data, with crop yields and residues which are compared with production elsewhere.

  12. The Potential For Energy Efficiency In The State of Iowa

    SciTech Connect

    Hadley, SW

    2001-12-05

    The purpose of this study was to do an initial estimate of the potential for energy savings in the state of Iowa. Several methods for determining savings were examined, including existing programs, surveys, savings calculators, and economic simulation. Each method has advantages and disadvantages, trading off between detail of information, accuracy of results, and scope. This paper concentrated on using economic simulation (the NEMS model (EIA 2000a)) to determine market potential for energy savings for the residential and commercial sectors. The results of surveys were used to calculate the economic potential for savings in the industrial sector. The NEMS model is used by the Energy Information Administration to calculate twenty-year projections of energy use for every region of the country. The results of the Annual Energy Outlook 2000 were used as the Base case (EIA 1999a). Two alternative cases were created to simulate energy savings policies. Voluntary, market-related programs were simulated by lowering the effective discount rates that end-users use when making decisions on equipment purchases. Standards programs in the residential sector were simulated by eliminating the availability of low efficiency equipment in future years. The parameters for these programs were based on the Moderate scenario from the DOE Clean Energy Futures study (Interlaboratory Working Group 2000), which assumed increased concern by society on energy efficiency but not to the point of fiscal policies such as taxes or direct subsidies. The study only considered a subset of the various programs, policies, and technologies that could reduce energy use. The major end-uses in the residential sector affected by the policies were space cooling (20% savings by 2020) and water heating (14% savings by 2020.) Figure S-1 shows the space cooling savings when voluntary programs and minimum efficiency standards were implemented. Refrigerators, freezers, and clothes dryers saw slight improvements

  13. Accurate global potential energy surface for the H + OH+ collision

    NASA Astrophysics Data System (ADS)

    Gannouni, M. A.; Jaidane, N. E.; Halvick, P.; Stoecklin, T.; Hochlaf, M.

    2014-05-01

    We mapped the global three-dimensional potential energy surface (3D-PES) of the water cation at the MRCI/aug-cc-pV5Z including the basis set superposition (BSSE) correction. This PES covers the molecular region and the long ranges close to the H + OH+(X3Σ-), the O + H2+(X2Σg+), and the hydrogen exchange channels. The quality of the PES is checked after comparison to previous experimental and theoretical results of the spectroscopic constants of H2O+(tilde X2B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O+(tilde X2B1). Our data nicely approach those measured and computed previously. The long range parts reproduce quite well the diatomic potentials. In whole, a good agreement is found, which validates our 3D-PES.

  14. Computed rotational rainbows from realistic potential energy surfaces

    SciTech Connect

    Gianturco, F.A.; Palma, A.

    1985-08-01

    The quantal IOS approximation in here employed to study interference structures in the rotationally inelastic, state-to-state differential cross sections for polar diatomic targets (LiH, FH, and CO) interacting with He atoms. Quite realistic expressions are used to describe the relevant potential energy surfaces (PES) which were taken from previous works that tested them against accurate experimental findings for total and partial differential cross sections. Specific features like short-range anisotropy and well depth, long-range attractive regions and overall range of action for each potential employed are analyzed and discussed in relation to their influence on rotational rainbows appearance and on the possible observation of cross section extrema in rotational energy distributions.

  15. The potential impact of hydrogen energy use on the atmosphere

    NASA Astrophysics Data System (ADS)

    van Ruijven, B. J.; Lamarque, J. F.; van Vuuren, D. P.; Kram, T.; Eerens, H.

    2009-04-01

    Energy models show very different trajectories for future energy systems (partly as function of future climate policy). One possible option is a transition towards a hydrogen-based energy system. The potential impact of such hydrogen economy on atmospheric emissions is highly uncertain. On the one hand, application of hydrogen in clean fuel cells reduces emissions of local air pollutants, like SOx and NOx. On the other hand, emissions of hydrogen from system leakages are expected to change the atmospheric concentrations and behaviour (see also Price et al., 2007; Sanderson et al., 2003; Schultz et al., 2003; Tromp et al., 2003). The uncertainty arises from several sources: the expected use of hydrogen, the intensity of leakages and emissions, and the atmospheric chemical behaviour of hydrogen. Existing studies to the potential impacts of a hydrogen economy on the atmosphere mostly use hydrogen emission scenarios that are based on simple assumptions. This research combines two different modelling efforts to explore the range of impacts of hydrogen on atmospheric chemistry. First, the potential role of hydrogen in the global energy system and the related emissions of hydrogen and other air pollutants are derived from the global energy system simulation model TIMER (van Vuuren, 2007). A set of dedicated scenarios on hydrogen technology development explores the most pessimistic and optimistic cases for hydrogen deployment (van Ruijven et al., 2008; van Ruijven et al., 2007). These scenarios are combined with different assumptions on hydrogen emission factors. Second, the emissions from the TIMER model are linked to the NCAR atmospheric model (Lamarque et al., 2005; Lamarque et al., 2008), in order to determine the impacts on atmospheric chemistry. By combining an energy system model and an atmospheric model, we are able to consistently explore the boundaries of both hydrogen use, emissions and impacts on atmospheric chemistry. References: Lamarque, J.-F., Kiehl, J. T

  16. Assessment of Tidal Stream Energy Potential for the United States

    NASA Astrophysics Data System (ADS)

    Haas, K. A.; Defne, Z.; Jiang, L.; Fritz, H. M.

    2010-12-01

    Tidal streams are high velocity sea currents created by periodic horizontal movement of the tides, often magnified by local topographical features such as headlands, inlets to inland lagoons, and straits. Tidal stream energy extraction is derived from the kinetic energy of the moving flow; analogous to the way a wind turbine operates in air, and as such differs from tidal barrages, which relies on providing a head of water for energy extraction. With the constantly increasing effort in promoting alternative energy, tidal streams have become promising energy sources due to their continuous, predictable and concentrated characteristics. However, the present lack of a full spatial-temporal assessment of tidal currents for the U.S. coastline down to the scale of individual devices is a barrier to the comprehensive development of tidal current energy technology. A methodology for creating a national database of tidal stream energy potential, as well as a GIS tool usable by industry in order to accelerate the market for tidal energy conversion technology has been developed. The tidal flows are simulated using the Regional Ocean Modeling System (ROMS). The model is calibrated and validated using observations and tidal predictions. The calibration includes adjustments to model parameters such as bottom friction coefficient, changed land/water masks, or increased grid resolutions. A systematic validation process has been developed after defining various parameters to quantify the validation results. In order to determine the total tidal stream power resource, a common method frequently proposed is to estimate it as a fraction of the total kinetic energy flux passing through a vertical section; however, this now has been shown to generally underestimate the total available resource. The total tidal energy flux includes not just the kinetic energy but also the energy flux due to the work done by the pressure force associated with the tidal motion on the water column as well

  17. Electronic structure, molecular bonding and potential energy surfaces

    SciTech Connect

    Ruedenberg, K.

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  18. Theoretical characterization of the potential energy surface for NH + NO

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1993-01-01

    The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.

  19. MCSCF potential energy surface for photodissociation of formaldehyde

    NASA Technical Reports Server (NTRS)

    Jaffe, R. L.; Morokuma, K.

    1976-01-01

    The ground state potential energy surface for the dissociation of formaldehyde (H2CO to H2 and CO) is calculated with the ab initio MCSCF method with an extended (4-31G) basis set. The location, barrier height, and force constants of the transition state are determined, and the normal coordinate analysis is carried out. The calculated barrier height is 4.5 eV. Based on the calculated quantities, the detailed mechanism of the photochemical dissociation is discussed.

  20. Data Network Equipment Energy Use and Savings Potential in Buildings

    SciTech Connect

    Lanzisera, Steven; Nordman, Bruce; Brown, Richard E.

    2010-06-09

    Network connectivity has become nearly ubiquitous, and the energy use of the equipment required for this connectivity is growing. Network equipment consists of devices that primarily switch and route Internet Protocol (IP) packets from a source to a destination, and this category specifically excludes edge devices like PCs, servers and other sources and sinks of IP traffic. This paper presents the results of a study of network equipment energy use and includes case studies of networks in a campus, a medium commercial building, and a typical home. The total energy use of network equipment is the product of the stock of equipment in use, the power of each device, and their usage patterns. This information was gathered from market research reports, broadband market penetration studies, field metering, and interviews with network administrators and service providers. We estimate that network equipment in the USA used 18 TWh, or about 1percent of building electricity, in 2008 and that consumption is expected to grow at roughly 6percent per year to 23 TWh in 2012; world usage in 2008 was 51 TWh. This study shows that office building network switches and residential equipment are the two largest categories of energy use consuming 40percent and 30percent of the total respectively. We estimate potential energy savings for different scenarios using forecasts of equipment stock and energy use, and savings estimates range from 20percent to 50percent based on full market penetration of efficient technologies.

  1. Mashreq Arab interconnected power system potential for economic energy trading

    SciTech Connect

    Al-Shehri, A.M.; El-Amin, I.M.; Opoku, G.; Al-Baiyat, S.A.; Zedan, F.M.

    1994-12-01

    The Mashreq Arab countries covered in this study are Bahrain, Egypt, Jordan, Lebanon, Oman, Qatar, Saudi Arabia, Syria, the United Arab Emirates, and Yemen. A feasibility study for the interconnection of the electrical networks of the Mashreq Arab countries, sponsored by the Arab Fund, was completed in June 1992. Each country is served by one utility except Saudi Arabia, which is served by four major utilities and some smaller utilities serving remote towns and small load centers. The major utilities are the Saudi consolidated electric Company in the Eastern Province (SCECO East), SCECO Center, SCECO West, and SCECO South. These are the ones considered in this study. The Mashreq Arab region has a considerable mix of energy resources. Egypt and Syria have some limited amounts of hydropower resources, and the Arabian Gulf region is abundant in fossil fuel reserves. Owing to the differences in energy production costs, a potential exists for substantial energy trading between electric utilities in the region. The major objective of this project is to study the feasibility of electric energy trading between the Mashreq Arab countries. The basis, assumptions, and methodologies on which this energy trading study is based relate to the results and conclusions arising out of the previous study, power plant characteristics and costs, assumptions on economic parameters, rules for economy energy exchange, etc. This paper presents the basis, methodology, and major findings of the study.

  2. Electromagnetic potentials basis for energy density and power flux

    NASA Astrophysics Data System (ADS)

    Puthoff, H. E.

    2016-09-01

    In rounding out the education of students in advanced courses in applied electromagnetics it is incumbent on us as mentors to raise issues that encourage appreciation of certain subtle aspects that are often overlooked during first exposure to the field. One of these has to do with the interplay between fields and potentials, with the latter often seen as just a convenient mathematical artifice useful in solving Maxwell’s equations. Nonetheless, to those practiced in application it is well understood that various alternatives in the use of fields and potentials are available within electromagnetic (EM) theory for the definitions of energy density, momentum transfer, EM stress-energy tensor, and so forth. Although the various options are all compatible with the basic equations of electrodynamics (e.g., Maxwell’s equations, Lorentz force law, gauge invariance), nonetheless certain alternative formulations lend themselves to being seen as preferable to others with regard to the transparency of their application to physical problems of interest. Here we argue for the transparency of an energy density/power flux option based on the EM potentials alone.

  3. Electromagnetic potentials basis for energy density and power flux

    NASA Astrophysics Data System (ADS)

    Puthoff, H. E.

    2016-09-01

    In rounding out the education of students in advanced courses in applied electromagnetics it is incumbent on us as mentors to raise issues that encourage appreciation of certain subtle aspects that are often overlooked during first exposure to the field. One of these has to do with the interplay between fields and potentials, with the latter often seen as just a convenient mathematical artifice useful in solving Maxwell’s equations. Nonetheless, to those practiced in application it is well understood that various alternatives in the use of fields and potentials are available within electromagnetic (EM) theory for the definitions of energy density, momentum transfer, EM stress–energy tensor, and so forth. Although the various options are all compatible with the basic equations of electrodynamics (e.g., Maxwell’s equations, Lorentz force law, gauge invariance), nonetheless certain alternative formulations lend themselves to being seen as preferable to others with regard to the transparency of their application to physical problems of interest. Here we argue for the transparency of an energy density/power flux option based on the EM potentials alone.

  4. The Potential of Renewable Energy Sources in Latvia

    NASA Astrophysics Data System (ADS)

    Sakipova, S.; Jakovics, A.; Gendelis, S.

    2016-02-01

    The article discusses some aspects of the use of renewable energy sources in the climatic conditions prevailing in most of the territory of Latvia, with relatively low wind speeds and a small number of sunny days a year. The paper gives a brief description of the measurement equipment and technology to determine the parameters of the outer air; the results of the measurements are also analysed. On the basis of the data obtained during the last two years at the meteorological station at the Botanical Garden of the University of Latvia, the energy potential of solar radiation and wind was estimated. The values of the possible and the actual amount of produced energy were determined.

  5. Potential energy surface of triplet N2O2

    NASA Astrophysics Data System (ADS)

    Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G.

    2016-01-01

    We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances.

  6. Potential energy surface of triplet N2O2.

    PubMed

    Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G

    2016-01-14

    We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances.

  7. Characterization of the potential energy landscape of an antiplasticized polymer

    NASA Astrophysics Data System (ADS)

    Riggleman, Robert A.; Douglas, Jack F.; de Pablo, Juan J.

    2007-07-01

    The nature of the individual transitions on the potential energy landscape (PEL) associated with particle motion are directly examined for model fragile glass-forming polymer melts, and the results are compared to those of an antiplasticized polymer system. In previous work, we established that the addition of antiplasticizer reduces the fragility of glass formation so that the antiplasticized material is a stronger glass former. In the present work, we find that the antiplasticizing molecules reduce the energy barriers for relaxation compared to the pure polymer, implying that the antiplasticized system has smaller barriers to overcome in order to explore its configuration space. We examine the cooperativity of segmental motion in these bulk fluids and find that more extensive stringlike collective motion enables the system to overcome larger potential energy barriers, in qualitative agreement with both the Stillinger-Weber and Adam-Gibbs views of glass formation. Notably, the stringlike collective motion identified by our PEL analysis corresponds to incremental displacements that occur within larger-scale stringlike particle displacement processes associated with PEL metabasin transitions that mediate structural relaxation. These “substrings” nonetheless seem to exhibit changes in relative size with antiplasticization similar to those observed in “superstrings” that arise at elevated temperatures. We also study the effects of confinement on the energy barriers in each system. Film confinement makes the energy barriers substantially smaller in the pure polymer, while it has little effect on the energy barriers in the antiplasticized system. This observation is qualitatively consistent with our previous studies of stringlike motion in these fluids at higher temperatures and with recent experimental measurements by Torkelson and co-workers.

  8. Incorporating Experience Curves in Appliance Standards Analysis

    SciTech Connect

    Garbesi, Karina; Chan, Peter; Greenblatt, Jeffery; Kantner, Colleen; Lekov, Alex; Meyers, Stephen; Rosenquist, Gregory; Buskirk, Robert Van; Yang, Hung-Chia; Desroches, Louis-Benoit

    2011-10-31

    The technical analyses in support of U.S. energy conservation standards for residential appliances and commercial equipment have typically assumed that manufacturing costs and retail prices remain constant during the projected 30-year analysis period. There is, however, considerable evidence that this assumption does not reflect real market prices. Costs and prices generally fall in relation to cumulative production, a phenomenon known as experience and modeled by a fairly robust empirical experience curve. Using price data from the Bureau of Labor Statistics, and shipment data obtained as part of the standards analysis process, we present U.S. experience curves for room air conditioners, clothes dryers, central air conditioners, furnaces, and refrigerators and freezers. These allow us to develop more representative appliance price projections than the assumption-based approach of constant prices. These experience curves were incorporated into recent energy conservation standards for these products. The impact on the national modeling can be significant, often increasing the net present value of potential standard levels in the analysis. In some cases a previously cost-negative potential standard level demonstrates a benefit when incorporating experience. These results imply that past energy conservation standards analyses may have undervalued the economic benefits of potential standard levels.

  9. MODELING HIGH-ENERGY LIGHT CURVES OF THE PSR B1259-63/LS 2883 BINARY BASED ON 3D SPH SIMULATIONS

    SciTech Connect

    Takata, J.; Okazaki, A. T.; Nagataki, S.; Lee, S.-H.; Naito, T.; Kawachi, A.; Mori, M.; Hayasaki, K.; Yamaguchi, M. S.; Owocki, S. P.

    2012-05-01

    Temporal changes of X-ray to very high energy gamma-ray emissions from the pulsar-Be-star binary PSR B1259-63/LS 2883 are studied based on three-dimensional smoothed particle hydrodynamic simulations of pulsar wind interaction with Be-disk and wind. We focus on the periastron passage of the binary and calculate the variation of the synchrotron and inverse-Compton emissions using the simulated shock geometry and pressure distribution of the pulsar wind. The characteristic double-peaked X-ray light curve from observations is reproduced by our simulation under a dense Be-disk condition (base density {approx}10{sup -9} g cm{sup -3}). We interpret the pre- and post-periastron peaks as being due to a significant increase in the conversion efficiency from pulsar spin-down power to the shock-accelerated particle energy at orbital phases when the pulsar crosses the disk before periastron passage, and when the pulsar wind creates a cavity in the disk gas after periastron passage, respectively. On the contrary, in the model TeV light curve, which also shows a double-peak feature, the first peak appears around the periastron phase. The possible effects of cooling processes on the TeV light curve are briefly discussed.

  10. Nuclear momentum distribution and potential energy surface in hexagonal ice

    NASA Astrophysics Data System (ADS)

    Lin, Lin; Morrone, Joseph; Car, Roberto; Parrinello, Michele

    2011-03-01

    The proton momentum distribution in ice Ih has been recently measured by deep inelastic neutron scattering and calculated from open path integral Car-Parrinello simulation. Here we report a detailed investigation of the relation between momentum distribution and potential energy surface based on both experiment and simulation results. The potential experienced by the proton is largely harmonic and characterized by 3 principal frequencies, which can be associated to weighted averages of phonon frequencies via lattice dynamics calculations. This approach also allows us to examine the importance of quantum effects on the dynamics of the oxygen nuclei close to the melting temperature. Finally we quantify the anharmonicity that is present in the potential acting on the protons. This work is supported by NSF and by DOE.

  11. Energy aspects and potential energy savings of the new DASI process for milk sterilization

    SciTech Connect

    Frey, B.C.; Stewart, L.E.; Chandarana, D.; Wolfson, R.P.

    1981-01-01

    An experimental study was conducted to determine the difference in total processing energy required by the DASI ultra-high temperature (UHT) system and a conventional high temperature short time (HTST) fluid milk system. Data available in the literature were used to develop an energy use profile for the current US fluid milk system from processor to consumer. The energy data measured and the profile developed were used to estimate the potential energy savings resulting from the introduction of sterile milk in the US fluid milk market. Savings of energy resulting from the introduction of sterile milk were estimated to be 12 million barrels of oil annually.

  12. GIS Assessment of Wind Energy Potential in California and Florida

    NASA Astrophysics Data System (ADS)

    Snow, R. K.; Snow, M. M.

    2008-05-01

    Energy efficiency coupled with renewable energy technologies can provide most of the U.S. carbon emissions reductions needed to contain atmospheric carbon concentrations at 450-500 parts per million, considered by many to be a tipping point in mitigating climate change. Among the leaders in the alternative energy sector is wind power, which is now one of the largest sources of new power generation in the U.S. creating jobs and revenue for rural communities while powering our economy with an emissions-free source of energy. In 2006, wind turbines capable of generating more than 2,400 megawatts of electricity were installed in the U.S. and by 2007 this number had risen to 3,000 megawatts. The U.S. generated 31 billion kilowatt-hours of wind power in 2007, which is enough electricity to power the equivalent of nearly 3 million average homes. It is estimated that generating the same amount of electricity would require burning 16 million tons of coal or 50 million barrels of oil. This study examines the wind power potential of sites near populated areas in Florida and California to determine the practicability of installing wind turbines at these locations. A GIS was developed in order to conduct a spatial analysis of these sites based on mean annual wind speed measured in meters per second and wind power density ratings measured in watts per square meter. The analysis indicates that coastal areas of Cocoa Beach, Key West, Hollywood, and West Palm Beach, respectively, possess the greatest potential for wind energy in Florida with mean annual wind speeds of 4.9 m/s and average wind power density ratings of 171 w/m2 peaking at Cocoa Beach followed by wind speeds of 4.64 m/s and wind power ratings of 115 w/m2 at Key West. California wind energy potential is even greater than that of Florida with Fairfield exhibiting mean annual wind speeds of 5.9 m/s and average wind power density ratings of 327 w/m2 followed by the Mojave and Palmdale areas with mean annual wind speeds of

  13. Thunderstorm Electric Potential Profiles: Electrical Evolution and Lightning Energy

    NASA Astrophysics Data System (ADS)

    Stolzenburg, M.; Marshall, T. C.

    2005-05-01

    From a balloon sounding of electric field through a thunderstorm, one can calculate the vertical profile of potential, V, within the storm. In this presentation we investigate thunderstorm electrical evolution by examining V profiles through various stages of a storm's life. We present data from New Mexico mountain thunderstorms in which we made a series of 4 to 6 balloon soundings. Several of the successive V profiles in the same storm are quite similar, in spite of the numerous lightning flashes that occurred during the balloon flights. These similarities suggest that the V profiles are reasonable estimates of the in-cloud potential. The similar profiles occur during the mature phase of the storm, and mature phase profiles are even similar from one storm to another. This is true despite different lightning flashing rates and, presumably, different charge generation rates in the different storms. Another result of this work is that potential profiles during the early and late stages of the storm do not resemble those from the mature stage. Recently, Coleman et al. [2003] showed that intra-cloud (IC) flashes connect potential extrema of opposite polarity and that normal (negative) cloud-to-ground (CG) flashes connect a potential minimum to ground. Thus we can use the V profiles to estimate the potential difference spanned by lightning flashes during the evolution of the storm and, with this, estimate the lightning energy. Typical potential differences spanned by IC and CG flashes will be presented from four storms. Reference: Coleman, L.M., T.C. Marshall, M. Stolzenburg, T. Hamlin, P.R. Krehbiel, W. Rison, and R.J. Thomas, Effects of charge and electrostatic potential on lightning propagation, J. Geophys. Res., 108, doi:10.1029/2002JD002718, 2003.

  14. The Ultimate Spitzer Phase Curve Survey

    NASA Astrophysics Data System (ADS)

    Stevenson, Kevin; Bean, Jacob; Deming, Drake; Desert, Jean-Michel; Feng, Y. Katherina; Fortney, Jonathan; Kataria, Tiffany; Kempton, Eliza; Lewis, Nikole; Line, Michael; Morley, Caroline; Rauscher, Emily; Showman, Adam

    2016-08-01

    Exoplanet phase curves are sure to be one of the main enduring legacies of Spitzer. They provide a wealth of information about exoplanet atmospheres, including longitudinal constraints on atmospheric composition, thermal structure, and energy transport, that will continue to open new doors of scientific inquiry and propel future investigations for years to come. The measured heat redistribution efficiency (or ability to transport energy from a planet's highly-irradiated dayside to its eternally-dark nightside) shows considerable variation between exoplanets. Theoretical models predict a correlation between heat redistribution efficiency and planet temperature; however, the latest results are inconsistent with current predictions. Instead, a new potential trend is emerging, one that connects heat redistribution efficiency with planet rotation rate. We will test this hypothesis by performing Spitzer phase curve observations of seven exoplanets with physical properties that span the parameter space. We have identified high-contrast targets with short orbital periods around bright host stars to ensure the observations reveal robust phase curve results. Spitzer is uniquely suited for this program because we can achieve our primary goals using broadband photometry. Part of the phase curve legacy will be to combine our archived Spitzer data with transmission and dayside emission spectra from HST and JWST. Adding energy transport and cloud coverage constraints to the measured dayside abundances and thermal profiles will yield a fundamental understanding of these exoplanets' atmospheres that can be leveraged into new avenues of investigation.

  15. Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.

  16. Gravitational potential energy of the earth - A spherical harmonic approach

    NASA Technical Reports Server (NTRS)

    Rubincam, D. P.

    1979-01-01

    A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic expansion agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the crust and mantle of -2.77 x 10 to the 29th ergs, an order of magnitude below McKenzie's (1966) estimate. McKenzie's result stems from mathematical error. Our figure is almost identical with Kaula's (1963) estimate of the minimum shear strain energy in the mantle, a not unexpected result on the basis of the virial theorem. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the 20th P is found by assuming that the total geothermal flux is due to viscous dissipation of energy. This number is almost six orders of magnitude below MacDonald's (1966) estimate of the viscosity and removes his objection to convection. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at 1% efficiency, then the viscosity is 10 to the 22nd P, a number preferred by Cathles (1975) and Peltier and Andrew (1976) as the viscosity of the mantle.

  17. Onshore wind energy potential over Iberia: present and future projections

    NASA Astrophysics Data System (ADS)

    Rochinha, Carlos A.; Santos, João A.; Liberato, Margarida L. R.; Pinto, Joaquim G.

    2014-05-01

    Onshore grid-connected wind power generation has been explored for more than three decades in the Iberian Peninsula. Further, increasing attention has been devoted to renewable energy sources in a climate change context. While advantages of wind energy are widely recognized, its distribution is not spatially homogeneous and not uniform throughout the year. Hence, understanding these spatial-temporal distributions is critical in power system planning. The present study aims at assessing the potential power output estimated from 10 m wind components simulated by a regional climate model (CCLM), driven by ERA40 reanalysis. Datasets are available on a grid with a high spatial resolution (approximately 20 km) and over a 40-yr period (1961-2000). Furthermore, several target sites, located in areas with high installed wind generation capacity, are selected for local-to-regional scale assessments. The results show that potential wind power is higher over northern Iberia, mostly in Cantabria and Galicia, while Andalucía and Cataluña record the lowest values. With respect to the intra-annual variability, summer is by far the season with the lowest potential energy outputs. Furthermore, the inter-annual variability reveals an overall downward long-term trend over the 40-yr period, particularly in the winter time series. A CCLM transient experiment, forced by the SRES A1B emission scenario, is also discussed for a future period (2041-2070), after a model validation/calibration process (bias corrections). Significant changes in the wind power potential are projected for the future throughout Iberia, but their magnitude largely depends on the locations. This work was partially supported by FEDER (Fundo Europeu de Desenvolvimento Regional) funds through the COMPETE (Programa Operacional Factores de Competitividade) and by national funds through FCT (Fundação para a Ciência e a Tecnologia, Portugal) under project STORMEx FCOMP-01-0124-FEDER- 019524 (PTDC/AAC-CLI/121339/2010).

  18. Experimental Determination of the HPGe Spectrometer Efficiency Calibration Curves for Various Sample Geometry for Gamma Energy from 50 keV to 2000 keV

    SciTech Connect

    Saat, Ahmad; Hamzah, Zaini; Yusop, Mohammad Fariz; Zainal, Muhd Amiruddin

    2010-07-07

    Detection efficiency of a gamma-ray spectrometry system is dependent upon among others, energy, sample and detector geometry, volume and density of the samples. In the present study the efficiency calibration curves of newly acquired (August 2008) HPGe gamma-ray spectrometry system was carried out for four sample container geometries, namely Marinelli beaker, disc, cylindrical beaker and vial, normally used for activity determination of gamma-ray from environmental samples. Calibration standards were prepared by using known amount of analytical grade uranium trioxide ore, homogenized in plain flour into the respective containers. The ore produces gamma-rays of energy ranging from 53 keV to 1001 keV. Analytical grade potassium chloride were prepared to determine detection efficiency of 1460 keV gamma-ray emitted by potassium isotope K-40. Plots of detection efficiency against gamma-ray energy for the four sample geometries were found to fit smoothly to a general form of {epsilon} = A{Epsilon}{sup a}+B{Epsilon}{sup b}, where {epsilon} is efficiency, {Epsilon} is energy in keV, A, B, a and b are constants that are dependent on the sample geometries. All calibration curves showed the presence of a ''knee'' at about 180 keV. Comparison between the four geometries showed that the efficiency of Marinelli beaker is higher than cylindrical beaker and vial, while cylindrical disk showed the lowest.

  19. Potential for energy conservation in the cement industry

    SciTech Connect

    Garrett-Price, B.A.

    1985-02-01

    This report assesses the potential for energy conservation in the cement industry. Energy consumption per ton of cement decreased 20% between 1972 and 1982. During this same period, the cement industry became heavily dependent on coal and coke as its primary fuel source. Although the energy consumed per ton of cement has declined markedly in the past ten years, the industry still uses more than three and a half times the fuel that is theoretically required to produce a ton of clinker. Improving kiln thermal efficiency offers the greatest opportunity for saving fuel. Improving the efficiency of finish grinding offers the greatest potential for reducing electricity use. Technologies are currently available to the cement industry to reduce its average fuel consumption per ton by product by as much as 40% and its electricity consumption per ton by about 10%. The major impediment to adopting these technologies is the cement industry's lack of capital as a result of low or no profits in recent years.

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

    SciTech Connect

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

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C{sub 2}H{sub 4}O) 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.

  1. Nuclear binding energy and symmetry energy of nuclear matter with modern nucleon-nucleon potentials

    SciTech Connect

    Hassaneen, Kh.S.A.; Abo-Elsebaa, H.M.; Sultan, E.A.; Mansour, H.M.M.

    2011-03-15

    Research Highlights: > The nuclear matter is studied within the Brueckner-Hartree-Fock (BHF) approach employing the most recent accurate nucleon-nucleon potentials. > The results come out by approximating the single particle self-consistent potential with a parabolic form. > We discuss the current status of the Coester line, i.e., density and energy of the various saturation points being strongly linearly correlated. > The nuclear symmetry energy is calculated as the difference between the binding energy of pure neutron matter and that of symmetric nuclear matter. - Abstract: The binding energy of nuclear matter at zero temperature in the Brueckner-Hartree-Fock approximation with modern nucleon-nucleon potentials is studied. Both the standard and continuous choices of single particle energies are used. These modern nucleon-nucleon potentials fit the deuteron properties and are phase shifts equivalent. Comparison with other calculations is made. In addition we present results for the symmetry energy obtained with different potentials, which is of great importance in astrophysical calculation.

  2. Theoretical studies of potential energy surfaces and computational methods.

    SciTech Connect

    Shepard, R.

    2006-01-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces (PES) involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. Most of our work focuses on general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of molecular geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  3. Potential environmental effects of energy conservation measures in northwest industries

    SciTech Connect

    Baechler, M C; Gygi, K F; Hendrickson, P L

    1992-01-01

    The Bonneville Power Administration (Bonneville) has identified 101 plants in the Pacific Northwest that account for 80% of the region's industrial electricity consumption. These plants offer a precise target for a conservation program. PNL determined that most of these 101 plants were represented by 11 major industries. We then reviewed 36 major conservation technologies used in these 11 industrial settings to determine their potential environmental impacts. Energy efficiency technologies designed for industrial use may result in direct or indirect environmental impacts. Effects may result from the production of the conservation measure technology, changes in the working environment due to different energy and material requirements, or changes to waste streams. Industry type, work-place conditions, worker training, and environmental conditions inside and outside the plant are all key variables that may affect environmental outcomes. To address these issues this report has three objectives: Describe potential conservation measures that Bonneville may employ in industrial programs and discuss potential primary impacts. Characterize industrial systems and processes where the measure may be employed and describe general environmental issues associated with each industry type. Review environmental permitting, licensing, and other regulatory actions required for industries and summarize the type of information available from these sources for further analysis.

  4. Theoretical studies of potential energy surfaces and computational methods

    SciTech Connect

    Shepard, R.

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  5. Potential impacts of nanotechnology on energy transmission applications and needs.

    SciTech Connect

    Elcock, D.; Environmental Science Division

    2007-11-30

    The application of nanotechnologies to energy transmission has the potential to significantly impact both the deployed transmission technologies and the need for additional development. This could be a factor in assessing environmental impacts of right-of-way (ROW) development and use. For example, some nanotechnology applications may produce materials (e.g., cables) that are much stronger per unit volume than existing materials, enabling reduced footprints for construction and maintenance of electricity transmission lines. Other applications, such as more efficient lighting, lighter-weight materials for vehicle construction, and smaller batteries having greater storage capacities may reduce the need for long-distance transport of energy, and possibly reduce the need for extensive future ROW development and many attendant environmental impacts. This report introduces the field of nanotechnology, describes some of the ways in which processes and products developed with or incorporating nanomaterials differ from traditional processes and products, and identifies some examples of how nanotechnology may be used to reduce potential ROW impacts. Potential environmental, safety, and health impacts are also discussed.

  6. The Potential for Energy Efficiency and Renewable Energy in North Carolina

    SciTech Connect

    Hadley, SW

    2003-08-06

    As many states have restructured their electric power industry, they have established a ''systems benefit charge'' to help fund those activities that will no longer be funded by utilities in the new structure. Examples include weatherization of low-income housing, efficiency programs, and renewable energy development. Varying amounts have been collected and allocated depending on state needs and abilities. One question that arises is what are the potential results of funding the different types of programs. What is the potential for energy efficiency or for renewable power, and what would be accomplished given the amount of funding that the system benefit charge may provide? The purpose of this project is to provide an initial estimate of the potential for energy efficiency and renewable energy in North Carolina. This potential could be funded by a public benefits fund resulting from a green power program being considered in the state. It concentrates on electric energy savings and production. Savings in buildings can include improvements to space conditioning as well as improvements to lighting or other appliances. Distributed power potential, through use of combined heat and power and renewables such as photovoltaic, wind, and biomass were examined. The goal is to provide information to decision makers who are developing a green power program in North Carolina. It will not be a complete and detailed study of all efficiency potentials but is more of a scoping exercise to determine the relative impacts and begin the process for a more definitive study at a later date. Statewide energy savings potential cannot be directly measured but must be calculated. First, the word ''potential'' means that the savings have not occurred yet. Second, the savings are often only indirectly measured by estimating what energy use there would have been without the changes in technology or behavior. Calculations through sampling and statistical analysis or by simulation are a necessary

  7. Curves and Their Properties.

    ERIC Educational Resources Information Center

    Yates, Robert C.

    This volume, a reprinting of a classic first published in 1952, presents detailed discussions of 26 curves or families of curves, and 17 analytic systems of curves. For each curve the author provides a historical note, a sketch or sketches, a description of the curve, a discussion of pertinent facts, and a bibliography. Depending upon the curve,…

  8. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Schaefer, Bastian; Ghasemi, S. Alireza; Roy, Shantanu; Goedecker, Stefan; Goedecker Group Team

    Optimizations of atomic positions belong to the most frequently performed tasks in electronic structure calculations. Many simulations like global minimum searches or the identification of chemical reaction pathways can require the computation of hundreds or thousands of minimizations or saddle points. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. In this talk a recently published technique that allows to obtain significant curvature information of noisy potential energy surfaces is presented. This technique was used to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. With the help of benchmarks both the minimizer and the saddle finding approach were demonstrated to be superior to comparable existing methods.

  9. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    SciTech Connect

    Schaefer, Bastian; Goedecker, Stefan; Alireza Ghasemi, S.; Roy, Shantanu

    2015-01-21

    Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

  10. Calorific evaluation and energy potential of grape pomace

    NASA Astrophysics Data System (ADS)

    Burg, Patrik; Ludín, David; Rutkowski, Kazimierz; Krakowiak-Bal, Anna; Trávníček, Petr; Zemánek, Pavel; Turan, Jan; Višacki, Vladimir

    2016-04-01

    This article deals with energetic evaluation and potential of pomace - a waste product originating during production of grape wine. Calorimetric analysis of 19 grapevine varieties was performed in 2013 and 2014. The aim was to specify their combustible limit and the gross calorific value. The evaluations were performed on pristine pomace, pomace without seeds, and only on seeds themselves. The results obtained imply that pomace is an interesting energetic resource with a gross calorific value of 16.07-18.97 MJ kg-1. Lower calorific values were detected in pomace after seed separation ie 14.60-17.75 MJ kg-1; on the contrary, seeds alone had the highest calorific values of 19.78-21.13 MJ kg-1. It can be assumed from the results of energetic evaluation of pomace in Czech Republic conditions that, by purposeful and efficient usage of pomace, 6.4 GWh of electric energy and 28 GWh of thermal energy can be generated.

  11. Domestic refrigeration appliances in Poland: Potential for improving energy efficiency

    SciTech Connect

    Meyers, S.; Schipper, L.; Lebot, B.

    1993-08-01

    This report is based on information collected from the main Polish manufacturer of refrigeration appliances. We describe their production facilities, and show that the energy consumption of their models for domestic sale is substantially higher than the average for similar models made in W. Europe. Lack of data and uncertainty about future production costs in Poland limits our evaluation of the cost-effective potential to increase energy efficiency, but it appears likely that considerable improvement would be economic from a societal perspective. Many design options are likely to have a simple payback of less than five years. We found that the production facilities are in need of substantial modernization in order to produce higher quality and more efficient appliances. We discuss policy options that could help to build a market for more efficient appliances in Poland and thereby encourage investment to produce such equipment.

  12. Stabilized quasi-Newton optimization of noisy potential energy surfaces.

    PubMed

    Schaefer, Bastian; Alireza Ghasemi, S; Roy, Shantanu; Goedecker, Stefan

    2015-01-21

    Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

  13. Potential for energy savings in old and new auto engines

    NASA Astrophysics Data System (ADS)

    Reitz, John R.

    1985-11-01

    This paper disucsses the potential for energy savings in the transportation sector through the use of both improved and entirely new automotive engines. Although spark-ignition and diesel internal combustion engines will remain the dominant choices for passenger-car use throughout the rest of this century, improved versions of these engines (lean-burn, low-friction spark-ignition and adiabatic, low-friction diesel engines) could, in the long term, provide a 20-30 percent improvement in fuel economy over what is currently available. The use of new materials, and modifications to both vehicle structure and vehicle transmissions may yield further improvements. Over a longer time frame, the introduction of the high-temperature gas-turbine engine and the use of new synfuels may provide further opportunities for energy conservation.

  14. A highly accurate ab initio potential energy surface for methane

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

    A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of 12CH4 reproduced with a root-mean-square error of 0.70 cm-1. The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

  15. A highly accurate ab initio potential energy surface for methane.

    PubMed

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

    2016-09-14

    A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement. PMID:27634258

  16. A highly accurate ab initio potential energy surface for methane.

    PubMed

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

    2016-09-14

    A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

  17. Potential energy surfaces and reaction dynamics of polyatomic molecules

    SciTech Connect

    Chang, Yan-Tyng.

    1991-11-01

    A simple empirical valence bond (EVB) model approach is suggested for constructing global potential energy surfaces for reactions of polyatomic molecular systems. This approach produces smooth and continuous potential surfaces which can be directly utilized in a dynamical study. Two types of reactions are of special interest, the unimolecular dissociation and the unimolecular isomerization. For the first type, the molecular dissociation dynamics of formaldehyde on the ground electronic surface is investigated through classical trajectory calculations on EVB surfaces. The product state distributions and vector correlations obtained from this study suggest very similar behaviors seen in the experiments. The intramolecular hydrogen atom transfer in the formic acid dimer is an example of the isomerization reaction. High level ab initio quantum chemistry calculations are performed to obtain optimized equilibrium and transition state dimer geometries and also the harmonic frequencies.

  18. Assessing geothermal energy potential in upstate New York. Final report

    SciTech Connect

    Hodge, D.S.

    1996-08-01

    The potential of geothermal energy for future electric power generation in New York State is evaluated using estimates of temperatures of geothermal reservoir rocks. Bottom hole temperatures from over 2000 oil and gas wells in the region were integrated into subsurface maps of the temperatures for specific geothermal reservoirs. The Theresa/Potsdam formation provides the best potential for extraction of high volumes of geothermal fluids. The evaluation of the Theresa/Potsdam geothermal reservoir in upstate New York suggests that an area 30 miles east of Elmira, New York has the highest temperatures in the reservoir rock. The Theresa/Potsdam reservoir rock should have temperatures about 136 {degrees}C and may have as much as 450 feet of porosity in excess of 8%. Estimates of the volumes of geothermal fluids that can be extracted are provided and environmental considerations for production from a geothermal well is discussed.

  19. Terahertz absorption spectra and potential energy distribution of liquid crystals.

    PubMed

    Chen, Zezhang; Jiang, Yurong; Jiang, Lulu; Ma, Heng

    2016-01-15

    In this work, the terahertz (THz) absorption spectra of a set of nematic liquid crystals were studied using the density functional theories (DFT). An accurate assignment of the vibrational modes corresponding to absorption frequencies were performed using potential energy distribution (PED) in a frequency range of 0-3 THz. The impacts of different core structures on THz absorption spectra were discussed. The results indicate that scope of application must be considered in the LC-based THz device designing. This proposed work may give a useful suggestion on the design of novel liquid crystal material in THz wave. PMID:26476072

  20. Steam systems in industry: Energy use and energy efficiency improvement potentials

    SciTech Connect

    Einstein, Dan; Worrell, Ernst; Khrushch, Marta

    2001-07-22

    Steam systems are a part of almost every major industrial process today. Thirty-seven percent of the fossil fuel burned in US industry is burned to produce steam. In this paper we will establish baseline energy consumption for steam systems. Based on a detailed analysis of boiler energy use we estimate current energy use in boilers in U.S. industry at 6.1 Quads (6.4 EJ), emitting almost 66 MtC in CO{sub 2} emissions. We will discuss fuels used and boiler size distribution. We also describe potential savings measures, and estimate the economic energy savings potential in U.S. industry (i.e. having payback period of 3 years or less). We estimate the nationwide economic potential, based on the evaluation of 16 individual measures in steam generation and distribution. The analysis excludes the efficient use of steam and increased heat recovery. Based on the analysis we estimate the economic potential at 18-20% of total boiler energy use, resulting in energy savings approximately 1120-1190 TBtu ( 1180-1260 PJ). This results in a reduction of CO{sub 2} emissions equivalent to 12-13 MtC.

  1. Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.

    PubMed

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos

    2012-12-21

    Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.

  2. An instrument for fast acquisition of fluorescence decay curves at picosecond resolution designed for ``double kinetics'' experiments: Application to fluorescence resonance excitation energy transfer study of protein folding

    NASA Astrophysics Data System (ADS)

    Ishay, Eldad Ben; Hazan, Gershon; Rahamim, Gil; Amir, Dan; Haas, Elisha

    2012-08-01

    The information obtained by studying fluorescence decay of labeled biopolymers is a major resource for understanding the dynamics of their conformations and interactions. The lifetime of the excited states of probes attached to macromolecules is in the nanosecond time regime, and hence, a series of snapshot decay curves of such probes might - in principle - yield details of fast changes of ensembles of labeled molecules down to sub-microsecond time resolution. Hence, a major current challenge is the development of instruments for the low noise detection of fluorescence decay curves within the shortest possible time intervals. Here, we report the development of an instrument, picosecond double kinetics apparatus, that enables recording of multiple fluorescence decay curves with picosecond excitation pulses over wide spectral range during microsecond data collection for each curve. The design is based on recording and averaging multiphoton pulses of fluorescence decay using a fast 13 GHz oscilloscope during microsecond time intervals at selected time points over the course of a chemical reaction or conformational transition. We tested this instrument in a double kinetics experiment using reference probes (N-acetyl-tryptophanamide). Very low stochastic noise level was attained, and reliable multi-parameter analysis such as derivation of distance distributions from time resolved FRET (fluorescence resonance excitation energy transfer) measurements was achieved. The advantage of the pulse recording and averaging approach used here relative to double kinetics methods based on the established time correlated single photon counting method, is that in the pulse recording approach, averaging of substantially fewer kinetic experiments is sufficient for obtaining the data. This results in a major reduction in the consumption of labeled samples, which in many cases, enables the performance of important experiments that were not previously feasible.

  3. Energy conservation potential of the US Department of Energy interim commercial building standards

    SciTech Connect

    Hadley, D.L.; Halverson, M.A.

    1993-12-01

    This report describes a project conducted to demonstrate the whole-building energy conservation potential achievable from full implementation of the US Department of Energy (DOE) Interim Energy Conservation Performance Standards for New Commercial and Multi-Family High Rise Residential Buildings. DOE`s development and implementation of energy performance standards for commercial buildings were established by the Energy Conservation Standards for New Buildings Act of 1976, as amended, Public Law (PL) 94-385, 42 USC 6831 et seq., hereinafter referred to as the Act. In accordance with the Act, DOE was to establish performance standards for both federal and private sector buildings ``to achieve the maximum practicable improvements in energy efficiency and use of non-depletable resources for all new buildings``.

  4. Methods for finding transition states on reduced potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Burger, Steven K.; Ayers, Paul W.

    2010-06-01

    Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

  5. An Ab Initio Based Potential Energy Surface for Water

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

    We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

  6. Computer simulations of glasses: the potential energy landscape

    NASA Astrophysics Data System (ADS)

    Raza, Zamaan; Alling, Björn; Abrikosov, Igor A.

    2015-07-01

    We review the current state of research on glasses, discussing the theoretical background and computational models employed to describe them. This article focuses on the use of the potential energy landscape (PEL) paradigm to account for the phenomenology of glassy systems, and the way in which it can be applied in simulations and the interpretation of their results. This article provides a broad overview of the rich phenomenology of glasses, followed by a summary of the theoretical frameworks developed to describe this phenomonology. We discuss the background of the PEL in detail, the onerous task of how to generate computer models of glasses, various methods of analysing numerical simulations, and the literature on the most commonly used model systems. Finally, we tackle the problem of how to distinguish a good glass former from a good crystal former from an analysis of the PEL. In summarising the state of the potential energy landscape picture, we develop the foundations for new theoretical methods that allow the ab initio prediction of the glass-forming ability of new materials by analysis of the PEL.

  7. Microscopically derived potential energy surfaces from mostly structural considerations

    NASA Astrophysics Data System (ADS)

    Ermamatov, M. J.; Hess, Peter O.

    2016-08-01

    A simple procedure to estimate the quadrupole Potential-Energy-Surface (PES) is presented, using mainly structural information, namely the content of the shell model space and the Pauli exclusion principle. Further microscopic properties are implicitly contained through the use of results from the Möller and Nix tables or experimental information. A mapping to the geometric potential is performed yielding the PES. The General Collective Model is used in order to obtain an estimate on the spectrum and quadrupole transitions, adjusting only the mass parameter. First, we test the conjecture on known nuclei, deriving the PES and compare them to known data. We will see that the PES approximates very well the structure expected. Having acquired a certain confidence, we predict the PES of several chain of isotopes of heavy and super-heavy nuclei and at the end we investigate the structure of nuclei in the supposed island of stability. One of the main points to show is that simple assumptions can provide already important information on the structure of nuclei outside known regions and that spectra and electromagnetic transitions can be estimated without using involved calculations and assumptions. The procedure does not allow to calculate binding energies. The method presented can be viewed as a starting point for further improvements.

  8. Potential contribution of wind energy to climate change mitigation

    NASA Astrophysics Data System (ADS)

    Barthelmie, R. J.; Pryor, S. C.

    2014-08-01

    It is still possible to limit greenhouse gas emissions to avoid the 2 °C warming threshold for dangerous climate change. Here we explore the potential role of expanded wind energy deployment in climate change mitigation efforts. At present, most turbines are located in extra-tropical Asia, Europe and North America, where climate projections indicate continuity of the abundant wind resource during this century. Scenarios from international agencies indicate that this virtually carbon-free source could supply 10-31% of electricity worldwide by 2050 (refs , ). Using these projections within Intergovernmental Panel on Climate Change Representative Concentration Pathway (RCP) climate forcing scenarios, we show that dependent on the precise RCP followed, pursuing a moderate wind energy deployment plan by 2050 delays crossing the 2 °C warming threshold by 1-6 years. Using more aggressive wind turbine deployment strategies delays 2 °C warming by 3-10 years, or in the case of RCP4.5 avoids passing this threshold altogether. To maximize these climate benefits, deployment of non-fossil electricity generation must be coupled with reduced energy use.

  9. Transition Metal Oxide Alloys as Potential Solar Energy Conversion Materials

    SciTech Connect

    Toroker, Maytal; Carter, Emily A.

    2013-02-21

    First-row transition metal oxides (TMOs) are inexpensive potentia alternative materials for solar energy conversion devices. However, some TMOs, such as manganese(II) oxide, have band gaps that are too large for efficiently absorbing solar energy. Other TMOs, such as iron(II) oxide, have conduction and valence band edges with the same orbital character that may lead to unfavorably high electron–hole recombination rates. Another limitation of iron(II) oxide is that the calculated valence band edge is not positioned well for oxidizing water. We predict that key properties, including band gaps, band edge positions, and possibly electron–hole recombination rates, may be improved by alloying TMOs that have different band alignments. A new metric, the band gap center offset, is introduced for simple screening of potential parent materials. The concept is illustrated by calculating the electronic structure of binary oxide alloys that contain manganese, nickel, iron, zinc, and/or magnesium, within density functional theory (DFT)+U and hybrid DFT theories. We conclude that alloys of iron(II) oxide are worth evaluating further as solar energy conversion materials.

  10. Gravitational potential energy of the earth: A spherical harmonic approach

    NASA Technical Reports Server (NTRS)

    Rubincam, D. P.

    1977-01-01

    A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic equation agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the mantle and crust of -2.77 x 10 to the twenty-ninth power ergs, an order of magnitude. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the twentieth power poises is found by assuming the total geothermal flux is due to viscous dissipation. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at one per cent efficiency, then the viscosity is ten to the twenty second power poises, a number preferred by some as the viscosity of the mantle.

  11. Molecular spinless energies of the modified Rosen-Morse potential energy model in higher spatial dimensions

    NASA Astrophysics Data System (ADS)

    Jia, Chun-Sheng; Dai, Jian-Wei; Zhang, Lie-Hui; Liu, Jian-Yi; Zhang, Guang-Dong

    2015-01-01

    We solve the Klein-Gordon equation with the modified Rosen-Morse potential energy model in D spatial dimensions. The bound state energy equation has been obtained by using the supersymmetric WKB approximation approach. We find that the inter-dimensional degeneracy symmetry exists for the molecular system represented by the modified Rosen-Morse potential. For fixed vibrational and rotational quantum numbers, the relativistic energies for the 61Πu state of the 7Li2 molecule and the X3Π state of the SiC radical increase as D increases. We observe that the behavior of the relativistic vibrational energies in higher dimensions remains similar to that of the three-dimensional system.

  12. Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process.

    PubMed

    Shang, Cheng; Liu, Zhi-Pan

    2012-07-10

    To predict the chemical activity of new matter is an ultimate goal in chemistry. The identification of reaction pathways using modern quantum mechanics calculations, however, often requires a high demand in computational power and good chemical intuition on the reaction. Here, a new reaction path searching method is developed by combining our recently developed transition state (TS) location method, namely, the constrained Broyden dimer method, with a basin-filling method via bias potentials, which allows the system to walk out from the energy traps at a given reaction direction. In the new method, the reaction path searching starts from an initial state without the need for preguessing the TS-like or final state structure and can proceed iteratively to the final state by locating all related TSs and intermediates. In each elementary reaction step, a reaction direction, such as a bond breaking, needs to be specified, the information of which is refined and preserved as a normal mode through biased dimer rotation. The method is tested successfully on the Baker reaction system (50 elementary reactions) with good efficiency and stability and is also applied to the potential energy surface exploration of multistep reaction processes in the gas phase and on the surface. The new method can be applied for the computational screening of new catalytic materials with a minimum requirement of chemical intuition.

  13. Quantum chemical study on the structure and the analytic potential energy function of PS2 (X2A1)

    NASA Astrophysics Data System (ADS)

    Zhao, Jun; Zeng, Hui

    2015-04-01

    The equilibrium geometry of the ground electronic state of PS2 are calculated using B3LYP, B3P86, CCSD(T), and QCISD(T) methods with 6-311G** and cc-pVTZ basis sets. Compared with the experimental values and other available theoretical results, B3P86/cc-pVTZ method can give best energy calculations for PS2 molecule. Based on the principle of atomic and molecular reaction statics, the possible electronic states and their reasonable dissociation limits of PS2 molecule are determined. Then the contour potential lines of PS2 molecule is first derived in many-body expansion method form. The potential curves correctly reproduce the configurations and the dissociation energy for the PS2 molecule.

  14. Examining fine potential energy effects in high-energy fission dynamics

    NASA Astrophysics Data System (ADS)

    Mazurek, K.; Schmitt, C.; Nadtochy, P. N.; Kmiecik, M.; Maj, A.; Wasiak, P.; Wieleczko, J. P.

    2013-11-01

    The potential energy surface plays a decisive role in nuclear fission. Together with inertia and viscosity, it influences the trajectory of the system, and the properties of the fission fragments result from the puzzling interplay between static and dynamical effects. A careful study on the influence of the parametrization of the potential energy landscape in heavy-ion-induced fission is performed. Dynamical calculations are done within the stochastic Langevin approach in a three-dimensional deformation space. Various prescriptions of the potential energy surface are considered, probing two different Liquid Drop models and the deformation dependence of the Wigner/congruence energy. A wide set of observables, including cross sections, particle multiplicities, and integral, as well as isotopic and isobaric, distributions of fission and evaporation products, is analyzed. Nuclei close to the Businaro-Gallone point are confirmed to be well suited for investigating the Liquid Drop parametrization, while the influence of the deformation-dependent Wigner/congruence energy is difficult to demonstrate unambiguously in fission at high excitation energies.

  15. The molecular potential energy surface and vibrational energy levels of methyl fluoride. Part II.

    PubMed

    Manson, Steven A; Law, Mark M; Atkinson, Ian A; Thomson, Grant A

    2006-06-28

    New analytical bending and stretching, ground electronic state, potential energy surfaces for CH(3)F are reported. The surfaces are expressed in bond-length, bond-angle internal coordinates. The four-dimensional stretching surface is an accurate, least squares fit to over 2000 symmetrically unique ab initio points calculated at the CCSD(T) level. Similarly, the five-dimensional bending surface is a fit to over 1200 symmetrically unique ab initio points. This is an important first stage towards a full nine-dimensional potential energy surface for the prototype CH(3)F molecule. Using these surfaces, highly excited stretching and (separately) bending vibrational energy levels of CH(3)F are calculated variationally using a finite basis representation method. The method uses the exact vibrational kinetic energy operator derived for XY(3)Z systems by Manson and Law (preceding paper, Part I, Phys. Chem. Chem. Phys., 2006, 8, DOI: 10.1039/b603106d). We use the full C(3v) symmetry and the computer codes are designed to use an arbitrary potential energy function. Ultimately, these results will be used to design a compact basis for fully coupled stretch-bend calculations of the vibrational energy levels of the CH(3)F system.

  16. Caloric curve of star clusters.

    PubMed

    Casetti, Lapo; Nardini, Cesare

    2012-06-01

    Self-gravitating systems, such as globular clusters or elliptical galaxies, are the prototypes of many-body systems with long-range interactions, and should be the natural arena in which to test theoretical predictions on the statistical behavior of long-range-interacting systems. Systems of classical self-gravitating particles can be studied with the standard tools of equilibrium statistical mechanics, provided the potential is regularized at small length scales and the system is confined in a box. The confinement condition looks rather unphysical in general, so that it is natural to ask whether what we learn with these studies is relevant to real self-gravitating systems. In order to provide an answer to this question, we consider a basic, simple, yet effective model of globular clusters: the King model. This model describes a self-consistently confined system, without the need of any external box, but the stationary state is a nonthermal one. In particular, we consider the King model with a short-distance cutoff on the interactions, and we discuss how such a cutoff affects the caloric curve, i.e., the relation between temperature and energy. We find that the cutoff stabilizes a low-energy phase, which is absent in the King model without cutoff; the caloric curve of the model with cutoff turns out to be very similar to that of previously studied confined and regularized models, but for the absence of a high-energy gaslike phase. We briefly discuss the possible phenomenological as well as theoretical implications of these results. PMID:23005049

  17. Caloric curve of star clusters.

    PubMed

    Casetti, Lapo; Nardini, Cesare

    2012-06-01

    Self-gravitating systems, such as globular clusters or elliptical galaxies, are the prototypes of many-body systems with long-range interactions, and should be the natural arena in which to test theoretical predictions on the statistical behavior of long-range-interacting systems. Systems of classical self-gravitating particles can be studied with the standard tools of equilibrium statistical mechanics, provided the potential is regularized at small length scales and the system is confined in a box. The confinement condition looks rather unphysical in general, so that it is natural to ask whether what we learn with these studies is relevant to real self-gravitating systems. In order to provide an answer to this question, we consider a basic, simple, yet effective model of globular clusters: the King model. This model describes a self-consistently confined system, without the need of any external box, but the stationary state is a nonthermal one. In particular, we consider the King model with a short-distance cutoff on the interactions, and we discuss how such a cutoff affects the caloric curve, i.e., the relation between temperature and energy. We find that the cutoff stabilizes a low-energy phase, which is absent in the King model without cutoff; the caloric curve of the model with cutoff turns out to be very similar to that of previously studied confined and regularized models, but for the absence of a high-energy gaslike phase. We briefly discuss the possible phenomenological as well as theoretical implications of these results.

  18. The Potential for Renewable Energy Development to Benefit Restoration of the Salton Sea. Analysis of Technical and Market Potential

    SciTech Connect

    Gagne, Douglas; Haase, Scott; Oakleaf, Brett; Hurlbut, David; Akar, Sertac; Wall, Anna; Turchi, Craig; Pienkos, Philip; Melius, Jennifer; Melaina, Marc

    2015-11-01

    This report summarizes the potential for renewable energy development in the Salton Sea region, as well as the potential for revenues from this development to contribute financially to Salton Sea restoration costs. It considers solar, geothermal, biofuels or nutraceutical production from algae pond cultivation, desalination using renewable energy, and mineral recovery from geothermal fluids.


  19. Bandwidth Study on Energy Use and Potential Energy Saving Opportunities in U.S. Iron and Steel Manufacturing

    SciTech Connect

    Keith Jamison, Caroline Kramer, Sabine Brueske, 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. iron and steel manufacturing. The study relies on multiple sources to estimate the energy used in six individual process areas and select subareas, representing 82% of sector-wide energy consumption. Energy savings opportunities for individual processes and subareas are based on technologies currently in use or under development; the potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

  20. Bandwidth Study on Energy Use and Potential Energy Saving Opportunities in U.S. Pulp and Paper Manufacturing

    SciTech Connect

    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. pulp and paper manufacturing. The study relies on multiple sources to estimate the energy used in six individual process areas, representing 52% of sector-wide energy consumption. Energy savings opportunities for individual processes are based on technologies currently in use or under development; the potential savings are then extrapolated to estimate sector-wide energy savings opportunity

  1. Energy strategy and mitigation potential in energy sector of the Russian federation

    SciTech Connect

    Yakovlev, A.F.; Petrov, V.N.; Chupyatov, V.P.

    1996-12-31

    This paper describes the mitigation potential in the Russian energy sector and presents CO{sub 2} - emission scenarios. Based on the Russian energy strategy, energy conservation potential has been estimated and three groups of energy conservation measures have been pointed out. Taking into account the economic development scenarios and the scenarios of energy consumption and energy conservation, future CO{sub 2} emission scenarios for 2000 and 2010 have been prepared. Some important characteristics of these scenarios have been presented and discussed. For the period 2000-2010 annual growth rates for CO{sub 2} emission in the Russian energy sector will not exceed 0.9-1.3 %, and emission levels in 2000 make up - 75-78 %, and in 2010 - 81-88 % of the 1990 level. For the probable scenario the CO{sub 2} emission reducing will make up about 6% and 25% (for the optimistic scenario about 16% and 31%) of CO{sub 2} emission for reference scenario in 2000 and 2010 respectively. Additional CO{sub 2} emission reducing (3-5% of domestic CO{sub 2} emission) will result from increasing share of natural gas consumption.

  2. Potential alternative energy technologies on the Outer Continental Shelf.

    SciTech Connect

    Elcock, D.; Environmental Assessment

    2007-04-20

    This technical memorandum (TM) describes the technology requirements for three alternative energy technologies for which pilot and/or commercial projects on the U.S. Outer Continental Shelf (OCS) are likely to be proposed within the next five to seven years. For each of the alternative technologies--wind, wave, and ocean current--the TM first presents an overview. After each technology-specific overview, it describes the technology requirements for four development phases: site monitoring and testing, construction, operation, and decommissioning. For each phase, the report covers the following topics (where data are available): facility description, electricity generated, ocean area (surface and bottom) occupied, resource requirements, emissions and noise sources, hazardous materials stored or used, transportation requirements, and accident potential. Where appropriate, the TM distinguishes between pilot-scale (or demonstration-scale) facilities and commercial-scale facilities.

  3. Improved DFT Potential Energy Surfaces via Improved Densities.

    PubMed

    Kim, Min-Cheol; Park, Hansol; Son, Suyeon; Sim, Eunji; Burke, Kieron

    2015-10-01

    Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecules. We show that this works for both neutral and charged molecules. We explain why and explore more difficult cases, for example, CH(+), where density-corrected DFT results are even better than sophisticated methods like CCSD. We give a simple criterion for when DC-DFT should be more accurate than self-consistent DFT that can be applied for most cases. PMID:26722874

  4. Chemisorbed-molecule potential energy surfaces and DIET processes

    NASA Astrophysics Data System (ADS)

    Jennison, D. R.; Stechel, E. B.; Burns, A. R.; Li, Y. S.

    1995-06-01

    We report the use of the local-density approximation, with and without gradient corrections, for the calculation of ground-state potential energy surfaces (PESs) for chemisorbed molecules. We focus on chemisorbed NO and ammonia on Pd(1 1 1) and compare our results with the latest experimental information. We then turn to two aspects of excited-state PESs. First, we compare first-principles calculations of the forces on an ammonia ion as a function of distance from the surface. We find that the image-charge model fails significantly at distances which are the most relevant for dynamics, closer than ˜3 Å, and discuss reasons for the failure. We then summarize a purely electronic adiabatic model of the moleuule-surface bond and use empirical parameters to estimate hot carrier-produced excited states of chemisorbed NO. We find multiple PESs and a novel interpretation of the π ∗ resonance, seen in inverse photoemission.

  5. Stimulating investment in energy materials and technologies to combat climate change: an overview of learning curve analysis and niche market support.

    PubMed

    Foxon, Timothy J

    2010-07-28

    This paper addresses the probable levels of investment needed in new technologies for energy conversion and storage that are essential to address climate change, drawing on past evidence on the rate of cost improvements in energy technologies. A range of energy materials and technologies with lower carbon emissions over their life cycle are being developed, including fuel cells (FCs), hydrogen storage, batteries, supercapacitors, solar energy and nuclear power, and it is probable that most, if not all, of these technologies will be needed to mitigate climate change. High rates of innovation and deployment will be needed to meet targets such as the UK's goal of reducing its greenhouse gas emissions by 80 per cent by 2050, which will require significant levels of investment. Learning curves observed for reductions in unit costs of energy technologies, such as photovoltaics and FCs, can provide evidence on the probable future levels of investment needed. The paper concludes by making recommendations for policy measures to promote such investment from both the public and private sectors. PMID:20566519

  6. Wind and Solar Energy Potential Assessment for Development of Renewables Energies Applications in Bucaramanga, Colombia

    NASA Astrophysics Data System (ADS)

    Ordóñez, G.; Osma, G.; Vergara, P.; Rey, J.

    2014-06-01

    Currently, the trend of micro-grids and small-scale renewable generation systems implementation in urban environments requires to have historical and detailed information about the energy potential resource in site. In Colombia, this information is limited and do not favor the design of these applications; for this reason, must be made detailed studies of the energy potential in their cities. In this paper is presented the wind and solar energy resource assessment for the city of Bucaramanga, based on the monitoring on four strategic points during the years 2010, 2011 and 2012. According to the analysis, is evidenced a significant solar resource throughout the year ascending on average to 1 734 kWh/m2, equivalent to 4.8 kWh/m2/day. Also, from a wind statistical study based on the Weibull probability distribution and Wind Power Density (WPD) was established the wind potential as Class 1 according to the scale of the Department of Energy of the United States (DOE), since the average speed is near 1.4 m/s. Due this, it is technically unfeasible the using of micro-turbines in the city, even so their potential for natural ventilation of building was analyzed. Finally, is presented a methodology to analyze solar harvesting by sectors in the city, according to the solar motion and shadowing caused by existing structures.

  7. Efficient characterization of stationary points on potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Deglmann, Peter; Furche, Filipp

    2002-12-01

    Traditional methods for characterizing an optimized molecular structure as a minimum or as a saddle point on the nuclear potential energy surface require the full Hessian. However, if f denotes the number of nuclear degrees of freedom, a full Hessian calculation is more expensive than a single point geometry optimization step by the order of magnitude of f. Here we present a method which allows to determine the lowest vibrational frequencies of a molecule at significantly lower cost. Our approach takes advantage of the fact that only a few perturbed first-order wave functions need to be computed in an iterative diagonalization scheme instead of f ones in a full Hessian calculation. We outline an implementation for Hartree-Fock and density functional methods. Applications indicate a scaling similar to that of a single point energy or gradient calculation, but with a larger prefactor. Depending on the number of soft vibrational modes, the iterative method becomes effective for systems with more than 30-50 atoms.

  8. An Accurate Potential Energy Surface for H2O

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

  9. Generating Resources Supply Curves.

    SciTech Connect

    United States. Bonneville Power Administration. Division of Power Resources Planning.

    1985-07-01

    This report documents Pacific Northwest supply curve information for both renewable and other generating resources. Resources are characterized as ''Renewable'' and ''Other'' as defined in section 3 or the Pacific Northwest Electric Power Planning and Conservation Act. The following resources are described: renewable: (cogeneration; geothermal; hydroelectric (new); hydroelectric (efficiency improvement); solar; and wind); other (nonrenewable generation resources: coal; combustion turbines; and nuclear. Each resource has the following information documented in tabular format: (1) Technical Characteristics; (2) Costs (capital and O and M); (3) Energy Distribution by Month; and (4) Supply Forecast (energy). Combustion turbine (CT) energy supply is not forecasted because of CT's typical peaking application. Their supply is therefore unconstrained in order to facilitate analysis of their operation in the regional electrical supply system. The generic nuclear resource is considered unavailable to the region over the planning horizon.

  10. French Brittany macroalgae screening: composition and methane potential for potential alternative sources of energy and products.

    PubMed

    Jard, G; Marfaing, H; Carrère, H; Delgenes, J P; Steyer, J P; Dumas, C

    2013-09-01

    Macroalgae are biomass resources that represent a valuable feedstock to be used entirely for human consumption or for food additives after some extractions (mainly colloids) and/or for energy production. In order to better develop the algal sector, it is important to determine the capacity of macroalgae to produce these added-values molecules for food and/or for energy industries on the basis of their biochemical characteristics. In this study, ten macroalgae obtained from French Brittany coasts (France) were selected. The global biochemical composition (proteins, lipids, carbohydrates, fibers), the presence and characteristics of added-values molecules (alginates, polyphenols) and the biochemical methane potential of these algae were determined. Regarding its biochemical composition, Palmaria palmata is interesting for food (rich in nutrients) and for anaerobic digestion (0.279 LCH4/gVS). Saccharina latissima could be used for alginate extraction (242 g/kgTS, ratio between mannuronic and guluronic acid M/G=1.4) and Sargassum muticum for polyphenol extraction (19.8 g/kgTS).

  11. French Brittany macroalgae screening: composition and methane potential for potential alternative sources of energy and products.

    PubMed

    Jard, G; Marfaing, H; Carrère, H; Delgenes, J P; Steyer, J P; Dumas, C

    2013-09-01

    Macroalgae are biomass resources that represent a valuable feedstock to be used entirely for human consumption or for food additives after some extractions (mainly colloids) and/or for energy production. In order to better develop the algal sector, it is important to determine the capacity of macroalgae to produce these added-values molecules for food and/or for energy industries on the basis of their biochemical characteristics. In this study, ten macroalgae obtained from French Brittany coasts (France) were selected. The global biochemical composition (proteins, lipids, carbohydrates, fibers), the presence and characteristics of added-values molecules (alginates, polyphenols) and the biochemical methane potential of these algae were determined. Regarding its biochemical composition, Palmaria palmata is interesting for food (rich in nutrients) and for anaerobic digestion (0.279 LCH4/gVS). Saccharina latissima could be used for alginate extraction (242 g/kgTS, ratio between mannuronic and guluronic acid M/G=1.4) and Sargassum muticum for polyphenol extraction (19.8 g/kgTS). PMID:23896436

  12. Electrostatic energy, potential energy, and energy dissipation for a width-variable capacitor system during adiabatic charging

    NASA Astrophysics Data System (ADS)

    Nakata, Shunji; Katagiri, Yoshitada; Matsuno, Shun-ichi

    2007-02-01

    This paper considers the energy consumed by charging and discharging a width-variable capacitor. The capacitor with plate distance d is coupled with repulsive mechanical potential energy, which is proportional to 1/dn. In this capacitor model, there is a stable point between attractive electrical force and repulsive mechanical force. All energies, including the electrostatic energy, potential energy, and energy dissipation, are proportional not to the ordinary value V2 but to V2/(n-1)+2, where V is the abrupt power supply voltage. We apply N-stepwise adiabatic charging to the width-variable capacitor system. It is shown that the energy consumption after charging and discharging (or recycling) can be 1/N times smaller than that of the conventional abrupt operation. By increasing the step number N, the adiabatic operation can ideally charge and discharge the width-variable capacitor system with absolutely no energy dissipation, although the voltage dependence of energies is quite different from the usual one. Adiabatic charging is very promising for realizing dissipationless operation in the proposed system.

  13. Explicit superconic curves.

    PubMed

    Cho, Sunggoo

    2016-09-01

    Conics and Cartesian ovals are extremely important curves in various fields of science. In addition, aspheric curves based on conics are useful in optical design. Superconic curves, recently suggested by Greynolds, are extensions of both conics and Cartesian ovals and have been applied to optical design. However, they are not extensions of aspheric curves based on conics. In this work, we investigate another type of superconic curves. These superconic curves are extensions of not only conics and Cartesian ovals but also aspheric curves based on conics. Moreover, these are represented in explicit form, while Greynolds's superconic curves are in implicit form. PMID:27607506

  14. High-temperature expansion of the one-loop free energy of a scalar field on a curved background

    NASA Astrophysics Data System (ADS)

    Kalinichenko, I. S.; Kazinski, P. O.

    2013-04-01

    The complete form of the high-temperature expansion of the one-loop contribution to the free energy of a scalar field on a stationary gravitational background is derived. The explicit expressions for the divergent and finite parts of the high-temperature expansion in a three-dimensional space without boundaries are obtained. These formulas generalize the known one for the stationary spacetime. In particular, we confirm that for a massless conformal scalar field the leading correction to the Planck law proportional to the temperature squared turns out to be nonzero due to the nonstatic nature of the metric. The explicit expression for the so-called energy-time anomaly is found. The interrelation between this anomaly and the conformal (trace) anomaly is established. The natural simplest Lagrangian for the “Killing vector field” is given.

  15. Transportation Energy Futures Series: Potential for Energy Efficiency Improvement Beyond the Light-Duty-Vehicle Sector

    SciTech Connect

    Vyas, A. D.; Patel, D. M.; Bertram, K. M.

    2013-03-01

    Considerable research has focused on energy efficiency and fuel substitution options for light-duty vehicles, while much less attention has been given to medium- and heavy-duty trucks, buses, aircraft, marine vessels, trains, pipeline, and off-road equipment. This report brings together the salient findings from an extensive review of literature on future energy efficiency options for these non-light-duty modes. Projected activity increases to 2050 are combined with forecasts of overall fuel efficiency improvement potential to estimate the future total petroleum and greenhouse gas (GHG) emissions relative to current levels. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

  16. Transportation Energy Futures Series. Potential for Energy Efficiency Improvement Beyond the Light-Duty-Vehicle Sector

    SciTech Connect

    Vyas, A. D.; Patel, D. M.; Bertram, K. M.

    2013-02-01

    Considerable research has focused on energy efficiency and fuel substitution options for light-duty vehicles, while much less attention has been given to medium- and heavy-duty trucks, buses, aircraft, marine vessels, trains, pipeline, and off-road equipment. This report brings together the salient findings from an extensive review of literature on future energy efficiency options for these non-light-duty modes. Projected activity increases to 2050 are combined with forecasts of overall fuel efficiency improvement potential to estimate the future total petroleum and greenhouse gas (GHG) emissions relative to current levels. This is one of a series of reports produced as a result of the Transportation Energy Futures (TEF) project, a Department of Energy-sponsored multi-agency project initiated to pinpoint underexplored strategies for abating GHGs and reducing petroleum dependence related to transportation.

  17. The potential of energy farming in the southeastern California desert

    NASA Astrophysics Data System (ADS)

    Lew, V.

    1980-04-01

    The use of energy forms to provide future sources of energy for California is considered. Marginal desert lands in southeastern California are proposed for the siting of energy farms using acacia, eucalyptus, euphorbia, guayule, jojoba, mesquite, or tamarisk.

  18. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  19. IRETHERM: The geothermal energy potential of Irish radiothermal granites

    NASA Astrophysics Data System (ADS)

    Farrell, Thomas; Jones, Alan; Muller, Mark; Feely, Martin; Brock, Andrew; Long, Mike; Waters, Tim

    2014-05-01

    The IRETHERM project is developing a strategic understanding of Ireland's deep geothermal energy potential through integrated modelling of new and existing geophysical and geological data. One aspect of IRETHERM's research focuses on Ireland's radiothermal granites, where increased concentrations of radioelements provide elevated heat-production (HP), surface heat-flow (SHF) and subsurface temperatures. An understanding of the contribution of granites to the thermal field of Ireland is important to assessing the geothermal energy potential of this low-enthalpy setting. This study focuses on the Galway granite in western Ireland, and the Leinster and the buried Kentstown granites in eastern Ireland. Shallow (<250 m) boreholes were drilled into the exposed Caledonian Leinster and Galway granites as part of a 1980's geothermal project. These studies yielded HP = 2-3 μWm-3 and HF = 80 mWm-2 at the Sally Gap borehole in the Northern Units of the Leinster granite, to the SW of Dublin. In the Galway granite batholith, on the west coast of Ireland, the Costelloe-Murvey granite returned HP = 7 μWm-3 and HF = 77 mWm-2, measured at the Rossaveal borehole. The buried Kentstown granite, 35 km NW of Dublin, has an associated negative Bouguer anomaly and was intersected by two mineral exploration boreholes at depths of 660 m and 490 m. Heat production is measured at 2.4 μWm-3 in core samples taken from the weathered top 30 m of the granite. The core of this study consists of a program of magnetotelluric (MT) and audio-magnetotelluric (AMT) data acquisition across the three granite bodies, over three fieldwork seasons. MT and AMT data were collected at 59 locations along two profiles over the Leinster granite. Preliminary results show that the northern units of the Leinster granite (40 km SW of Dublin) extend to depths of 2-5 km. Preliminary results from the southern profile suggest a greater thickness of granite to a depth of 6-9 km beneath the Tullow pluton, 75 km SW of

  20. Networks of triboelectric nanogenerators for harvesting water wave energy: a potential approach toward blue energy.

    PubMed

    Chen, Jun; Yang, Jin; Li, Zhaoling; Fan, Xing; Zi, Yunlong; Jing, Qingshen; Guo, Hengyu; Wen, Zhen; Pradel, Ken C; Niu, Simiao; Wang, Zhong Lin

    2015-03-24

    With 70% of the earth's surface covered with water, wave energy is abundant and has the potential to be one of the most environmentally benign forms of electric energy. However, owing to lack of effective technology, water wave energy harvesting is almost unexplored as an energy source. Here, we report a network design made of triboelectric nanogenerators (TENGs) for large-scale harvesting of kinetic water energy. Relying on surface charging effect between the conventional polymers and very thin layer of metal as electrodes for each TENG, the TENG networks (TENG-NW) that naturally float on the water surface convert the slow, random, and high-force oscillatory wave energy into electricity. On the basis of the measured output of a single TENG, the TENG-NW is expected to give an average power output of 1.15 MW from 1 km(2) surface area. Given the compelling features, such as being lightweight, extremely cost-effective, environmentally friendly, easily implemented, and capable of floating on the water surface, the TENG-NW renders an innovative and effective approach toward large-scale blue energy harvesting from the ocean. PMID:25719956

  1. Networks of triboelectric nanogenerators for harvesting water wave energy: a potential approach toward blue energy.

    PubMed

    Chen, Jun; Yang, Jin; Li, Zhaoling; Fan, Xing; Zi, Yunlong; Jing, Qingshen; Guo, Hengyu; Wen, Zhen; Pradel, Ken C; Niu, Simiao; Wang, Zhong Lin

    2015-03-24

    With 70% of the earth's surface covered with water, wave energy is abundant and has the potential to be one of the most environmentally benign forms of electric energy. However, owing to lack of effective technology, water wave energy harvesting is almost unexplored as an energy source. Here, we report a network design made of triboelectric nanogenerators (TENGs) for large-scale harvesting of kinetic water energy. Relying on surface charging effect between the conventional polymers and very thin layer of metal as electrodes for each TENG, the TENG networks (TENG-NW) that naturally float on the water surface convert the slow, random, and high-force oscillatory wave energy into electricity. On the basis of the measured output of a single TENG, the TENG-NW is expected to give an average power output of 1.15 MW from 1 km(2) surface area. Given the compelling features, such as being lightweight, extremely cost-effective, environmentally friendly, easily implemented, and capable of floating on the water surface, the TENG-NW renders an innovative and effective approach toward large-scale blue energy harvesting from the ocean.

  2. Saddles on the potential energy landscape of a Lennard-Jones liquid

    NASA Astrophysics Data System (ADS)

    Broderix, Kurt; Bhattacharya, Kamal K.; Cavagna, Andrea; Zippelius, Annette; Giardina, Irene

    2001-02-01

    By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation between the degree of instability of the stationary points and their potential energy, and we locate the energy where the instability vanishes. This threshold energy marks the border between saddle-dominated and minima-dominated regions of the energy landscape. The temperature where the potential energy of the Stillinger-Weber minima becomes equal to the threshold energy turns out to be very close to the mode-coupling transition temperature Tc.

  3. Tropical Cyclone Signatures in Atmospheric Convective Available Potential Energy

    NASA Astrophysics Data System (ADS)

    Studholme, Joshua; Gulev, Sergey

    2016-04-01

    Tropical cyclones play an important role in the climate system providing transports of energy and water vapor, forcing the ocean, and also affecting mid-latitude circulation phenomena. Tropical cyclone tracks experience strong interannual variability and in addition, longer term trend-like changes in all ocean basins. Analysis of recent historical data reveal a poleward shift in the locations of tropical cyclone tracks in both the Northern and Southern Hemispheres (Kossin et al. 2014, Nature, 509, 349-352). The physical consequences of these alterations are largely unconstrained. For example, the increasing encroachment of tropical cyclone activity into the extra-tropical environment presents a novel and still poorly understood paradigm for tropical-extratropical interactions. In this respect, the role that the atmospheric convective available potential energy (CAPE) plays in the dynamics of tropical cyclones is highly interesting. The two characteristic global-scale spatial patterns in CAPE are identified using EOF analysis. The first pattern shows an abundance of CAPE in the centre of the Pacific and corresponds to the El Nino Southern Oscillation. The second one is capturing positive CAPE anomalies in the oceanic tropics and negative anomalies over equatorial Africa. Associated with these buoyancy patterns, alterations in tropical cyclone activity occur in all basins forming both zonal and meridional patterns. Atmospheric buoyancy is the trigger for deep convection, and subsequently cyclone genesis. This is the mechanism of impact upon location at the start of cyclone tracks. It is found to have less impact upon where cyclones subsequently move, whether or not they undergo extratropical transition and when and where they experience lysis. It is shown that CAPE plays a critical role in the general circulation in the tropics which in turn is the larger steering context for embedded systems within the Walker and Hadley cells. So this lack of `latter life' impact

  4. Potential Ambient Energy-Harvesting Sources and Techniques

    ERIC Educational Resources Information Center

    Yildiz, Faruk

    2009-01-01

    Ambient energy harvesting is also known as energy scavenging or power harvesting, and it is the process where energy is obtained from the environment. A variety of techniques are available for energy scavenging, including solar and wind powers, ocean waves, piezoelectricity, thermoelectricity, and physical motions. For example, some systems…

  5. (Molecular understanding of mutagenicity using potential energy methods)

    SciTech Connect

    Broyde, S.

    1990-01-01

    The objective of our work has been, for many year, to elucidate on a molecular level at atomic resolution the structures of DNAs modified by highly mutagenic polycyclic aromatic amines and hydrocarbons, and their less mutagenic chemically related analogs and unmodified DNAs, as controls. The ultimate purpose of this undertaking is to obtain an understanding of the relationship DNA structures and mutagenicity. Our methods for elucidating structures are computational, but we keep in close contact with experimental developments, and have, very recently, been able to incorporate the first experimental information from NMR studies by other workers in our calculations. The specific computational methods we employ are minimized potential energy calculations using the torsion angle space program DUPLEX, developed and written by Dr. Brain Hingerty to yield static views. Molecular dynamics simulations of the important static structures with full solvation and salt are carried out with the program AMBER; this yields mobile views in a milieu that best mimics the natural environment of the cell. In addition, we have been developing new strategies for searching conformation space and building DNA duplexes from favored subunit structures. 30 refs., 12 figs.

  6. Potential of utilization of geothermal energy in Arizona. Executive summary

    SciTech Connect

    White, D.H.; Goldstone, L.A.

    1982-08-01

    Arizona is one of the fastest growing states in the United States. It is in the midst of the movement of the population of the United States from its cold regions to the warm Southwest. Being a hot, arid region, its electrical demand is nearly 50% higher in the peak hot summer months than that of the other seven months. The major uncertainty of utilizing geothermal energy in Arizona is that very little exploration and development have occurred to date. The potential is good, based on (a) the fact that there are over 3000 thermal wells in Arizona out of a total of about 30,000 shallow (less than 1000 ft) irrigation wells. In addition, there is much young volcanic rock in the State of Arizona. The combination of data from thermal wells, young volcanic rock, water geochemistry and other geological tools, indicate that there is a large geothermal resource throughout the southern half of the state. It is believed that most of this resource is in the range of 50/sup 0/C (122/sup 0/F) to 150/sup 0/C (302/sup 0/F), limiting its uses to direct heat utilization rather than for electric power generation.

  7. Theoretical characterization of the potential energy surface for NH + NO

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1992-01-01

    The potential energy surface (PES) for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction (CCI) calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics. Addition of NH to NO on a (2)A' surface, which correlated with N2 + OH or H + N2O products, involves barriers of 3.2 kcal/mol (trans) and 6.3 kcal/mol (cis). Experimental evidence for these barriers is found in earlier works. The (2)A' surface has no barrier to addition, but does not correlate with products. Surface crossings between the barrierless (2)A' surface and the (2)A' surface may be important. Production of N2 + OH products is predicted to occur via a planar saddle point of (2)A' symmetry. This is in accord with the preferential formation of II(A') lambda doublet levels of OH in earlier experiments. Addition of NH (1)delta to NO is found to occur on an excited state surface and is predicted to lead to N2O product as observed in earlier works.

  8. Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule

    NASA Astrophysics Data System (ADS)

    Zeng, Hui; Zhao, Jun

    2012-07-01

    In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with the 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2ν symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are RP-O = 0.1465 nm, ∠OPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency ν1 = 386 cm-1, symmetric stretching frequency ν2 = 1095 cm-1, and asymmetric stretching frequency ν3 = 1333 cm-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.

  9. Assessment of Energy Efficiency Improvement and CO2 Emission Reduction Potentials in the Cement Industry in China

    SciTech Connect

    Hasanbeigi, Ali; Morrow, William; Masanet, Eric; Sathaye, Jayant; Xu, Tengfang

    2012-06-15

    China’s annual cement production (i.e., 1,868 Mt) in 2010 accounted for nearly half of the world’s annual cement production in the same year. We identified and analyzed 23 energy efficiency technologies and measures applicable to the processes in the cement industry. The Conservation Supply Curve (CSC) used in this study is an analytical tool that captures both the engineering and the economic perspectives of energy conservation. Using a bottom-up electricity CSC model, the cumulative cost-effective electricity savings potential for the Chinese cement industry for 2010-2030 is estimated to be 251 TWh, and the total technical electricity saving potential is 279 TWh. The CO2 emissions reduction associated with cost-effective electricity savings is 144 Mt CO2 and the CO2 emission reduction associated with technical electricity saving potential is 161 Mt CO2. The fuel CSC model for the cement industry suggests cumulative cost-effective fuel savings potential of 4,326 PJ which is equivalent to the total technical potential with associated CO2 emission reductions of 406 Mt CO2. In addition, a sensitivity analysis with respect to the discount rate used is conducted to assess the effect of changes in this parameter on the results. We also developed a scenario in which instead of only implementing the international technologies in 2010-2030, we implement both international and Chinese domestic technologies during the analysis period and calculate the saving and cost of conserved energy accordingly. The result of this study gives a comprehensive and easy to understand perspective to the Chinese cement industry and policy makers about the energy efficiency potential and its associated cost.

  10. Energy and Education: Planning for Higher Prices and Potential Shortages.

    ERIC Educational Resources Information Center

    Petrock, Edith M.; Bauman, Paul C.

    This document provides information and suggestions to enable education officials to better control rising energy costs and to plan appropriate reactions to energy supply disruptions. Information is also provided on major changes in federal policies addressing energy shortages and the implications of these policies for state and local…

  11. Electronic Energy Band and Transport Properties in Monolayer Graphene with Periodically Modulated Magnetic Vector Potential and Electrostatic Potential

    NASA Astrophysics Data System (ADS)

    Liu, Zheng-Fang; Wu, Qing-Ping; Liu, Nian-Hua

    2012-02-01

    We investigated the electronic energy band and transport features of graphene superlattice with periodically modulated magnetic vector potential and electrostatic potential. It is found that both parallel magnetic vector potential and electrostatic potential can decisively shift Dirac point in a different way, which may be an efficient way to achieve electron or hole filter. We also find that applying modulated parallel and anti-parallel magnetic vector potential to the electrons can efficiently change electronic states between pass and stop states, which can be useful in designing electron or hole switches and lead to large magneto-resistance.

  12. Reference data and percentile curves of body composition measured with dual energy X-ray absorptiometry in healthy Chinese children and adolescents.

    PubMed

    Guo, Bin; Xu, Yi; Gong, Jian; Tang, Yongjin; Shang, Jingjie; Xu, Hao

    2015-09-01

    Measurements of body composition by dual-energy X-ray absorptiometry (DXA) have evident value in evaluating skeletal and muscular status in growing children and adolescents. This study aimed to generate age-related trends for body composition in Chinese children and adolescents, and to establish gender-specific reference percentile curves for the assessment of muscle-bone status. A total of 1541 Chinese children and adolescents aged from 5 to 19 years were recruited from southern China. Bone mineral content (BMC), lean mass (LM) and fat mass (FM) were measured for total body and total body less head (TBLH). After 14 years, total body LM was significantly higher in boys than girls (p < 0.001). However, total body FM was significantly higher in girls than boys in age groups 13-19 years (p < 0.01). Both LM and FM were consistent independent predictors of total body and subcranial bone mass in both sexes, even after adjustment for the well-known predictors of BMC. The results of multiple linear regression identified LM as the stronger predictor of total body and subcranial skeleton BMC while the fat mass contributed less. For all the subjects, significant positive correlations were observed between total body LM, height, total body BMC and subcranial BMC (p < 0.01). Subcranial BMC had a better correlation with LM than total body BMC. We have also presented gender-specific percentile curves for LM-for-height and BMC-for-LM which could be used to evaluate and follow various pediatric disorders with skeletal manifestations in this population. PMID:25319556

  13. A full-dimensional analytical potential energy surface for the F+CH4→HF + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Yang, Chuan-Lu; Wang, Mei-Shan; Liu, Wen-Wang; Zhang, Zhi-Hong; Ma, Xiao-Guang

    2013-06-01

    A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H2, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.

  14. Potential of energy farming in the southeastern California desert

    SciTech Connect

    Lew, V.

    1980-04-01

    The California Energy Commission is currently analyzing the use of energy farms to provide future sources of energy for California. Energy farms can be defined as growing plants and converting them to various forms of energy. The use of marginal desert lands in southeastern California for the siting of energy farms using acacia, Eucalyptus, euphorbia, quayule, jojoba, mesquite, or tamarisk is considered. Two hypothetical scenarios using either rainfall, or rainfall and groundwater as water sources were described to determine the maximum amount of energy produced from estimated amounts of suitable land in this area. Considering both scenarios, the maximum range of energy produced is .03 to 0.4 Quads. It is recommended that (1) genetic research be continued to increase biomass yields of these and other candidate plants grown in the desert; and (2) small test plots be established at varying desert locations to collect yield growth, and survival data. Once this information is known, the identification of the best plant(s) to use for energy farming in the California desert area will be known, as well as the cost and quantity of energy produced.

  15. Effect of particle size on activation energy and peak temperature of the thermoluminescence glow curve of undoped ZnS nanoparticles.

    PubMed

    Chandra, B P; Chandrakar, Raju Kumar; Chandra, V K; Baghel, R N

    2016-03-01

    This paper reports the effect of particle size on the thermoluminescence (TL) of undoped ZnS nanoparticles. ZnS nanoparticles were prepared using a chemical precipitation method in which mercaptoethanol was used as the capping agent. The nanoparticles were characterized by X-ray diffraction, field emission gun-scanning electron microscopy and high-resolution transmission electron microscopy. When the concentrations of mercaptoethanol used are 0, 0.005, 0.01, 0.015, 0.025, 0.040 and 0.060 M, the sizes of the nanoparticles are 2.86, 2.81, 2.69, 2.40, 2.10, 1.90 and 1.80 nm, respectively. Initially, the TL intensity of UV-irradiated ZnS nanoparticles increases with temperature, attains a peak value Im for a particular temperature Tm, and then decreases with further increases in temperature. The values of both Im and Tm increase with decreasing nanoparticle size. Whereas the activation energy decreases slightly with decreasing nanoparticle size, the frequency factor decreases significantly as the nanoparticle size is reduced. The order of kinetics for the TL glow curve of ZnS nanoparticles is 2. Expressions are derived for the dependence of activation energy (Ea) and Tm on nanoparticle size, and good agreement is found between the experimental and theoretical results.

  16. Effect of particle size on activation energy and peak temperature of the thermoluminescence glow curve of undoped ZnS nanoparticles.

    PubMed

    Chandra, B P; Chandrakar, Raju Kumar; Chandra, V K; Baghel, R N

    2016-03-01

    This paper reports the effect of particle size on the thermoluminescence (TL) of undoped ZnS nanoparticles. ZnS nanoparticles were prepared using a chemical precipitation method in which mercaptoethanol was used as the capping agent. The nanoparticles were characterized by X-ray diffraction, field emission gun-scanning electron microscopy and high-resolution transmission electron microscopy. When the concentrations of mercaptoethanol used are 0, 0.005, 0.01, 0.015, 0.025, 0.040 and 0.060 M, the sizes of the nanoparticles are 2.86, 2.81, 2.69, 2.40, 2.10, 1.90 and 1.80 nm, respectively. Initially, the TL intensity of UV-irradiated ZnS nanoparticles increases with temperature, attains a peak value Im for a particular temperature Tm, and then decreases with further increases in temperature. The values of both Im and Tm increase with decreasing nanoparticle size. Whereas the activation energy decreases slightly with decreasing nanoparticle size, the frequency factor decreases significantly as the nanoparticle size is reduced. The order of kinetics for the TL glow curve of ZnS nanoparticles is 2. Expressions are derived for the dependence of activation energy (Ea) and Tm on nanoparticle size, and good agreement is found between the experimental and theoretical results. PMID:26332287

  17. Free-energy coarse-grained potential for C{sub 60}

    SciTech Connect

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

    2015-10-28

    We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C{sub 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.

  18. Rotational Energy Transfer of N2 Determined Using a New Ab Initio Potential Energy Surface

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

  19. Generation of available potential energy and the energy cycle during the global weather experiment

    NASA Technical Reports Server (NTRS)

    Salstein, D. A.; Rosen, R. D.

    1985-01-01

    Two parallel sets of analyses, which in one case included and in the other omitted data observed by satellite based and other FGGE special observing systems are examined. The results of our previous work is extended in two separate, but not unrelated, ways. First, from these two parallel analyses, which are labeled FGGE (full FGGE system) and NOSAT (satellite omitted), it was discovered that the two sets of fields were quite close over much of the globe. Locally the influence of satellite based systems led to some differences, particularly over the Southern Hemisphere Oceans. The diabatic heating fields generated by the GLA FGGE analysis was also examined. From these fields, one can ascertain the role of total diabatic heating and of the various diabatic heating components in the atmospheric energy cycle, in particular in the generation of available potential energy.

  20. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface.

    PubMed

    Pradhan, Ekadashi; Brown, Alex

    2016-05-01

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm(-1)) up to 10 000 cm(-1) above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxation with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm(-1) above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control.

  1. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface.

    PubMed

    Pradhan, Ekadashi; Brown, Alex

    2016-05-01

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm(-1)) up to 10 000 cm(-1) above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxation with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm(-1) above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control. PMID:27155638

  2. Comparison of the A-Cc curve fitting methods in determining maximum ribulose 1.5-bisphosphate carboxylase/oxygenase carboxylation rate, potential light saturated electron transport rate and leaf dark respiration.

    PubMed

    Miao, Zewei; Xu, Ming; Lathrop, Richard G; Wang, Yufei

    2009-02-01

    A review of the literature revealed that a variety of methods are currently used for fitting net assimilation of CO2-chloroplastic CO2 concentration (A-Cc) curves, resulting in considerable differences in estimating the A-Cc parameters [including maximum ribulose 1.5-bisphosphate carboxylase/oxygenase (Rubisco) carboxylation rate (Vcmax), potential light saturated electron transport rate (Jmax), leaf dark respiration in the light (Rd), mesophyll conductance (gm) and triose-phosphate utilization (TPU)]. In this paper, we examined the impacts of fitting methods on the estimations of Vcmax, Jmax, TPU, Rd and gm using grid search and non-linear fitting techniques. Our results suggested that the fitting methods significantly affected the predictions of Rubisco-limited (Ac), ribulose 1,5-bisphosphate-limited (Aj) and TPU-limited (Ap) curves and leaf photosynthesis velocities because of the inconsistent estimate of Vcmax, Jmax, TPU, Rd and gm, but they barely influenced the Jmax : Vcmax, Vcmax : Rd and Jmax : TPU ratio. In terms of fitting accuracy, simplicity of fitting procedures and sample size requirement, we recommend to combine grid search and non-linear techniques to directly and simultaneously fit Vcmax, Jmax, TPU, Rd and gm with the whole A-Cc curve in contrast to the conventional method, which fits Vcmax, Rd or gm first and then solves for Vcmax, Jmax and/or TPU with V(cmax), Rd and/or gm held as constants.

  3. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  4. Computing Ligand Field Potentials and Relative Energies of d Orbitals

    ERIC Educational Resources Information Center

    Krishnamurthy, R.; Schaap, Ward B.

    1969-01-01

    Presents a method for calculating the relative energies of d orbitals in various geometric configurations having coordination numbers 1 to 12. Discusses the changes in orbital degeneracies and energies due to symmetry differences. Shows that the addivity principle of Dq values gives results identical to the complete perturbation treatment. Also…

  5. Potential utilization of solar energy for industrial processes in Egypt

    SciTech Connect

    Abd El-Salam, E.M.

    1980-12-01

    During the last decade, people all over the world are using in alarming rates the costly supply of fossil and conventional fuels as the main source of energy. As the strategic reserves of these natural resources being quickly depleted, it appears as an urgent problem of special importance to mankind to search for alternative natural resources of energy which can replace the conventional fuels in the ever increasing applied fields, which cover every aspect of the activity of mankind. Solar energy, as the inexhaustible major clean source of energy is the only alternative. This investigation gives a survey of the possible utilization of solar energy in various industrial processes. The main objectives of the study is: Characterization of the requirements in each process; The choice of the suitable application of solar systems; Computations of the expected performance of solar systems of various designs that could be used; and Economic comparison of the different solar systems.

  6. Evaluation of Potential Locations for Siting Small Modular Reactors near Federal Energy Clusters to Support Federal Clean Energy Goals

    SciTech Connect

    Belles, Randy J.; Omitaomu, Olufemi A.

    2014-09-01

    Geographic information systems (GIS) technology was applied to analyze federal energy demand across the contiguous US. Several federal energy clusters were previously identified, including Hampton Roads, Virginia, which was subsequently studied in detail. This study provides an analysis of three additional diverse federal energy clusters. The analysis shows that there are potential sites in various federal energy clusters that could be evaluated further for placement of an integral pressurized-water reactor (iPWR) to support meeting federal clean energy goals.

  7. A potential enstrophy and energy conserving scheme for the shallow water equations

    NASA Technical Reports Server (NTRS)

    Arakawa, A.; Lamb, V. R.

    1981-01-01

    To improve the simulation of nonlinear aspects of the flow over steep topography, a potential enstrophy and energy conserving scheme for the shallow water equations is derived. It is pointed out that a family of schemes can conserve total energy for general flow and potential enstrophy for flow with no mass flux divergence. The newly derived scheme is a unique member of this family, that conserves both potential enstrophy and energy for general flow. Comparison by means of numerical experiment with a scheme that conserves (potential) enstrophy for purely horizontal nondivergent flow demonstrated the considerable superiority of the newly derived potential enstrophy and energy conserving scheme, not only in suppressing a spurious energy cascade but also in determining the overall flow regime. The potential enstrophy and energy conserving scheme for a spherical grid is also presented.

  8. The potential for energy conservation in the United States

    SciTech Connect

    Carlsmith, R.S.

    1993-12-31

    The period of high oil prices between 1973 and 1985 was traumatic in the United States, as it was also in the rest of the world. It was also instructive in showing the kinds of adaptation that could occur rapidly in a very large industrialized economy. During the period, energy use remained essentially constant while the economy continued to grow. The efficiency of energy use, as indicated by the ratio of energy consumption to gross domestic product, increased by 24 percent. Since 1985 there has been little further improvement in energy efficiency. Can this kind of improvement in efficiency be repeated, and if so, what can make it happen? A number of energy analysts have recently made projections for the next 20 years. The projections all indicate steady increases of about 1 percent per year in the level of energy use. Since these projections assumed that gross domestic product will increase by about 2.3 percent per year, the implication is that energy efficiency is expected to increase slowly during the next two decades.

  9. Probing Potential Energy Surface Exploration Strategies for Complex Systems.

    PubMed

    N'Tsouaglo, Gawonou Kokou; Béland, Laurent Karim; Joly, Jean-François; Brommer, Peter; Mousseau, Normand; Pochet, Pascal

    2015-04-14

    The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems, yet these algorithms often include a number of steps of which the effect is not always clear. Decoupling these steps and their impacts can allow us to better understand both their role and the nature of complex energy landscape. Here, we consider a family of minimum-energy algorithms based, directly or indirectly, on the well-known Bell-Evans-Polanyi (BEP) principle. Comparing trajectories generated with BEP-based algorithms to kinetically correct off-lattice kinetic Monte Carlo schemes allow us to confirm that the BEP principle does not hold for complex systems since forward and reverse energy barriers are completely uncorrelated. As would be expected, following the lowest available energy barrier leads to rapid trapping. This is why BEP-based methods require also a direct handling of visited basins or barriers. Comparing the efficiency of these methods with a thermodynamical handling of low-energy barriers, we show that most of the efficiency of the BEP-like methods lie first and foremost in the basin management rather than in the BEP-like step. PMID:26574398

  10. Probing Potential Energy Surface Exploration Strategies for Complex Systems.

    PubMed

    N'Tsouaglo, Gawonou Kokou; Béland, Laurent Karim; Joly, Jean-François; Brommer, Peter; Mousseau, Normand; Pochet, Pascal

    2015-04-14

    The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems, yet these algorithms often include a number of steps of which the effect is not always clear. Decoupling these steps and their impacts can allow us to better understand both their role and the nature of complex energy landscape. Here, we consider a family of minimum-energy algorithms based, directly or indirectly, on the well-known Bell-Evans-Polanyi (BEP) principle. Comparing trajectories generated with BEP-based algorithms to kinetically correct off-lattice kinetic Monte Carlo schemes allow us to confirm that the BEP principle does not hold for complex systems since forward and reverse energy barriers are completely uncorrelated. As would be expected, following the lowest available energy barrier leads to rapid trapping. This is why BEP-based methods require also a direct handling of visited basins or barriers. Comparing the efficiency of these methods with a thermodynamical handling of low-energy barriers, we show that most of the efficiency of the BEP-like methods lie first and foremost in the basin management rather than in the BEP-like step.

  11. Airports offer unrealized potential for alternative energy production.

    PubMed

    DeVault, Travis L; Belant, Jerrold L; Blackwell, Bradley F; Martin, James A; Schmidt, Jason A; Wes Burger, L; Patterson, James W

    2012-03-01

    Scaling up for alternative energy such as solar, wind, and biofuel raises a number of environmental issues, notably changes in land use and adverse effects on wildlife. Airports offer one of the few land uses where reductions in wildlife abundance and habitat quality are necessary and socially acceptable, due to risk of wildlife collisions with aircraft. There are several uncertainties and limitations to establishing alternative energy production at airports, such as ensuring these facilities do not create wildlife attractants or other hazards. However, with careful planning, locating alternative energy projects at airports could help mitigate many of the challenges currently facing policy makers, developers, and conservationists.

  12. Airports Offer Unrealized Potential for Alternative Energy Production

    NASA Astrophysics Data System (ADS)

    Devault, Travis L.; Belant, Jerrold L.; Blackwell, Bradley F.; Martin, James A.; Schmidt, Jason A.; Wes Burger, L.; Patterson, James W.

    2012-03-01

    Scaling up for alternative energy such as solar, wind, and biofuel raises a number of environmental issues, notably changes in land use and adverse effects on wildlife. Airports offer one of the few land uses where reductions in wildlife abundance and habitat quality are necessary and socially acceptable, due to risk of wildlife collisions with aircraft. There are several uncertainties and limitations to establishing alternative energy production at airports, such as ensuring these facilities do not create wildlife attractants or other hazards. However, with careful planning, locating alternative energy projects at airports could help mitigate many of the challenges currently facing policy makers, developers, and conservationists.

  13. Cochlear microphonic broad tuning curves

    NASA Astrophysics Data System (ADS)

    Ayat, Mohammad; Teal, Paul D.; Searchfield, Grant D.; Razali, Najwani

    2015-12-01

    It is known that the cochlear microphonic voltage exhibits much broader tuning than does the basilar membrane motion. The most commonly used explanation for this is that when an electrode is inserted at a particular point inside the scala media, the microphonic potentials of neighbouring hair cells have different phases, leading to cancelation at the electrodes location. In situ recording of functioning outer hair cells (OHCs) for investigating this hypothesis is exceptionally difficult. Therefore, to investigate the discrepancy between the tuning curves of the basilar membrane and those of the cochlear microphonic, and the effect of phase cancellation of adjacent hair cells on the broadness of the cochlear microphonic tuning curves, we use an electromechanical model of the cochlea to devise an experiment. We explore the effect of adjacent hair cells (i.e., longitudinal phase cancellation) on the broadness of the cochlear microphonic tuning curves in different locations. The results of the experiment indicate that active longitudinal coupling (i.e., coupling with active adjacent outer hair cells) only slightly changes the broadness of the CM tuning curves. The results also demonstrate that there is a π phase difference between the potentials produced by the hair bundle and the soma near the place associated with the characteristic frequency based on place-frequency maps (i.e., the best place). We suggest that the transversal phase cancellation (caused by the phase difference between the hair bundle and the soma) plays a far more important role than longitudinal phase cancellation in the broadness of the cochlear microphonic tuning curves. Moreover, by increasing the modelled longitudinal resistance resulting the cochlear microphonic curves exhibiting sharper tuning. The results of the simulations suggest that the passive network of the organ of Corti determines the phase difference between the hair bundle and soma, and hence determines the sharpness of the

  14. Assessment of Energy Production Potential from Tidal Streams in the United States

    SciTech Connect

    Haas, Kevin A.; Fritz, Hermann M.; French, Steven P.; Smith, Brennan T.; Neary, Vincent

    2011-06-29

    The project documented in this report created a national database of tidal stream energy potential, as well as a GIS tool usable by industry in order to accelerate the market for tidal energy conversion technology.

  15. Potential displacement of petroleum imports by solar energy technologies

    NASA Astrophysics Data System (ADS)

    Deleon, P.; Jackson, B. L.; McNown, R. F.; Mahrenholz, G. J.

    1980-05-01

    The United States currently imports close to half of its petroleum requirements. The economic, social, and political costs of a foreign oil dependency are discussed. Development of alternative, domestic energy sources, such as solar energy technologies, which can displace foreign petroleum is discussed. It is estimated that by the year 2000, solar energy technologies can displace 3.6 quads of petroleum. This figure includes solar energy applications in utilities, industrial and agricultural process heat, and transportation. The estimate can be treated as a lower bound; if the United States were to achieve the proposed goal of 20 quads by 2000, the amount of displaced oil probably would be greater. Although all the displaced oil would not be imported, the reduction in imported petroleum would relieve many of the conditions that increase the present cost of foreign oil to the American consumer.

  16. Current status and future potential of energy derived from Chinese agricultural land: a review.

    PubMed

    Zhai, Ningning; Mao, Chunlan; Feng, Yongzhong; Zhang, Tong; Xing, Zhenjie; Wang, Yanhong; Zou, Shuzhen; Yin, Dongxue; Han, Xinhui; Ren, Guangxin; Yang, Gaihe

    2015-01-01

    Energy crisis is receiving attention with regard to the global economy and environmental sustainable development. Developing new energy resources to optimize the energy supply structure has become an important measure to prevent energy shortage as well as achieving energy conservation and emission reduction in China. This study proposed the concept of energy agriculture and constructed an energy agricultural technical support system based on the analysis of energy supply and demand and China's foreign dependence on energy resources, combined with the function of agriculture in the energy field. Manufacturing technology equipment and agricultural and forestry energy, including crop or forestry plants and animal feces, were used in the system. The current status and future potential of China's marginal land resources, energy crop germplasm resources, and agricultural and forestry waste energy-oriented resources were analyzed. Developing the function of traditional agriculture in food production may promote China's social, economic, and environmental sustainable development and achieve energy saving and emission reduction. PMID:25874229

  17. Current Status and Future Potential of Energy Derived from Chinese Agricultural Land: A Review

    PubMed Central

    Mao, Chunlan; Feng, Yongzhong; Zhang, Tong; Xing, Zhenjie; Wang, Yanhong; Zou, Shuzhen; Yin, Dongxue; Han, Xinhui; Ren, Guangxin; Yang, Gaihe

    2015-01-01

    Energy crisis is receiving attention with regard to the global economy and environmental sustainable development. Developing new energy resources to optimize the energy supply structure has become an important measure to prevent energy shortage as well as achieving energy conservation and emission reduction in China. This study proposed the concept of energy agriculture and constructed an energy agricultural technical support system based on the analysis of energy supply and demand and China's foreign dependence on energy resources, combined with the function of agriculture in the energy field. Manufacturing technology equipment and agricultural and forestry energy, including crop or forestry plants and animal feces, were used in the system. The current status and future potential of China's marginal land resources, energy crop germplasm resources, and agricultural and forestry waste energy-oriented resources were analyzed. Developing the function of traditional agriculture in food production may promote China's social, economic, and environmental sustainable development and achieve energy saving and emission reduction. PMID:25874229

  18. Current status and future potential of energy derived from Chinese agricultural land: a review.

    PubMed

    Zhai, Ningning; Mao, Chunlan; Feng, Yongzhong; Zhang, Tong; Xing, Zhenjie; Wang, Yanhong; Zou, Shuzhen; Yin, Dongxue; Han, Xinhui; Ren, Guangxin; Yang, Gaihe

    2015-01-01

    Energy crisis is receiving attention with regard to the global economy and environmental sustainable development. Developing new energy resources to optimize the energy supply structure has become an important measure to prevent energy shortage as well as achieving energy conservation and emission reduction in China. This study proposed the concept of energy agriculture and constructed an energy agricultural technical support system based on the analysis of energy supply and demand and China's foreign dependence on energy resources, combined with the function of agriculture in the energy field. Manufacturing technology equipment and agricultural and forestry energy, including crop or forestry plants and animal feces, were used in the system. The current status and future potential of China's marginal land resources, energy crop germplasm resources, and agricultural and forestry waste energy-oriented resources were analyzed. Developing the function of traditional agriculture in food production may promote China's social, economic, and environmental sustainable development and achieve energy saving and emission reduction.

  19. Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2-N2 potentials.

    PubMed

    Karimi-Jafari, M H; Ashouri, M

    2011-05-28

    Based on definition of angular central moments, a quantitative measure is proposed for comparative assessment of the anisotropy of different intermolecular potential energy surfaces at different intermolecular distances. Angular spreadness, skewness and peakedness are three features of anisotropy that are used here to describe the distribution of values of interaction energy around its isotropic component. In agreement with qualitative interpretations, the proposed measure exhibits a sharp change in the R-dependent pattern of anisotropy at an intermediate distance where the repulsive forces on the average overcome the attractive ones. The R-dependence of anisotropy of available N(2)-N(2) potentials is examined in comparison with bare ab initio data and considerable discrepancies are found at distances shorter than the onset of repulsion. It is shown that the full experimentally derived potentials with simplified functional forms do not reproduce the correct anisotropy of interaction energy.

  20. Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

    PubMed

    Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco

    2013-12-10

    The development of a "first principles" water potential with flexible monomers (MB-pol) for molecular simulations of water systems from gas to condensed phases is described. MB-pol is built upon the many-body expansion of the intermolecular interactions, and the specific focus of this study is on the two-body term (V2B) representing the full-dimensional intermolecular part of the water dimer potential energy surface. V2B is constructed by fitting 40,000 dimer energies calculated at the CCSD(T)/CBS level of theory and imposing the correct asymptotic behavior at long-range as predicted from "first principles". The comparison of the calculated vibration-rotation tunneling (VRT) spectrum and second virial coefficient with the corresponding experimental results demonstrates the accuracy of the MB-pol dimer potential energy surface.

  1. A terrain-dependent reference atmosphere determination method for available potential energy calculations

    NASA Technical Reports Server (NTRS)

    Koehler, T. L.

    1986-01-01

    An iterative technique that determines the reference atmosphere which incorporates the effects of uneven surface topography is presented. This method has been successfully applied in several available potential energy studies. An alternative method due to Taylor is also evaluated. While Taylor presented excellent continuous formulations of the available potential energy that include topography, his method for determining the reference atmosphere distributions failed to provide the accuracy needed to produce reliable available potential energy estimates. Since topography has a significant influence on the general circulation, it is important to employ techniques that incorporate its effects in the determination of available potential energy.

  2. Generation of available potential energy and the energy cycle during the global weather experiment

    NASA Technical Reports Server (NTRS)

    Salstein, D. A.; Rosen, R. D.

    1986-01-01

    Two major themes were pursued during this research period. The first of these involved examining the impacts of satellite-based data and the forecast model used by the Goddard Laboratory for Atmospheres (GLA) on general circulation statistics. For the other major topic, the diabatic heating fields produced by GLA were examined for one month during the FGGE First Special Observing Period. As part of that effort, the three-dimensional distribution of the four component heating fields were studied, namely those due to shortwave radiation, Q sub SW, longwave radiation, Q sub LW, sensible heating, Q sub S, and latent heating, Q sub L. These components were calculated as part of the GLA analysis/forecast system and archived every quarter day; from these archives cross products with temperature were computed to enable the direct calculation of certain terms of the large-scale atmospheric energy cycle, namely those involving the generation of available potential energy (APE). The decision to archive the diabatic heating components separately has enabled researchers to study the role of the various processes that drive the energy cycle of the atmosphere.

  3. Curved branes with regular support

    NASA Astrophysics Data System (ADS)

    Antoniadis, Ignatios; Cotsakis, Spiros; Klaoudatou, Ifigeneia

    2016-09-01

    We study spacetime singularities in a general five-dimensional braneworld with curved branes satisfying four-dimensional maximal symmetry. The bulk is supported by an analog of perfect fluid with the time replaced by the extra coordinate. We show that contrary to the existence of finite-distance singularities from the brane location in any solution with flat (Minkowski) branes, in the case of curved branes there are singularity-free solutions for a range of equations of state compatible with the null energy condition.

  4. Pressure-strain energy redistribution in compressible turbulence: return-to-isotropy versus kinetic-potential energy equipartition

    NASA Astrophysics Data System (ADS)

    Lee, Kurnchul; Venugopal, Vishnu; Girimaji, Sharath S.

    2016-08-01

    Return-to-isotropy and kinetic-potential energy equipartition are two fundamental pressure-moderated energy redistributive processes in anisotropic compressible turbulence. Pressure-strain correlation tensor redistributes energy among various Reynolds stress components and pressure-dilatation is responsible for energy reallocation between dilatational kinetic and potential energies. The competition and interplay between these pressure-based processes are investigated in this study. Direct numerical simulations (DNS) of low turbulent Mach number dilatational turbulence are performed employing the hybrid thermal Lattice Boltzman method (HTLBM). It is found that a tendency towards equipartition precedes proclivity for isotropization. An evolution towards equipartition has a collateral but critical effect on return-to-isotropy. The preferential transfer of energy from strong (rather than weak) Reynolds stress components to potential energy accelerates the isotropization of dilatational fluctuations. Understanding of these pressure-based redistributive processes is critical for developing insight into the character of compressible turbulence.

  5. The Potential for Harvesting Energy from the Movement of Trees

    PubMed Central

    McGarry, Scott; Knight, Chris

    2011-01-01

    Over the last decade, wireless devices have decreased in size and power requirements. These devices generally use batteries as a power source but can employ additional means of power, such as solar, thermal or wind energy. However, sensor networks are often deployed in conditions of minimal lighting and thermal gradient such as densely wooded environments, where even normal wind energy harvesting is limited. In these cases a possible source of energy is from the motion of the trees themselves. We investigated the amount of energy and power available from the motion of a tree in a sheltered position, during Beaufort 4 winds. We measured the work performed by the tree to lift a mass, we measured horizontal acceleration of free movement, and we determined the angular deflection of the movement of the tree trunk, to determine the energy and power available to various types of harvesting devices. We found that the amount of power available from the tree, as demonstrated by lifting a mass, compares favourably with the power required to run a wireless sensor node. PMID:22163695

  6. The potential for harvesting energy from the movement of trees.

    PubMed

    McGarry, Scott; Knight, Chris

    2011-01-01

    Over the last decade, wireless devices have decreased in size and power requirements. These devices generally use batteries as a power source but can employ additional means of power, such as solar, thermal or wind energy. However, sensor networks are often deployed in conditions of minimal lighting and thermal gradient such as densely wooded environments, where even normal wind energy harvesting is limited. In these cases a possible source of energy is from the motion of the trees themselves. We investigated the amount of energy and power available from the motion of a tree in a sheltered position, during Beaufort 4 winds. We measured the work performed by the tree to lift a mass, we measured horizontal acceleration of free movement, and we determined the angular deflection of the movement of the tree trunk, to determine the energy and power available to various types of harvesting devices. We found that the amount of power available from the tree, as demonstrated by lifting a mass, compares favourably with the power required to run a wireless sensor node.

  7. New potential high energy density compounds: Oxadiaziridine derivatives

    NASA Astrophysics Data System (ADS)

    Yang, Jing; Chi, Wei-Jie

    2014-10-01

    The -CN, -N3, -NF2, -NH2, -NHNO2, -NO2, and -ONO2 derivatives of oxadiaziridine were studied using B3LYP/6-311G** level of density functional theory. The gas phase heats of formation of oxadiaziridine derivatives were calculated by isodesmic reaction. All these compounds have high and positive heats of formation due to strain energies of small ring. Detonation properties were calculated via Kamlet-Jacobes equations and specific impulse. The effects of substituent groups on detonation performance were discussed. The impact sensitivity was estimated according to the "available free space per molecule in unit cell" and "energy gaps" methods. The similar conclusions were given by two different methods. The effects of substituents on impact sensitivity were discussed. According to the given estimations of detonation performance and sensitivity, some oxadiaziridine derivatives may be considered promising high energies materials.

  8. Potential impact of contrails on solar energy gain

    NASA Astrophysics Data System (ADS)

    Weihs, P.; Rennhofer, M.; Baumgartner, D.; Gadermaier, J.; Wagner, J.; Laube, W.

    2014-08-01

    We investigated the effect of contrails on global shortwave radiation and on solar energy gain. The study was done for days with a high contrail persistence and looking at situations where the contrails were obstructing the sun. Measurements of cloudiness using a fish eye camera, diffuse and direct shortwave measurements and measurements of the short circuit current of three different types of photovoltaic (PV) modules were performed at the solar observatory Kanzelhöhe (1540 m a.s.l.) during a period of one year with a time resolution of one minute. Our results show that contrails moving between sun and observer/sensor may reduce the global radiation by up to 72%. A statistic of contrail persistence and influence of contrails on global irradiance and solar energy gain is presented. The losses in solar energy gain that were recorded may even be critical under some circumstances for PV system performance.

  9. Potential impact of contrails on solar energy gain

    NASA Astrophysics Data System (ADS)

    Weihs, P.; Rennhofer, M.; Baumgartner, D. J.; Gadermaier, J.; Wagner, J. E.; Gehring, J. E.; Laube, W.

    2015-03-01

    The effect of contrails on global short-wave radiation (sum of direct and downward diffuse solar radiation) and on solar energy gain was investigated. The study was performed during days with high contrail persistence and focused on situations where the contrails were obstructing the sun. Measurements of cloudiness using a fish-eye camera, diffuse and direct short-wave measurements and measurements of the short circuit current of three different types of photovoltaic (PV) modules were performed at the Kanzelhöhe Observatory (1540 m a.s.l.) with a time resolution of 1 min over a period of 1 year. The results show that contrails moving between sun and observer/sensor may reduce the global radiation by up to 72%. An analysis of contrail persistence and the influence of contrails on global irradiance and solar energy gain is presented. The losses in solar energy gain that were recorded may be critical under specific circumstances.

  10. Nitroborazines as potential high energy materials: density functional theoretical calculations.

    PubMed

    Janning, Jay D; Ball, David W

    2010-05-01

    As part of a search for new high energy density materials, we used density functional theoretical calculations to determine the thermochemical properties of various nitro-substituted borazine molecules. Optimized geometries, vibrational frequencies and spectra, and enthalpies of formation and combustion were determined for nitroborazine, dinitroborazine, trinitroborazine, and methyltrinitroborazine with substituents on either the boron atoms or the nitrogen atoms of the parent borazine ring. Our results indicate that the specific enthalpy of combustion ranged from 4 to 11 kJ g(-1), with increasing substitution of nitro groups lowering the energy of combustion per unit mass.

  11. Nonlinear time-varying potential bistable energy harvesting from human motion

    NASA Astrophysics Data System (ADS)

    Cao, Junyi; Wang, Wei; Zhou, Shengxi; Inman, Daniel J.; Lin, Jing

    2015-10-01

    A theoretical and experimental investigation into nonlinear bistable energy harvesting with time-varying potential energy is presented. The motivation for examining time-varying potentials comes from the desire to harvest energy from human motion. Time-varying potential energy function of bistable oscillator with respect to the swing angle are established to derive the governing electromechanical model for harvesting vibration energy from the swaying motion during human walking or running. Numerical simulations show good agreement with the experimental potential energy function under different swing angles. Various motion speed treadmill tests are performed to demonstrate the advantage of time-varying bistable harvesters over linear and monostable ones in harvesting energy from human motion.

  12. Unveiling the intricacies of the curved-field ion mirror.

    PubMed

    Maechler, Lars; Fillipov, Igor; Derrick, Peter J

    2015-01-01

    In time-of-flight (ToF) mass spectrometry, non-linear ion mirrors, i.e. mirrors that produce a non-linear potential in which the ions fly, can focus ions exhibiting a very broad kinetic energy distribution. Besides the quadratic potential, the so-called curved field has been used in mirrors as a non-linear potential over the past 20 years. The curved field has, however, only been loosely defined. The focusing properties of the curved field appear to have never been mathematically investigated and explained. In this work, we put forward a rigid definition of the curved field and investigate the properties of it in terms of focusing and transmission. This rigid definition shows the curved field as a two-parameter function for a given mirror length and maximum potential, which can be optimized in terms of ToF distribution/resolution. Such an optimization was performed in one- dimension (1D) by solving the ToF integral equation numerically. The characteristics of optimized configurations arrived at through a comparison with mirrors with polynomial distance-potential relationships are assessed. These optimised solutions cannot be approximated in 1D by a common set of polynomial terms. There are optimised configurations affording ideal energy focussing, but on closer inspection, these potential distributions are found to be, in fact, quadratic potentials. There are other optimised solutions that afford good energy focussing in cases of there being significant field-free regions between the source/detector and the entrance to the mirror. Some of these configurations are approximated by a linear plus a quadratic term, others need higher-order terms to be approximated. To facilitate 3D investigation, the optimised solutions in 1D were used to set the initial voltages on electrodes in a rotationally symmetric mirror, which was modelled with the computer package SIMION 8.0. The SIMION ion-flight simulations revealed that the other optimised solutions with higher-order terms

  13. Sustainable Development and Energy Geotechnology Potential Roles for Geotechnical Engineering

    SciTech Connect

    FragaszyProgram Dire, Dr. R. J.; Santamarina, Carlos; Espinoza, N.; Jang, J.W.; Jung, J.W.; Tsouris, Costas

    2011-01-01

    The world is facing unprecedented challenges related to energy resources, global climate change, material use, and waste generation. Failure to address these challenges will inhibit the growth of the developing world and will negatively impact the standard of living and security of future generations in all nations. The solutions to these challenges will require multidisciplinary research across the social and physical sciences and engineering. Although perhaps not always recognized, geotechnical engineering expertise is critical to the solution of many energy and sustainability-related problems. Hence, geotechnical engineers and academicians have opportunity and responsibility to contribute to the solution of these worldwide problems. Research will need to be extended to non-standard issues such as thermal properties of soils; sediment and rock response to extreme conditions and at very long time scales; coupled hydro-chemo-thermo-bio-mechanical processes; positive feedback systems; the development of discontinuities; biological modification of soil properties; spatial variability; and emergent phenomena. Clearly, the challenges facing geotechnical engineering in the future will require a much broader knowledge base than our traditional educational programs provide. The geotechnical engineering curricula, from undergraduate education through continuing professional education, must address the changing needs of a profession that will increasingly be engaged in alternative/renewable energy production; energy efficiency; sustainable design, enhanced and more efficient use of natural resources, waste management, and underground utilization.

  14. Potential displacement of petroleum imports by solar energy technologies

    SciTech Connect

    DeLeon, P.; Jackson, B.L.; McNown, R.F.; Mahrenholz, G.J.

    1980-05-01

    The United States currently imports close to half of its petroleum requirements. This report delineates the economic, social, and political costs of such a foreign oil dependency. These costs are often intangible, but combined they clearly constitute a greater price for imported petroleum than the strictly economic cost. If we can assume that imported oil imposes significant socioeconomic costs upon the American economy and society, one way to reduce these costs is to develop alternative, domestic energy sources - such as solar energy technologies - which can displace foreign petroleum. The second half of this report estimates that by the year 2000, solar energy technologies can displace 3.6 quads of petroleum. This figure includes solar energy applications in utilities, industrial and agricultural process heat, and transportation. The estimate can be treated as a lower bound; if the United States were to achieve the proposed goal of 20 quads by 2000, the amount of displaced oil probably would be greater. Although all the displaced oil would not be imported, the reduction in imported petroleum would relieve many of the conditions that increase the present cost of foreign oil to the American consumer.

  15. Assessment of the Technical Potential for Achieving Net Zero-Energy Buildings in the Commercial Sector

    SciTech Connect

    Griffith, B.; Long, N.; Torcellini, P.; Judkoff, R.; Crawley, D.; Ryan, J.

    2007-12-01

    This report summarizes the findings from research conducted at NREL to assess the technical potential for zero-energy building technologies and practices to reduce the impact of commercial buildings on the U.S. energy system. Commercial buildings currently account for 18% of annual U.S. energy consumption, and energy use is growing along with overall floor area. Reducing the energy use of this sector will require aggressive research goals and rapid implementation of the research results.

  16. Rivers of Energy: The Hydropower Potential. Worldwatch Paper No. 44.

    ERIC Educational Resources Information Center

    Deudney, Daniel

    Described are the history, current status and future potential of hydroelectric power in the world. Issues discussed include the environmental and social impacts of dam construction, and the use of small-scale hydroelectric installations in developing nations. Also considered are hydroelectric development of the world's remote regions, the need to…

  17. 3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

    ERIC Educational Resources Information Center

    Kaliakin, Danil S.; Zaari, Ryan R.; Varganov, Sergey A.

    2015-01-01

    Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be…

  18. Diabatic heating fields and the generation of available potential energy during FGGE

    NASA Technical Reports Server (NTRS)

    Salstein, David A.; Rosen, Richard D.; Baker, Wayman E.; Kalnay, Eugenia

    1986-01-01

    Global diabatic heating is estimated using fields of directly computed heating components, in particular those due to shortwave radiation, longwave radiation, sensible heating, and latent heating produced every 6 hours. The role of average fields of diabatic heating in the generation of available potential energy is examined. It is observed that latent heating is most significant in generating available potential energy.

  19. Geothermal energy: a proven resource with costly potential

    SciTech Connect

    Not Available

    1980-08-01

    The commercial use of geothermal energy to generate electricity has been spreading across the country since the California Geyser site was developed in 1960. Petroleum companies see geothermal power generation as a way to broaden their own base. The binary-cycle technology to use hydrothermal resources will be ready by 1985. Power generation from geothermal heat will be costly even though the resource itself is free and renewable; but the economics will improve as fossil-fuel prices increase. (DCK)

  20. Transportation and energy efficiency: Promised potentials, serious roadblocks

    SciTech Connect

    Kraft-Oliver, T.V.

    1995-12-31

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

  1. Energy Potential of Biomass from Conservation Grasslands in Minnesota, USA

    PubMed Central

    Jungers, Jacob M.; Fargione, Joseph E.; Sheaffer, Craig C.; Wyse, Donald L.; Lehman, Clarence

    2013-01-01

    Perennial biomass from grasslands managed for conservation of soil and biodiversity can be harvested for bioenergy. Until now, the quantity and quality of harvestable biomass from conservation grasslands in Minnesota, USA, was not known, and the factors that affect bioenergy potential from these systems have not been identified. We measured biomass yield, theoretical ethanol conversion efficiency, and plant tissue nitrogen (N) as metrics of bioenergy potential from mixed-species conservation grasslands harvested with commercial-scale equipment. With three years of data, we used mixed-effects models to determine factors that influence bioenergy potential. Sixty conservation grassland plots, each about 8 ha in size, were distributed among three locations in Minnesota. Harvest treatments were applied annually in autumn as a completely randomized block design. Biomass yield ranged from 0.5 to 5.7 Mg ha−1. May precipitation increased biomass yield while precipitation in all other growing season months showed no affect. Averaged across all locations and years, theoretical ethanol conversion efficiency was 450 l Mg−1 and the concentration of plant N was 7.1 g kg−1, both similar to dedicated herbaceous bioenergy crops such as switchgrass. Biomass yield did not decline in the second or third year of harvest. Across years, biomass yields fluctuated 23% around the average. Surprisingly, forb cover was a better predictor of biomass yield than warm-season grass with a positive correlation with biomass yield in the south and a negative correlation at other locations. Variation in land ethanol yield was almost exclusively due to variation in biomass yield rather than biomass quality; therefore, efforts to increase biomass yield might be more economical than altering biomass composition when managing conservation grasslands for ethanol production. Our measurements of bioenergy potential, and the factors that control it, can serve as parameters for assessing the economic

  2. Methane recovery from coalbeds: a potential energy source

    SciTech Connect

    Mroz, T.H.; Ryan, J.G.; Byrer, C.W.

    1983-10-01

    This document integrates all of the available geologic and coal resource data that have been acquired in the Coalbed Methane Project over the past 5 years to determine the stratigraphic units and geographical areas wherein the methane production potential is classified as favorable. Sixteen basins were included in this compilation. Each basin is a chapter in this report. The chapter write-ups feature sections on geology, coal resource, potential methane resource and recommendations for development of the technology base needed to estimate recovery potential. Information used in the sections is supported by a list of references. The integration of these data has removed much of the uncertainty about what production potential exists and where the favorable trends are located in the basin. This will aid the producers who are considering well-drilling ventures for coalbed methane recovery. Estimates of production performance from any new wells can only be developed once fundamental reservoir property measurements are acquired. This is the next field activity required. Preliminary results of the coalbed methane resource effort show that many of the coal regions in the US have significant volumes of coalbed methane. The evaluation of the core desorption data from over 50 cooperative wells has helped DOE to refine the in-place methane estimates of the various coal regions. The summary of the methane resource estimates for 16 basins is shown in the Summary of Results Table. Based upon these initial results, the basins showing a high resource estimate of coalbed methane include the Piceance, Northern Appalachian, Central Appalachian, Powder River, and Greater Green River.

  3. Application of potential constants: Empirical determination of molecular energy components for diatomic molecules—II

    NASA Astrophysics Data System (ADS)

    Ohwada, Ken

    The harmonic and anharmonic potential (force) constants which are usually available from a normal coordinate analysis for a diatomic molecule are applied to determine the molecular energy components such as the electronic kinetic energy, the total electrostatic potential energy, the electron—nuclear attraction energy, the electron—electron repulsion energy, the nuclear—nuclear repulsion energy, and the Hartree—Fock eigen-value sum. The method developed here is based on an inhomogeneous linear third-order differential equation derived from the quantum mechanical virial theorem, and a homogeneity hypothesis of the molecular energy with respect to the atomic number. To confirm the utility of the method, the calculated molecular energy components of diatomic molecules are compared with available Hartree—Fock data. It is concluded from this data that the present method is simple and useful for evaluating the molecular energy components of various diatomic molecules.

  4. Consequences of Converting Graded to Action Potentials upon Neural Information Coding and Energy Efficiency

    PubMed Central

    Sengupta, Biswa; Laughlin, Simon Barry; Niven, Jeremy Edward

    2014-01-01

    Information is encoded in neural circuits using both graded and action potentials, converting between them within single neurons and successive processing layers. This conversion is accompanied by information loss and a drop in energy efficiency. We investigate the biophysical causes of this loss of information and efficiency by comparing spiking neuron models, containing stochastic voltage-gated Na+ and K+ channels, with generator potential and graded potential models lacking voltage-gated Na+ channels. We identify three causes of information loss in the generator potential that are the by-product of action potential generation: (1) the voltage-gated Na+ channels necessary for action potential generation increase intrinsic noise and (2) introduce non-linearities, and (3) the finite duration of the action potential creates a ‘footprint’ in the generator potential that obscures incoming signals. These three processes reduce information rates by ∼50% in generator potentials, to ∼3 times that of spike trains. Both generator potentials and graded potentials consume almost an order of magnitude less energy per second than spike trains. Because of the lower information rates of generator potentials they are substantially less energy efficient than graded potentials. However, both are an order of magnitude more efficient than spike trains due to the higher energy costs and low information content of spikes, emphasizing that there is a two-fold cost of converting analogue to digital; information loss and cost inflation. PMID:24465197

  5. Consequences of converting graded to action potentials upon neural information coding and energy efficiency.

    PubMed

    Sengupta, Biswa; Laughlin, Simon Barry; Niven, Jeremy Edward

    2014-01-01

    Information is encoded in neural circuits using both graded and action potentials, converting between them within single neurons and successive processing layers. This conversion is accompanied by information loss and a drop in energy efficiency. We investigate the biophysical causes of this loss of information and efficiency by comparing spiking neuron models, containing stochastic voltage-gated Na(+) and K(+) channels, with generator potential and graded potential models lacking voltage-gated Na(+) channels. We identify three causes of information loss in the generator potential that are the by-product of action potential generation: (1) the voltage-gated Na(+) channels necessary for action potential generation increase intrinsic noise and (2) introduce non-linearities, and (3) the finite duration of the action potential creates a 'footprint' in the generator potential that obscures incoming signals. These three processes reduce information rates by ∼50% in generator potentials, to ∼3 times that of spike trains. Both generator potentials and graded potentials consume almost an order of magnitude less energy per second than spike trains. Because of the lower information rates of generator potentials they are substantially less energy efficient than graded potentials. However, both are an order of magnitude more efficient than spike trains due to the higher energy costs and low information content of spikes, emphasizing that there is a two-fold cost of converting analogue to digital; information loss and cost inflation.

  6. Energy use reduction potential in the beet sugar industry

    SciTech Connect

    Barron, T.S.; Cleary, M.

    1985-01-01

    Process energy use data are presented for most of the forty operating beet sugar factories in the United States. Sixty percent of the processing capacity is in states that actively pursue cogeneration projects. Most of the present factories cogenerate steam and electricity for their own use. Fossil fuel boilers and low- to medium-pressure steam turbines are used exclusively for this purpose. Three alternative cogeneration technologies are evaluated, with economic feasibility found to depend on the price at which excess electricity can be sold.

  7. Energy use reduction potential in the beet sugar industry

    SciTech Connect

    Barron, T.S.; Heist, J.A.

    1984-01-01

    Process energy use data are presented for most of the forty operating beet sugar factories in the United States. Sixty percent of the processing capacity is in states that actively pursue cogeneration projects. Most of the present factories cogenerate steam and electricity for their own use. Fossil fuel boilers and low- to medium-pressure steam turbines are used exclusively for this purpose. Three alternative cogeneration technologies are evaluated, with economic feasibility found to depend on the price at which excess electricity can be sold.

  8. Effective Potential Energies and Transport Properties for Nitrogen and Oxygen

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene; Kwak, Dochan (Technical Monitor)

    2001-01-01

    The results of recent theoretical studies for N--N2, O--O2, N2--N2 interactions are applied to the transport properties of nitrogen and oxygen gases. The theoretical results are used to select suitable oxygen interaction energies from previous work for determining the diffusion and viscosity coefficients at high temperatures. A universal formulation is applied to determine the collision integrals for O2--O2 interactions at high temperatures and to calculate certain ratios for determining higher-order collision integrals.

  9. The global technical potential of bio-energy in 2050 considering sustainability constraints.

    PubMed

    Haberl, Helmut; Beringer, Tim; Bhattacharya, Sribas C; Erb, Karl-Heinz; Hoogwijk, Monique

    2010-12-01

    Bio-energy, that is, energy produced from organic non-fossil material of biological origin, is promoted as a substitute for non-renewable (e.g., fossil) energy to reduce greenhouse gas (GHG) emissions and dependency on energy imports. At present, global bio-energy use amounts to approximately 50 EJ/yr, about 10% of humanity's primary energy supply. We here review recent literature on the amount of bio-energy that could be supplied globally in 2050, given current expectations on technology, food demand and environmental targets ('technical potential'). Recent studies span a large range of global bio-energy potentials from ≈30 to over 1000 EJ/yr. In our opinion, the high end of the range is implausible because of (1) overestimation of the area available for bio-energy crops due to insufficient consideration of constraints (e.g., area for food, feed or nature conservation) and (2) too high yield expectations resulting from extrapolation of plot-based studies to large, less productive areas. According to this review, the global technical primary bio-energy potential in 2050 is in the range of 160-270 EJ/yr if sustainability criteria are considered. The potential of bio-energy crops is at the lower end of previously published ranges, while residues from food production and forestry could provide significant amounts of energy based on an integrated optimization ('cascade utilization') of biomass flows.

  10. Technology-Policy Driven Potential for Energy Decarbonization of the USA

    NASA Astrophysics Data System (ADS)

    Ling, F. H.; Baka, J.; Kammen, D. M.

    2006-12-01

    Mounting evidence for climate change and geopolitical rivalry for oil show that the business-as-usual policies of energy development are unsustainable. The US is today on a path of increased energy consumption and greenhouse gas emissions: 1.5% annual growth in energy use with 136 quads consumed in 2025 and 190 quads consumed in 2050 unless efforts are made to reduce demand growth and develop alternative energy. In stark contrast to these trends, the Kyoto protocol calls for 5% emissions cuts from 1990 levels by 2012. Moreover, there is scientific consensus that worldwide emissions reductions of at least 80% are needed by mid-century in order to avoid irreversible climate changes. To fully examine the opportunities for dramatic decarbonization of the energy economy, scenarios based on the learning curves of key energy technologies are needed to compare the relative costs and benefits of different future projections. Despite under-funding, the history of investment in energy innovation demonstrates that enormous gains can be achieved for both energy efficiency and production through research programs that have been linked to implemented policies. With continued and increased interactions between research and policy, we demonstrate dramatic but achievable scenarios for decarbonization in two of the largest sectors of the US economy: electricity generation and the light vehicle transportation. Through incremental development and deployment of innovations in end-use efficiency, renewable energies, nuclear power, vehicle design, bio-fuels, and engine technologies; reductions of more than 80% from today's levels can be achieved by 2050.

  11. Calibrated energy simulations of potential energy savings in actual retail buildings

    NASA Astrophysics Data System (ADS)

    Alhafi, Zuhaira

    Retail stores are commercial buildings with high energy consumption due to their typically large volumes and long hours of operation. This dissertation assesses heating, ventilating and air conditioning saving strategies based on energy simulations with input parameters from actual retail buildings. The dissertation hypothesis is that "Retail store buildings will save a significant amount of energy by (1) modifying ventilation rates, and/or (2) resetting set point temperatures. These strategies have shown to be beneficial in previous studies. As presented in the literature review, potential energy savings ranged from 0.5% to 30% without compromising indoor thermal comfort and indoor air quality. The retail store buildings can be ventilated at rates significantly lower than rates called for in the ASHRAE Standard 62.1-2010 while maintaining acceptable indoor air quality. Therefore, two dissertation objectives are addressed: (1) Investigate opportunities to reduce ventilation rates that do not compromise indoor air quality in retail stores located in Central Pennsylvania, (2) Investigate opportunities to increase (in summer) and decrease (in winter) set point temperatures that do not compromise thermal comfort. This study conducted experimental measurements of ventilation rates required to maintain acceptable air quality and indoor environmental conditions requirements for two retail stores using ASHRAE Standard 62.1_2012. More specifically, among other parameters, occupancy density, indoor and outdoor pollutant concentrations, and indoor temperatures were measured continuously for one week interval. One of these retail stores were tested four times for a yearlong time period. Pollutants monitored were formaldehyde, carbon dioxide, particle size distributions and concentrations, as well as total volatile organic compounds. As a part of the base protocol, the number of occupants in each store was hourly counted during the test, and the results reveal that the occupant

  12. Non-resonant energy harvesting via an adaptive bistable potential

    NASA Astrophysics Data System (ADS)

    Haji Hosseinloo, Ashkan; Turitsyn, Konstantin

    2016-01-01

    Narrow bandwidth and easy detuning, inefficiency in broadband and non-stationary excitations, and difficulties in matching a linear harvester’s resonance frequency to low-frequency excitations at small scales, have convinced researchers to investigate nonlinear, and in particular bistable, energy harvesters in recent years. However, bistable harvesters suffer from co-existing low and high energy orbits, and sensitivity to initial conditions, and have recently been proven inefficient when subjected to many real-world random and non-stationary excitations. Here, we propose a novel non-resonant buy-low-sell-high strategy that can significantly improve the harvester’s effectiveness at low frequencies in a much more robust fashion. This strategy could be realized by a passive adaptive bistable system. Simulation results confirm the high effectiveness of the adaptive bistable system following a buy-low-sell-high logic when subjected to harmonic and random non-stationary walking excitations compared to its conventional bistable and linear counterparts.

  13. Effective low-energy potential for slow Dirac fermions in Einstein-Cartan gravity with torsion and chameleon field

    NASA Astrophysics Data System (ADS)

    Ivanov, A. N.; Wellenzohn, M.

    2015-12-01

    We derive the most general effective low-energy potential to order O (1 /m ) for slow Dirac fermions with mass m , coupled to gravitational, chameleon and torsion fields in the Einstein-Cartan gravity. The obtained results can be applied to the experimental analysis of gravitational, chameleon and torsion interactions in terrestrial laboratories. We discuss the use of rotating coordinate systems, caused by rotations of devices, for measurements of the torsion vector and tensor components, caused by minimal torsion-fermion couplings [A. N. Ivanov and M. Wellenzohn, Phys. Rev. D 92, 065006 (2015)]. Using the most general form of a metric tensor of curved spacetimes in rotating coordinate systems, proposed by Obukhov, Silenko, and Teryaev [Phys. Rev. D 84, 024025 (2011)], we extend this metric by the inclusion of the chameleon field and calculate the set of vierbein fields, in terms of which Dirac fermions couple to the torsion vector and tensor components through minimal torsion-fermion couplings. For such a set of vierbein fields we discuss a part of the effective low-energy potential for slow Dirac fermions, coupled to gravitational, chameleon and torsion fields to order O (1 ) in the large fermion mass expansion.

  14. Morse potential, symmetric Morse potential and bracketed bound-state energies

    NASA Astrophysics Data System (ADS)

    Znojil, Miloslav

    2016-04-01

    For the needs of non-perturbative quantum theory, an upgraded concept of solvability is proposed. In a broader methodical context, the innovation involves Schrödinger equations which are piecewise analytic and piecewise solvable in terms of special (in our illustrative example, Whittaker) functions. In a practical implementation of our symbolic-manipulation-based approach, we work with a non-analyticity in the origin. A persuasive advantage is then found in the both-sidedness of our iterative localization of the energies.

  15. Energy potential from livestock and poultry wastes in the South. Agricultural Economic Report

    SciTech Connect

    Jones, H.B.; Ogden, E.A.

    1984-11-01

    Livestock and poultry wastes could produce significant amounts of biomass energy if conventional energy prices continue to rise. This study estimates the economically recoverable energy available through anaerobic digestion or direct burning of animal wastes in the South for the base year 1980 with projections for 1985 and 1990. Potential thermal energy from livestock and poultry wastes in 1990 could total more than 79.5 trillion Btu, or about 30 percent of the energy from such sources nationwide. The total potential farm value of biomass energy from livestock and poultry enterprises in the South could range from $344 million to $1.08 billion in 1990 depending upon the types of conventional energy displaced. Energy products from these wastes attained their highest value when substituted for LP gas.

  16. The Skipping Rope Curve

    ERIC Educational Resources Information Center

    Nordmark, Arne; Essen, Hanno

    2007-01-01

    The equilibrium of a flexible inextensible string, or chain, in the centrifugal force field of a rotating reference frame is investigated. It is assumed that the end points are fixed on the rotation axis. The shape of the curve, the skipping rope curve or "troposkien", is given by the Jacobi elliptic function sn. (Contains 3 figures.)

  17. Colloids exposed to random potential energy landscapes: From particle number density to particle-potential and particle-particle interactions.

    PubMed

    Bewerunge, Jörg; Sengupta, Ankush; Capellmann, Ronja F; Platten, Florian; Sengupta, Surajit; Egelhaaf, Stefan U

    2016-07-28

    Colloidal particles were exposed to a random potential energy landscape that has been created optically via a speckle pattern. The mean particle density as well as the potential roughness, i.e., the disorder strength, were varied. The local probability density of the particles as well as its main characteristics were determined. For the first time, the disorder-averaged pair density correlation function g((1))(r) and an analogue of the Edwards-Anderson order parameter g((2))(r), which quantifies the correlation of the mean local density among disorder realisations, were measured experimentally and shown to be consistent with replica liquid state theory results.

  18. Brittle fracture in a periodic structure with internal potential energy

    PubMed Central

    Mishuris, Gennady S.; Slepyan, Leonid I.

    2014-01-01

    We consider a brittle fracture taking account of self-equilibrated distributed stresses existing at microlevel in the absence of external forces. To determine how the latter can affect the crack equilibrium and growth, a model of a structured linearly elastic body is introduced, consisting of two equal symmetrically arranged layers (or half-planes) connected by an interface as a prospective crack path. The interface comprises a discrete set of elastic bonds. In the initial state, the bonds are assumed to be stressed in such a way that tensile and compressive forces of the same value alternate. In the general considerations, the layers are assumed to be of an unspecified periodic structure, where such self-equilibrated stresses may also exist. A two-line chain and a lattice are examined as the specified structure. We consider the states of the body-with-a-crack under such microlevel stresses (MS) and under a combined action of the remote forces and MS. Analytical solutions to the considered problems are presented based on the introduction of a selective discrete transform. We demonstrate that MS can increase as well as decrease the crack resistance depending on the internal energy level. We also discuss different scenarios of the crack growth. PMID:24808756

  19. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

    NASA Astrophysics Data System (ADS)

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S.; Techert, Simone; Strocov, Vladimir N.; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-01

    Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

  20. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

    PubMed Central

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S.; Techert, Simone; Strocov, Vladimir N.; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-01

    Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future. PMID:26821751